WorldWideScience

Sample records for clusters quantum methods

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

    Science.gov (United States)

    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.

  2. Anharmonic effects in the quantum cluster equilibrium method

    Science.gov (United States)

    von Domaros, Michael; Perlt, Eva

    2017-03-01

    The well-established quantum cluster equilibrium (QCE) model provides a statistical thermodynamic framework to apply high-level ab initio calculations of finite cluster structures to macroscopic liquid phases using the partition function. So far, the harmonic approximation has been applied throughout the calculations. In this article, we apply an important correction in the evaluation of the one-particle partition function and account for anharmonicity. Therefore, we implemented an analytical approximation to the Morse partition function and the derivatives of its logarithm with respect to temperature, which are required for the evaluation of thermodynamic quantities. This anharmonic QCE approach has been applied to liquid hydrogen chloride and cluster distributions, and the molar volume, the volumetric thermal expansion coefficient, and the isobaric heat capacity have been calculated. An improved description for all properties is observed if anharmonic effects are considered.

  3. Puzzle of magnetic moments of Ni clusters revisited using quantum Monte Carlo method.

    Science.gov (United States)

    Lee, Hung-Wen; Chang, Chun-Ming; Hsing, Cheng-Rong

    2017-02-28

    The puzzle of the magnetic moments of small nickel clusters arises from the discrepancy between values predicted using density functional theory (DFT) and experimental measurements. Traditional DFT approaches underestimate the magnetic moments of nickel clusters. Two fundamental problems are associated with this puzzle, namely, calculating the exchange-correlation interaction accurately and determining the global minimum structures of the clusters. Theoretically, the two problems can be solved using quantum Monte Carlo (QMC) calculations and the ab initio random structure searching (AIRSS) method correspondingly. Therefore, we combined the fixed-moment AIRSS and QMC methods to investigate the magnetic properties of Ni n (n = 5-9) clusters. The spin moments of the diffusion Monte Carlo (DMC) ground states are higher than those of the Perdew-Burke-Ernzerhof ground states and, in the case of Ni 8-9 , two new ground-state structures have been discovered using the DMC calculations. The predicted results are closer to the experimental findings, unlike the results predicted in previous standard DFT studies.

  4. Quantum cluster algebras and quantum nilpotent algebras

    Science.gov (United States)

    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

  5. Quantum molecular dynamics: Numerical methods and physical study of the structure, thermodynamics, stability and fragmentation of sodium metallic clusters

    International Nuclear Information System (INIS)

    Blaise, Philippe

    1998-01-01

    The aim of this thesis is to study metallic sodium clusters by numerical simulation. We have developed two ab initio molecular dynamics programs within the formalism of density functional theory. The first is based on the semi-classical extended Thomas-Fermi approach. We use a real-space grid and a Car-Parrinello-like scheme. The computational cost is O(N), and we have built a pseudopotential that speeds up the calculations. By neglecting quantum shell effects, we are able to study a very large set of clusters. We show that sodium cluster energies fit well a liquid drop formula, by adjusting a few parameters. We have investigated breathing modes, surface oscillations and the net charge density. We have shown that the surface energy varies strongly with temperature, and that clusters have a lower melting point than bulk material. We have calculated fission barriers by a constraint method. The second program is based on the quantum Kohn-Sham approach. We use a real-space grid, and combine a generalized Broyden scheme for assuring self-consistency with an iterative Davidson-Lanczos algorithm for solving the Eigen-problem. The cost of the method is much higher. First of all, we have calculated some stable structures for small clusters and their energetics. We obtained very good agreement with previous works. Then, we have investigated highly charged cluster dynamics. We have identified a chaotic fission process. For high fissility systems, we observe a multi-fragmentation dynamics and we find preferential emission of monomers on a characteristic time scale less than a pico-second. This has been simulated for the first time, with the help of our adaptive grid method which follows each fragment as they move apart during the fragmentation. (author)

  6. Quantum annealing for combinatorial clustering

    Science.gov (United States)

    Kumar, Vaibhaw; Bass, Gideon; Tomlin, Casey; Dulny, Joseph

    2018-02-01

    Clustering is a powerful machine learning technique that groups "similar" data points based on their characteristics. Many clustering algorithms work by approximating the minimization of an objective function, namely the sum of within-the-cluster distances between points. The straightforward approach involves examining all the possible assignments of points to each of the clusters. This approach guarantees the solution will be a global minimum; however, the number of possible assignments scales quickly with the number of data points and becomes computationally intractable even for very small datasets. In order to circumvent this issue, cost function minima are found using popular local search-based heuristic approaches such as k-means and hierarchical clustering. Due to their greedy nature, such techniques do not guarantee that a global minimum will be found and can lead to sub-optimal clustering assignments. Other classes of global search-based techniques, such as simulated annealing, tabu search, and genetic algorithms, may offer better quality results but can be too time-consuming to implement. In this work, we describe how quantum annealing can be used to carry out clustering. We map the clustering objective to a quadratic binary optimization problem and discuss two clustering algorithms which are then implemented on commercially available quantum annealing hardware, as well as on a purely classical solver "qbsolv." The first algorithm assigns N data points to K clusters, and the second one can be used to perform binary clustering in a hierarchical manner. We present our results in the form of benchmarks against well-known k-means clustering and discuss the advantages and disadvantages of the proposed techniques.

  7. Quantum cluster algebra structures on quantum nilpotent algebras

    CERN Document Server

    Goodearl, K R

    2017-01-01

    All algebras in a very large, axiomatically defined class of quantum nilpotent algebras are proved to possess quantum cluster algebra structures under mild conditions. Furthermore, it is shown that these quantum cluster algebras always equal the corresponding upper quantum cluster algebras. Previous approaches to these problems for the construction of (quantum) cluster algebra structures on (quantized) coordinate rings arising in Lie theory were done on a case by case basis relying on the combinatorics of each concrete family. The results of the paper have a broad range of applications to these problems, including the construction of quantum cluster algebra structures on quantum unipotent groups and quantum double Bruhat cells (the Berenstein-Zelevinsky conjecture), and treat these problems from a unified perspective. All such applications also establish equality between the constructed quantum cluster algebras and their upper counterparts.

  8. Cluster State Quantum Computing

    Science.gov (United States)

    2012-12-01

    probability that the desired target gate ATar has been faithfully implemented on the computational modes given a successful measurement of the ancilla...modes: () = �(†)� 2 2(†) , (3) since Tr ( ATar † ATar )=2Mc for a properly normalized target gate. As we are interested...optimization method we have developed maximizes the success probability S for a given target transformation ATar , for given ancilla resources, and for a

  9. Cluster State Quantum Computation

    Science.gov (United States)

    2014-02-01

    information of relevance to the transformation. We define the fidelity as the probability that the desired target gate ATar has been faithfully...implemented on the computational modes given a successful measurement of the ancilla modes: 2 , (3) since Tr ( ATar † ATar )=2Mc for a properly normalized...photonic gates The optimization method we have developed maximizes the success probability S for a given target transformation ATar , for given

  10. High-order coupled cluster method study of frustrated and unfrustrated quantum magnets in external magnetic fields

    International Nuclear Information System (INIS)

    Farnell, D J J; Zinke, R; Richter, J; Schulenburg, J

    2009-01-01

    We apply the coupled cluster method (CCM) in order to study the ground-state properties of the (unfrustrated) square-lattice and (frustrated) triangular-lattice spin-half Heisenberg antiferromagnets in the presence of external magnetic fields. Approximate methods are difficult to apply to the triangular-lattice antiferromagnet because of frustration, and so, for example, the quantum Monte Carlo (QMC) method suffers from the 'sign problem'. Results for this model in the presence of magnetic field are rarer than those for the square-lattice system. Here we determine and solve the basic CCM equations by using the localized approximation scheme commonly referred to as the 'LSUBm' approximation scheme and we carry out high-order calculations by using intensive computational methods. We calculate the ground-state energy, the uniform susceptibility, the total (lattice) magnetization and the local (sublattice) magnetizations as a function of the magnetic field strength. Our results for the lattice magnetization of the square-lattice case compare well to the results from QMC approaches for all values of the applied external magnetic field. We find a value for the magnetic susceptibility of χ = 0.070 for the square-lattice antiferromagnet, which is also in agreement with the results from other approximate methods (e.g., χ = 0.0669 obtained via the QMC approach). Our estimate for the range of the extent of the (M/M s =) 1/3 magnetization plateau for the triangular-lattice antiferromagnet is 1.37 SWT = 0.0794. Higher-order calculations are thus suggested for both SWT and CCM LSUBm calculations in order to determine the value of χ for the triangular lattice conclusively.

  11. Double-partition Quantum Cluster Algebras

    DEFF Research Database (Denmark)

    Jakobsen, Hans Plesner; Zhang, Hechun

    2012-01-01

    A family of quantum cluster algebras is introduced and studied. In general, these algebras are new, but sub-classes have been studied previously by other authors. The algebras are indexed by double parti- tions or double flag varieties. Equivalently, they are indexed by broken lines L. By grouping...... together neighboring mutations into quantum line mutations we can mutate from the cluster algebra of one broken line to another. Compatible pairs can be written down. The algebras are equal to their upper cluster algebras. The variables of the quantum seeds are given by elements of the dual canonical basis....

  12. The polarizable embedding coupled cluster method

    DEFF Research Database (Denmark)

    Sneskov, Kristian; Schwabe, Tobias; Kongsted, Jacob

    2011-01-01

    We formulate a new combined quantum mechanics/molecular mechanics (QM/MM) method based on a self-consistent polarizable embedding (PE) scheme. For the description of the QM region, we apply the popular coupled cluster (CC) method detailing the inclusion of electrostatic and polarization effects...

  13. High-performance dynamic quantum clustering on graphics processors

    Energy Technology Data Exchange (ETDEWEB)

    Wittek, Peter, E-mail: peterwittek@acm.org [Swedish School of Library and Information Science, University of Boras, Boras (Sweden)

    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.

  14. High-performance dynamic quantum clustering on graphics processors

    International Nuclear Information System (INIS)

    Wittek, Peter

    2013-01-01

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

  15. Coupled-cluster calculations for ground and excited states of closed- and open-shell nuclei using methods of quantum chemistry

    International Nuclear Information System (INIS)

    Wloch, Marta; Gour, Jeffrey R; Piecuch, Piotr; Dean, David J; Hjorth-Jensen, Morten; Papenbrock, Thomas

    2005-01-01

    We discuss large-scale ab initio calculations of ground and excited states of 16 O and preliminary calculations for 15 O and 17 O using coupled-cluster methods and algorithms developed in quantum chemistry. By using realistic two-body interactions and the renormalized form of the Hamiltonian obtained with a no-core G-matrix approach, we are able to obtain the virtually converged results for 16 O and promising results for 15 O and 17 O at the level of two-body interactions. The calculated properties other than binding and excitation energies include charge radius and charge form factor. The relatively low costs of coupled-cluster calculations, which are characterized by the low-order polynomial scaling with the system size, enable us to probe large model spaces with up to seven or eight major oscillator shells, for which nontruncated shell-model calculations for nuclei with A = 15-17 active particles are presently not possible

  16. Maximum Quantum Entropy Method

    OpenAIRE

    Sim, Jae-Hoon; Han, Myung Joon

    2018-01-01

    Maximum entropy method for analytic continuation is extended by introducing quantum relative entropy. This new method is formulated in terms of matrix-valued functions and therefore invariant under arbitrary unitary transformation of input matrix. As a result, the continuation of off-diagonal elements becomes straightforward. Without introducing any further ambiguity, the Bayesian probabilistic interpretation is maintained just as in the conventional maximum entropy method. The applications o...

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

    Science.gov (United States)

    Sanfilippo, Antonio [Richland, WA; Calapristi, Augustin J [West Richland, WA; Crow, Vernon L [Richland, WA; Hetzler, Elizabeth G [Kennewick, WA; Turner, Alan E [Kennewick, WA

    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.

  18. Semi-supervised clustering methods.

    Science.gov (United States)

    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.

  19. Quantum picturalism for topological cluster-state computing

    International Nuclear Information System (INIS)

    Horsman, Clare

    2011-01-01

    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.

  20. A novel clustering algorithm based on quantum games

    International Nuclear Information System (INIS)

    Li Qiang; He Yan; Jiang Jingping

    2009-01-01

    Enormous successes have been made by quantum algorithms during the last decade. In this paper, we combine the quantum game with the problem of data clustering, and then develop a quantum-game-based clustering algorithm, in which data points in a dataset are considered as players who can make decisions and implement quantum strategies in quantum games. After each round of a quantum game, each player's expected payoff is calculated. Later, he uses a link-removing-and-rewiring (LRR) function to change his neighbors and adjust the strength of links connecting to them in order to maximize his payoff. Further, algorithms are discussed and analyzed in two cases of strategies, two payoff matrixes and two LRR functions. Consequently, the simulation results have demonstrated that data points in datasets are clustered reasonably and efficiently, and the clustering algorithms have fast rates of convergence. Moreover, the comparison with other algorithms also provides an indication of the effectiveness of the proposed approach.

  1. Semi-supervised clustering methods

    Science.gov (United States)

    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

  2. Hybrid cluster state proposal for a quantum game

    International Nuclear Information System (INIS)

    Paternostro, M; Tame, M S; Kim, M S

    2005-01-01

    We propose an experimental implementation of a quantum game algorithm in a hybrid scheme combining the quantum circuit approach and the cluster state model. An economical cluster configuration is suggested to embody a quantum version of the Prisoners' Dilemma. Our proposal is shown to be within the experimental state of the art and can be realized with existing technology.The effects of relevant experimental imperfections are also carefully examined

  3. Quantum optics meets quantum many-body theory: coupled cluster studies of the Rabi Hamiltonian

    International Nuclear Information System (INIS)

    Davidson, N.J.; Quick, R.M.; Bishop, R.F.; Van der Walt, D.M.

    1998-01-01

    The Rabi Hamiltonian, which describes the interaction of a single mode of electromagnetic radiation with a two level system, is one of the fundamental models of quantum optics. It is also of wider interest as it provides a generic model for the interaction of bosons and fermions. To allow for a systematic analysis of the strong-coupling behaviour, we have applied the coupled cluster method (CCM) to the Rabi Hamiltonian to calculate its spectrum. We find strong evidence for the existence of a somewhat subtle quantum phase transition. (Copyright (1998) World Scientific Publishing Co. Pte. Ltd)

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

    Science.gov (United States)

    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.

  5. Linked cluster expansions for open quantum systems on a lattice

    Science.gov (United States)

    Biella, Alberto; Jin, Jiasen; Viyuela, Oscar; Ciuti, Cristiano; Fazio, Rosario; Rossini, Davide

    2018-01-01

    We propose a generalization of the linked-cluster expansions to study driven-dissipative quantum lattice models, directly accessing the thermodynamic limit of the system. Our method leads to the evaluation of the desired extensive property onto small connected clusters of a given size and topology. We first test this approach on the isotropic spin-1/2 Hamiltonian in two dimensions, where each spin is coupled to an independent environment that induces incoherent spin flips. Then we apply it to the study of an anisotropic model displaying a dissipative phase transition from a magnetically ordered to a disordered phase. By means of a Padé analysis on the series expansions for the average magnetization, we provide a viable route to locate the phase transition and to extrapolate the critical exponent for the magnetic susceptibility.

  6. Plasmon enhanced silver quantum cluster fluorescence for biochemical applications

    DEFF Research Database (Denmark)

    Bernard, S.; Kutter, J.P.; Mogensen, Klaus Bo

    2014-01-01

    Fluorescence microscopy of individual silver quantum clusters on the surface of silver nanoparticles reveals strong photoactivated emission under blue light excitation [1-4]. In this work, silver nanoparticles are produced by annealing silver thin films deposited on a glass substrate and silver q...... purposes. It was found, that in presence of a strong nucleophile (such as CN-), silver quantum clusters are dissolved into non-fluorescing AgCN complexes, resulting in a fast and observable decrease of the fluorescent signal....

  7. The coupled cluster theory of quantum lattice systems

    International Nuclear Information System (INIS)

    Bishop, R.; Xian, Yang

    1994-01-01

    The coupled cluster method is widely recognized nowadays as providing an ab initio method of great versatility, power, and accuracy for handling in a fully microscopic and systematic way the correlations between particles in quantum many-body systems. The number of successful applications made to date within both chemistry and physics is impressive. In this article, the authors review recent extensions of the method which now provide a unifying framework for also dealing with strongly interacting infinite quantum lattice systems described by a Hamiltonian. Such systems include both spin-lattice models (such as the anisotropic Heisenberg or XXZ model) exhibiting interesting magnetic properties, and electron lattice models (such as the tJ and Hubbard models), where the spins or fermions are localized on the sites of a regular lattice; as well as lattice gauge theories [such as the Abelian U(1) model of quantum electrodynamics and non-Abelian SU(n) models]. Illustrative results are given for both the XXZ spin lattice model and U(1) lattice gauge theory

  8. Stochastic methods in quantum mechanics

    CERN Document Server

    Gudder, Stanley P

    2005-01-01

    Practical developments in such fields as optical coherence, communication engineering, and laser technology have developed from the applications of stochastic methods. This introductory survey offers a broad view of some of the most useful stochastic methods and techniques in quantum physics, functional analysis, probability theory, communications, and electrical engineering. Starting with a history of quantum mechanics, it examines both the quantum logic approach and the operational approach, with explorations of random fields and quantum field theory.The text assumes a basic knowledge of fun

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

    International Nuclear Information System (INIS)

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

    2005-01-01

    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

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

    Science.gov (United States)

    Turi, László

    2016-04-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

    Turi, László, E-mail: turi@chem.elte.hu [Department of Physical Chemistry, Eötvös Loránd University, P.O. Box 32, H-1518 Budapest 112 (Hungary)

    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 cavity structure preferring one-electron pseudopotential for the hydrated electron, while they are in sharp disagreement with the structural predictions of a non-cavity model.

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

    Science.gov (United States)

    Naskar, Pulak; Chaudhury, Pinaki

    2016-06-28

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

  13. Cluster algorithms with empahsis on quantum spin systems

    International Nuclear Information System (INIS)

    Gubernatis, J.E.; Kawashima, Naoki

    1995-01-01

    The purpose of this lecture is to discuss in detail the generalized approach of Kawashima and Gubernatis for the construction of cluster algorithms. We first present a brief refresher on the Monte Carlo method, describe the Swendsen-Wang algorithm, show how this algorithm follows from the Fortuin-Kastelyn transformation, and re=interpret this transformation in a form which is the basis of the generalized approach. We then derive the essential equations of the generalized approach. This derivation is remarkably simple if done from the viewpoint of probability theory, and the essential assumptions will be clearly stated. These assumptions are implicit in all useful cluster algorithms of which we are aware. They lead to a quite different perspective on cluster algorithms than found in the seminal works and in Ising model applications. Next, we illustrate how the generalized approach leads to a cluster algorithm for world-line quantum Monte Carlo simulations of Heisenberg models with S = 1/2. More succinctly, we also discuss the generalization of the Fortuin- Kasetelyn transformation to higher spin models and illustrate the essential steps for a S = 1 Heisenberg model. Finally, we summarize how to go beyond S = 1 to a general spin, XYZ model

  14. Atomically precise cluster catalysis towards quantum controlled catalysts

    International Nuclear Information System (INIS)

    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. (review)

  15. Quantum chemistry of the minimal CdSe clusters

    Science.gov (United States)

    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

  16. Architectural design for a topological cluster state quantum computer

    International Nuclear Information System (INIS)

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

    2009-01-01

    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.

  17. Control of entanglement transitions in quantum spin clusters

    Science.gov (United States)

    Irons, Hannah R.; Quintanilla, Jorge; Perring, Toby G.; Amico, Luigi; Aeppli, Gabriel

    2017-12-01

    Quantum spin clusters provide a platform for the experimental study of many-body entanglement. Here we address a simple model of a single-molecule nanomagnet featuring N interacting spins in a transverse field. The field can control an entanglement transition (ET). We calculate the magnetization, low-energy gap, and neutron-scattering cross section and find that the ET has distinct signatures, detectable at temperatures as high as 5% of the interaction strength. The signatures are stronger for smaller clusters.

  18. On the cluster propagator in quantum field theory

    International Nuclear Information System (INIS)

    Mogilevskij, O.A.

    1983-01-01

    The problem is discussed whether it is possible to describe the multiple production processes within the framework of nonlocal quantum field theory. The interaction between the cluster field and the field of scalar particles is introduced. By means of summing up a definite class of Feynman diagrams the cluster propagator with the decreasing imaginary part containing the information about the hadron mass spectrum is obtained

  19. Quantum phenomena in magnetic nano clusters

    Indian Academy of Sciences (India)

    Unknown

    As the field is increased, different pairs of MS states become degenerate at ... spin-Hamiltonian is evolved in time, quantum mechanically as the external magnetic field ... associated phase factor with this operation given by (–1)Stot + ∑iSi. ...... del Barco E, Hernandez J M, Sales M, Tejada J, Rakoto H, Broto J M and ...

  20. Combinatorial Clustering Algorithm of Quantum-Behaved Particle Swarm Optimization and Cloud Model

    Directory of Open Access Journals (Sweden)

    Mi-Yuan Shan

    2013-01-01

    Full Text Available We propose a combinatorial clustering algorithm of cloud model and quantum-behaved particle swarm optimization (COCQPSO to solve the stochastic problem. The algorithm employs a novel probability model as well as a permutation-based local search method. We are setting the parameters of COCQPSO based on the design of experiment. In the comprehensive computational study, we scrutinize the performance of COCQPSO on a set of widely used benchmark instances. By benchmarking combinatorial clustering algorithm with state-of-the-art algorithms, we can show that its performance compares very favorably. The fuzzy combinatorial optimization algorithm of cloud model and quantum-behaved particle swarm optimization (FCOCQPSO in vague sets (IVSs is more expressive than the other fuzzy sets. Finally, numerical examples show the clustering effectiveness of COCQPSO and FCOCQPSO clustering algorithms which are extremely remarkable.

  1. Operator methods in quantum mechanics

    CERN Document Server

    Schechter, Martin

    2003-01-01

    This advanced undergraduate and graduate-level text introduces the power of operator theory as a tool in the study of quantum mechanics, assuming only a working knowledge of advanced calculus and no background in physics. The author presents a few simple postulates describing quantum theory, gradually introducing the mathematical techniques that help answer questions important to the physical theory; in this way, readers see clearly the purpose of the method and understand the accomplishment. The entire book is devoted to the study of a single particle moving along a straight line. By posing q

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

    Energy Technology Data Exchange (ETDEWEB)

    Turi, László, E-mail: turi@chem.elte.hu [Department of Physical Chemistry, Eötvös Loránd University, Budapest 112, P. O. Box 32, H-1518 (Hungary)

    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

  3. Clustering methods for the optimization of atomic cluster structure

    Science.gov (United States)

    Bagattini, Francesco; Schoen, Fabio; Tigli, Luca

    2018-04-01

    In this paper, we propose a revised global optimization method and apply it to large scale cluster conformation problems. In the 1990s, the so-called clustering methods were considered among the most efficient general purpose global optimization techniques; however, their usage has quickly declined in recent years, mainly due to the inherent difficulties of clustering approaches in large dimensional spaces. Inspired from the machine learning literature, we redesigned clustering methods in order to deal with molecular structures in a reduced feature space. Our aim is to show that by suitably choosing a good set of geometrical features coupled with a very efficient descent method, an effective optimization tool is obtained which is capable of finding, with a very high success rate, all known putative optima for medium size clusters without any prior information, both for Lennard-Jones and Morse potentials. The main result is that, beyond being a reliable approach, the proposed method, based on the idea of starting a computationally expensive deep local search only when it seems worth doing so, is capable of saving a huge amount of searches with respect to an analogous algorithm which does not employ a clustering phase. In this paper, we are not claiming the superiority of the proposed method compared to specific, refined, state-of-the-art procedures, but rather indicating a quite straightforward way to save local searches by means of a clustering scheme working in a reduced variable space, which might prove useful when included in many modern methods.

  4. Quantum mechanical cluster calculations of critical scintillation processes

    International Nuclear Information System (INIS)

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

    2000-01-01

    This paper describes the use of commercial quantum chemistry codes to simulate several critical scintillation processes. The crystal is modeled as a cluster of typically 50 atoms embedded in an array of typically 5,000 point charges designed to reproduce the electrostatic field of the infinite crystal. The Schrodinger equation is solved for the ground, ionized, and excited states of the system to determine the energy and electron wave function. Computational methods for the following critical processes are described: (1) the formation and diffusion of relaxed holes, (2) the formation of excitons, (3) the trapping of electrons and holes by activator atoms, (4) the excitation of activator atoms, and (5) thermal quenching. Examples include hole diffusion in CsI, the exciton in CsI, the excited state of CsI:Tl, the energy barrier for the diffusion of relaxed holes in CaF2 and PbF2, and prompt hole trapping by activator atoms in CaF2:Eu and CdS:Te leading to an ultra-fast (<50ps) scintillation rise time.

  5. Thermodynamics and proton activities of protic ionic liquids with quantum cluster equilibrium theory

    Science.gov (United States)

    Ingenmey, Johannes; von Domaros, Michael; Perlt, Eva; Verevkin, Sergey P.; Kirchner, Barbara

    2018-05-01

    We applied the binary Quantum Cluster Equilibrium (bQCE) method to a number of alkylammonium-based protic ionic liquids in order to predict boiling points, vaporization enthalpies, and proton activities. The theory combines statistical thermodynamics of van-der-Waals-type clusters with ab initio quantum chemistry and yields the partition functions (and associated thermodynamic potentials) of binary mixtures over a wide range of thermodynamic phase points. Unlike conventional cluster approaches that are limited to the prediction of thermodynamic properties, dissociation reactions can be effortlessly included into the bQCE formalism, giving access to ionicities, as well. The method is open to quantum chemical methods at any level of theory, but combination with low-cost composite density functional theory methods and the proposed systematic approach to generate cluster sets provides a computationally inexpensive and mostly parameter-free way to predict such properties at good-to-excellent accuracy. Boiling points can be predicted within an accuracy of 50 K, reaching excellent accuracy for ethylammonium nitrate. Vaporization enthalpies are predicted within an accuracy of 20 kJ mol-1 and can be systematically interpreted on a molecular level. We present the first theoretical approach to predict proton activities in protic ionic liquids, with results fitting well into the experimentally observed correlation. Furthermore, enthalpies of vaporization were measured experimentally for some alkylammonium nitrates and an excellent linear correlation with vaporization enthalpies of their respective parent amines is observed.

  6. Perspectives for quantum interference with biomolecules and biomolecular clusters

    International Nuclear Information System (INIS)

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

    2016-01-01

    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. (invited comment)

  7. Quantum molecular dynamics: Numerical methods and physical study of the structure, thermodynamics, stability and fragmentation of sodium metallic clusters; Dynamique moleculaire quantique: Methodes numeriques et etude physique de la structure, de la thermodynamique, de la stabilite et de la fragmentation des agregats metalliques de sodium

    Energy Technology Data Exchange (ETDEWEB)

    Blaise, Philippe [Universite Joseph Fourier, Grenoble 1, 74 Annecy (France)

    1998-09-29

    The aim of this thesis is to study metallic sodium clusters by numerical simulation. We have developed two ab initio molecular dynamics programs within the formalism of density functional theory. The first is based on the semi-classical extended Thomas-Fermi approach. We use a real-space grid and a Car-Parrinello-like scheme. The computational cost is O(N), and we have built a pseudopotential that speeds up the calculations. By neglecting quantum shell effects, we are able to study a very large set of clusters. We show that sodium cluster energies fit well a liquid drop formula, by adjusting a few parameters. We have investigated breathing modes, surface oscillations and the net charge density. We have shown that the surface energy varies strongly with temperature, and that clusters have a lower melting point than bulk material. We have calculated fission barriers by a constraint method. The second program is based on the quantum Kohn-Sham approach. We use a real-space grid, and combine a generalized Broyden scheme for assuring self-consistency with an iterative Davidson-Lanczos algorithm for solving the Eigen-problem. The cost of the method is much higher. First of all, we have calculated some stable structures for small clusters and their energetics. We obtained very good agreement with previous works. Then, we have investigated highly charged cluster dynamics. We have identified a chaotic fission process. For high fissility systems, we observe a multi-fragmentation dynamics and we find preferential emission of monomers on a characteristic time scale less than a pico-second. This has been simulated for the first time, with the help of our adaptive grid method which follows each fragment as they move apart during the fragmentation. (author) 87 refs., 57 figs., 4 tabs.

  8. PERBANDINGAN QUANTUM CLUSTERING DAN SUPPORT VECTOR CLUSTERING UNTUK DATA MICROARRAY EXPRESSION YEAST CELL DALAM RUANG SINGULAR VALUE DECOMPOSITION (SVD)

    OpenAIRE

    ., Riwinoto

    2013-01-01

    Sekarang ini, metode clustering telah diimplementasikan dalam riset DNA. Data dari DNA didapat melalui teknik microarray. Dengan menggunakan metode teknik SVD, dimensi data dikurangi sehingga mempermudah proses komputasi. Dalam paper ini, ditampilkan hasil clustering tanpa pengarahan terhadap gen-gen dari data bakteri ragi dengan menggunakan metode quantum clustering. Sebagai pembanding, dilakukan juga clustering menggunakan metoda Support Vector Clustering. Selain itu juga ditampilkan data h...

  9. Recent developments of the quantum chemical cluster approach for modeling enzyme reactions.

    Science.gov (United States)

    Siegbahn, Per E M; Himo, Fahmi

    2009-06-01

    The quantum chemical cluster approach for modeling enzyme reactions is reviewed. Recent applications have used cluster models much larger than before which have given new modeling insights. One important and rather surprising feature is the fast convergence with cluster size of the energetics of the reactions. Even for reactions with significant charge separation it has in some cases been possible to obtain full convergence in the sense that dielectric cavity effects from outside the cluster do not contribute to any significant extent. Direct comparisons between quantum mechanics (QM)-only and QM/molecular mechanics (MM) calculations for quite large clusters in a case where the results differ significantly have shown that care has to be taken when using the QM/MM approach where there is strong charge polarization. Insights from the methods used, generally hybrid density functional methods, have also led to possibilities to give reasonable error limits for the results. Examples are finally given from the most extensive study using the cluster model, the one of oxygen formation at the oxygen-evolving complex in photosystem II.

  10. The formation of acetylcholine receptor clusters visualized with quantum dots

    Directory of Open Access Journals (Sweden)

    Peng H Benjamin

    2009-07-01

    Full Text Available Abstract Background Motor innervation of skeletal muscle leads to the assembly of acetylcholine receptor (AChR clusters in the postsynaptic membrane at the vertebrate neuromuscular junction (NMJ. Synaptic AChR aggregation, according to the diffusion-mediated trapping hypothesis, involves the establishment of a postsynaptic scaffold that "traps" freely diffusing receptors into forming high-density clusters. Although this hypothesis is widely cited to explain the formation of postsynaptic AChR clusters, direct evidence at molecular level is lacking. Results Using quantum dots (QDs and live cell imaging, we provide new measurements supporting the diffusion-trap hypothesis as applied to AChR cluster formation. Consistent with published works, experiments on cultured Xenopus myotomal muscle cells revealed that AChRs at clusters that formed spontaneously (pre-patterned clusters, also called hot spots and at those induced by nerve-innervation or by growth factor-coated latex beads were very stable whereas diffuse receptors outside these regions were mobile. Moreover, despite the restriction of AChR movement at sites of synaptogenic stimulation, individual receptors away from these domains continued to exhibit free diffusion, indicating that AChR clustering at NMJ does not involve an active attraction of receptors but is passive and diffusion-driven. Conclusion Single-molecular tracking using QDs has provided direct evidence that the clustering of AChRs in muscle cells in response to synaptogenic stimuli is achieved by two distinct cellular processes: the Brownian motion of receptors in the membrane and their trapping and immobilization at the synaptic specialization. This study also provides a clearer picture of the "trap" that it is not a uniformly sticky area but consists of discrete foci at which AChRs are immobilized.

  11. Quantum-statistical mechanics of an atom-dimer mixture: Lee-Yang cluster expansion approach

    International Nuclear Information System (INIS)

    Ohkuma, Takahiro; Ueda, Masahito

    2006-01-01

    We use the Lee-Yang cluster expansion method to study quantum-statistical properties of a mixture of interconvertible atoms and dimers, where the dimers form in a two-body bound state of the atoms. We point out an infinite series of cluster diagrams whose summation leads to the Bose-Einstein condensation of the dimers below a critical temperature. Our theory captures some important features of a cold atom-dimer mixture such as interconversion of atoms and dimers and properties of the mixture at the unitarity limit

  12. Quantum control with NMR methods: Application to quantum simulations

    International Nuclear Information System (INIS)

    Negrevergne, Camille

    2002-01-01

    Manipulating information according to quantum laws allows improvements in the efficiency of the way we treat certain problems. Liquid state Nuclear Magnetic Resonance methods allow us to initialize, manipulate and read the quantum state of a system of coupled spins. These methods have been used to realize an experimental small Quantum Information Processor (QIP) able to process information through around hundred elementary operations. One of the main themes of this work was to design, optimize and validate reliable RF-pulse sequences used to 'program' the QIP. Such techniques have been used to run a quantum simulation algorithm for anionic systems. Some experimental results have been obtained on the determination of Eigen energies and correlation function for a toy problem consisting of fermions on a lattice, showing an experimental proof of principle for such quantum simulations. (author) [fr

  13. Efficient construction of two-dimensional cluster states with probabilistic quantum gates

    International Nuclear Information System (INIS)

    Chen Qing; Cheng Jianhua; Wang Kelin; Du Jiangfeng

    2006-01-01

    We propose an efficient scheme for constructing arbitrary two-dimensional (2D) cluster states using probabilistic entangling quantum gates. In our scheme, the 2D cluster state is constructed with starlike basic units generated from 1D cluster chains. By applying parallel operations, the process of generating 2D (or higher-dimensional) cluster states is significantly accelerated, which provides an efficient way to implement realistic one-way quantum computers

  14. Supported quantum clusters of silver as enhanced catalysts for reduction

    Directory of Open Access Journals (Sweden)

    Leelavathi Annamalai

    2011-01-01

    Full Text Available Abstract Quantum clusters (QCs of silver such as Ag7(H2MSA7, Ag8(H2MSA8 (H2MSA, mercaptosuccinic acid were synthesized by the interfacial etching of Ag nanoparticle precursors and were loaded on metal oxide supports to prepare active catalysts. The supported clusters were characterized using high resolution transmission electron microscopy, scanning electron microscopy, X-ray photoelectron spectroscopy, and laser desorption ionization mass spectrometry. We used the conversion of nitro group to amino group as a model reaction to study the catalytic reduction activity of the QCs. Various aromatic nitro compounds, namely, 3-nitrophenol (3-np, 4-nitrophenol (4-np, 3-nitroaniline (3-na, and 4-nitroaniline (4-na were used as substrates. Products were confirmed using UV-visible spectroscopy and electrospray ionization mass spectrometry. The supported QCs remained active and were reused several times after separation. The rate constant suggested that the reaction followed pseudo-first-order kinetics. The turn-over frequency was 1.87 s-1 per cluster for the reduction of 4-np at 35°C. Among the substrates investigated, the kinetics followed the order, SiO2 > TiO2 > Fe2O3 > Al2O3.

  15. New mixed quantum/semiclassical propagation method

    International Nuclear Information System (INIS)

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

    2007-01-01

    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

  16. Spectral methods for quantum Markov chains

    Energy Technology Data Exchange (ETDEWEB)

    Szehr, Oleg

    2014-05-08

    The aim of this project is to contribute to our understanding of quantum time evolutions, whereby we focus on quantum Markov chains. The latter constitute a natural generalization of the ubiquitous concept of a classical Markov chain to describe evolutions of quantum mechanical systems. We contribute to the theory of such processes by introducing novel methods that allow us to relate the eigenvalue spectrum of the transition map to convergence as well as stability properties of the Markov chain.

  17. Spectral methods for quantum Markov chains

    International Nuclear Information System (INIS)

    Szehr, Oleg

    2014-01-01

    The aim of this project is to contribute to our understanding of quantum time evolutions, whereby we focus on quantum Markov chains. The latter constitute a natural generalization of the ubiquitous concept of a classical Markov chain to describe evolutions of quantum mechanical systems. We contribute to the theory of such processes by introducing novel methods that allow us to relate the eigenvalue spectrum of the transition map to convergence as well as stability properties of the Markov chain.

  18. Comparing the performance of biomedical clustering methods

    DEFF Research Database (Denmark)

    Wiwie, Christian; Baumbach, Jan; Röttger, Richard

    2015-01-01

    expression to protein domains. Performance was judged on the basis of 13 common cluster validity indices. We developed a clustering analysis platform, ClustEval (http://clusteval.mpi-inf.mpg.de), to promote streamlined evaluation, comparison and reproducibility of clustering results in the future......Identifying groups of similar objects is a popular first step in biomedical data analysis, but it is error-prone and impossible to perform manually. Many computational methods have been developed to tackle this problem. Here we assessed 13 well-known methods using 24 data sets ranging from gene....... This allowed us to objectively evaluate the performance of all tools on all data sets with up to 1,000 different parameter sets each, resulting in a total of more than 4 million calculated cluster validity indices. We observed that there was no universal best performer, but on the basis of this wide...

  19. Advanced cluster methods for correlated-electron systems

    Energy Technology Data Exchange (ETDEWEB)

    Fischer, Andre

    2015-04-27

    In this thesis, quantum cluster methods are used to calculate electronic properties of correlated-electron systems. A special focus lies in the determination of the ground state properties of a 3/4 filled triangular lattice within the one-band Hubbard model. At this filling, the electronic density of states exhibits a so-called van Hove singularity and the Fermi surface becomes perfectly nested, causing an instability towards a variety of spin-density-wave (SDW) and superconducting states. While chiral d+id-wave superconductivity has been proposed as the ground state in the weak coupling limit, the situation towards strong interactions is unclear. Additionally, quantum cluster methods are used here to investigate the interplay of Coulomb interactions and symmetry-breaking mechanisms within the nematic phase of iron-pnictide superconductors. The transition from a tetragonal to an orthorhombic phase is accompanied by a significant change in electronic properties, while long-range magnetic order is not established yet. The driving force of this transition may not only be phonons but also magnetic or orbital fluctuations. The signatures of these scenarios are studied with quantum cluster methods to identify the most important effects. Here, cluster perturbation theory (CPT) and its variational extention, the variational cluster approach (VCA) are used to treat the respective systems on a level beyond mean-field theory. Short-range correlations are incorporated numerically exactly by exact diagonalization (ED). In the VCA, long-range interactions are included by variational optimization of a fictitious symmetry-breaking field based on a self-energy functional approach. Due to limitations of ED, cluster sizes are limited to a small number of degrees of freedom. For the 3/4 filled triangular lattice, the VCA is performed for different cluster symmetries. A strong symmetry dependence and finite-size effects make a comparison of the results from different clusters difficult

  20. Polarizable Density Embedding Coupled Cluster Method

    DEFF Research Database (Denmark)

    Hršak, Dalibor; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob

    2018-01-01

    by an embedding potential consisting of a set of fragment densities obtained from calculations on isolated fragments with a quantum-chemistry method such as Hartree-Fock (HF) or Kohn-Sham density functional theory (KS-DFT) and dressed with a set of atom-centered anisotropic dipole-dipole polarizabilities...

  1. A survey of quantum Lyapunov control methods.

    Science.gov (United States)

    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.

  2. METHOD OF CONSTRUCTION OF GENETIC DATA CLUSTERS

    Directory of Open Access Journals (Sweden)

    N. A. Novoselova

    2016-01-01

    Full Text Available The paper presents a method of construction of genetic data clusters (functional modules using the randomized matrices. To build the functional modules the selection and analysis of the eigenvalues of the gene profiles correlation matrix is performed. The principal components, corresponding to the eigenvalues, which are significantly different from those obtained for the randomly generated correlation matrix, are used for the analysis. Each selected principal component forms gene cluster. In a comparative experiment with the analogs the proposed method shows the advantage in allocating statistically significant different-sized clusters, the ability to filter non- informative genes and to extract the biologically interpretable functional modules matching the real data structure.

  3. System and method for making quantum dots

    KAUST Repository

    Bakr, Osman; Pan, Jun; El-Ballouli, Ala'a O.; Knudsen, Kristian Rahbek; Abdelhady, Ahmed L.

    2015-01-01

    Embodiments of the present disclosure provide for methods of making quantum dots (QDs) (passivated or unpassivated) using a continuous flow process, systems for making QDs using a continuous flow process, and the like. In one or more embodiments

  4. Potential and limits to cluster-state quantum computing using probabilistic gates

    International Nuclear Information System (INIS)

    Gross, D.; Kieling, K.; Eisert, J.

    2006-01-01

    We establish bounds to the necessary resource consumption when building up cluster states for one-way computing using probabilistic gates. Emphasis is put on state preparation with linear optical gates, as the probabilistic character is unavoidable here. We identify rigorous general bounds to the necessary consumption of initially available maximally entangled pairs when building up one-dimensional cluster states with individually acting linear optical quantum gates, entangled pairs, and vacuum modes. As the known linear optics gates have a limited maximum success probability, as we show, this amounts to finding the optimal classical strategy of fusing pieces of linear cluster states. A formal notion of classical configurations and strategies is introduced for probabilistic nonfaulty gates. We study the asymptotic performance of strategies that can be simply described, and prove ultimate bounds to the performance of the globally optimal strategy. The arguments employ methods of random walks and convex optimization. This optimal strategy is also the one that requires the shortest storage time, and necessitates the fewest invocations of probabilistic gates. For two-dimensional cluster states, we find, for any elementary success probability, an essentially deterministic preparation of a cluster state with quadratic, hence optimal, asymptotic scaling in the use of entangled pairs. We also identify a percolation effect in state preparation, in that from a threshold probability on, almost all preparations will be either successful or fail. We outline the implications on linear optical architectures and fault-tolerant computations

  5. Radionuclide identification using subtractive clustering method

    International Nuclear Information System (INIS)

    Farias, Marcos Santana; Mourelle, Luiza de Macedo

    2011-01-01

    Radionuclide identification is crucial to planning protective measures in emergency situations. This paper presents the application of a method for a classification system of radioactive elements with a fast and efficient response. To achieve this goal is proposed the application of subtractive clustering algorithm. The proposed application can be implemented in reconfigurable hardware, a flexible medium to implement digital hardware circuits. (author)

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

    Science.gov (United States)

    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.

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

    Science.gov (United States)

    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.

  8. Two-surface Monte Carlo with basin hopping: quantum mechanical trajectory and multiple stationary points of water cluster.

    Science.gov (United States)

    Bandyopadhyay, Pradipta

    2008-04-07

    The efficiency of the two-surface monte carlo (TSMC) method depends on the closeness of the actual potential and the biasing potential used to propagate the system of interest. In this work, it is shown that by combining the basin hopping method with TSMC, the efficiency of the method can be increased by several folds. TSMC with basin hopping is used to generate quantum mechanical trajectory and large number of stationary points of water clusters.

  9. Colliding holes in Riemann surfaces and quantum cluster algebras

    Science.gov (United States)

    Chekhov, Leonid; Mazzocco, Marta

    2018-01-01

    In this paper, we describe a new type of surgery for non-compact Riemann surfaces that naturally appears when colliding two holes or two sides of the same hole in an orientable Riemann surface with boundary (and possibly orbifold points). As a result of this surgery, bordered cusps appear on the boundary components of the Riemann surface. In Poincaré uniformization, these bordered cusps correspond to ideal triangles in the fundamental domain. We introduce the notion of bordered cusped Teichmüller space and endow it with a Poisson structure, quantization of which is achieved with a canonical quantum ordering. We give a complete combinatorial description of the bordered cusped Teichmüller space by introducing the notion of maximal cusped lamination, a lamination consisting of geodesic arcs between bordered cusps and closed geodesics homotopic to the boundaries such that it triangulates the Riemann surface. We show that each bordered cusp carries a natural decoration, i.e. a choice of a horocycle, so that the lengths of the arcs in the maximal cusped lamination are defined as λ-lengths in Thurston-Penner terminology. We compute the Goldman bracket explicitly in terms of these λ-lengths and show that the groupoid of flip morphisms acts as a generalized cluster algebra mutation. From the physical point of view, our construction provides an explicit coordinatization of moduli spaces of open/closed string worldsheets and their quantization.

  10. Holistic methods in quantum logic

    International Nuclear Information System (INIS)

    Finkelstein, D.

    1982-01-01

    The Hilbert space of quantum mechanics and the Minkowski space of relativity are examples of two spaces that figure in many physical theories, and whose interrelation is discussed. The author calls them the truth space and time spaces respectively, in general, whatever their representation. In canonical quantization a time space is taken as basic and the truth space is a higher level construction. The author shows how a Hilbert space can be constructed from a transfer relation. The main tool for this construction is the Galois connection which constructs the lattice of predicates from the transfer relation between unit (= atomic) predicates. (Auth.)

  11. Implementing quantum information splitting using a five-partite cluster state in cavity QED

    International Nuclear Information System (INIS)

    Ye Liu; Song Qingmin; Li Aixia

    2010-01-01

    We propose an explicit scheme for splitting up quantum information into parts using five-atom cluster states in cavity quantum electrodynamics (QED). It is found that the quantum information splitting of an arbitrary two-atomic state can be realized by using the five-atom cluster state. During the process, the cavity fields are excited only virtually. The scheme is insensitive to cavity decay. Therefore, the scheme can be experimentally realized using a range of current cavity QED techniques. The schemes considered here are also secure against certain eavesdropping attacks.

  12. An efficient deterministic secure quantum communication scheme based on cluster states and identity authentication

    International Nuclear Information System (INIS)

    Wen-Jie, Liu; Han-Wu, Chen; Zhi-Qiang, Li; Zhi-Hao, Liu; Wen-Bo, Hu; Ting-Huai, Ma

    2009-01-01

    A novel efficient deterministic secure quantum communication scheme based on four-qubit cluster states and single-photon identity authentication is proposed. In this scheme, the two authenticated users can transmit two bits of classical information per cluster state, and its efficiency of the quantum communication is 1/3, which is approximately 1.67 times that of the previous protocol presented by Wang et al [Chin. Phys. Lett. 23 (2006) 2658]. Security analysis shows the present scheme is secure against intercept-resend attack and the impersonator's attack. Furthermore, it is more economic with present-day techniques and easily processed by a one-way quantum computer. (general)

  13. Recent advances in coupled-cluster methods

    CERN Document Server

    Bartlett, Rodney J

    1997-01-01

    Today, coupled-cluster (CC) theory has emerged as the most accurate, widely applicable approach for the correlation problem in molecules. Furthermore, the correct scaling of the energy and wavefunction with size (i.e. extensivity) recommends it for studies of polymers and crystals as well as molecules. CC methods have also paid dividends for nuclei, and for certain strongly correlated systems of interest in field theory.In order for CC methods to have achieved this distinction, it has been necessary to formulate new, theoretical approaches for the treatment of a variety of essential quantities

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

    Science.gov (United States)

    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.

  15. Mathematical optics classical, quantum, and computational methods

    CERN Document Server

    Lakshminarayanan, Vasudevan

    2012-01-01

    Going beyond standard introductory texts, Mathematical Optics: Classical, Quantum, and Computational Methods brings together many new mathematical techniques from optical science and engineering research. Profusely illustrated, the book makes the material accessible to students and newcomers to the field. Divided into six parts, the text presents state-of-the-art mathematical methods and applications in classical optics, quantum optics, and image processing. Part I describes the use of phase space concepts to characterize optical beams and the application of dynamic programming in optical wave

  16. Spectral methods in quantum field theory

    International Nuclear Information System (INIS)

    Graham, Noah; Quandt, Markus; Weigel, Herbert

    2009-01-01

    This concise text introduces techniques from quantum mechanics, especially scattering theory, to compute the effects of an external background on a quantum field in general, and on the properties of the quantum vacuum in particular. This approach can be succesfully used in an increasingly large number of situations, ranging from the study of solitons in field theory and cosmology to the determination of Casimir forces in nano-technology. The method introduced and applied in this book is shown to give an unambiguous connection to perturbation theory, implementing standard renormalization conditions even for non-perturbative backgrounds. It both gives new theoretical insights, for example illuminating longstanding questions regarding Casimir stresses, and also provides an efficient analytic and numerical tool well suited to practical calculations. Last but not least, it elucidates in a concrete context many of the subtleties of quantum field theory, such as divergences, regularization and renormalization, by connecting them to more familiar results in quantum mechanics. While addressed primarily at young researchers entering the field and nonspecialist researchers with backgrounds in theoretical and mathematical physics, introductory chapters on the theoretical aspects of the method make the book self-contained and thus suitable for advanced graduate students. (orig.)

  17. System and method for making quantum dots

    KAUST Repository

    Bakr, Osman M.

    2015-05-28

    Embodiments of the present disclosure provide for methods of making quantum dots (QDs) (passivated or unpassivated) using a continuous flow process, systems for making QDs using a continuous flow process, and the like. In one or more embodiments, the QDs produced using embodiments of the present disclosure can be used in solar photovoltaic cells, bio-imaging, IR emitters, or LEDs.

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

    Science.gov (United States)

    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.

  19. Filling- and interaction-driven Mott transition. Quantum cluster calculations within self-energy-functional theory

    International Nuclear Information System (INIS)

    Balzer, Matthias

    2008-01-01

    The central goal of this thesis is the examination of strongly correlated electron systems on the basis of the two-dimensional Hubbard model. We analyze how the properties of the Mott insulator change upon doping and with interaction strength. The numerical evaluation is done using quantum cluster approximations, which allow for a thermodynamically consistent description of the ground state properties. The framework of self-energy-functional theory offers great flexibility for the construction of cluster approximations. A detailed analysis sheds light on the quality and the convergence properties of different cluster approximations within the self-energy-functional theory. We use the one-dimensional Hubbard model for these examinations and compare our results with the exact solution. In two dimensions the ground state of the particle-hole symmetric model at half-filling is an antiferromagnetic insulator, independent of the interaction strength. The inclusion of short-range spatial correlations by our cluster approach leads to a considerable improvement of the antiferromagnetic order parameter as compared to dynamical mean-field theory. In the paramagnetic phase we furthermore observe a metal-insulator transition as a function of the interaction strength, which qualitatively differs from the pure mean-field scenario. Starting from the antiferromagnetic Mott insulator a filling-controlled metal-insulator transition in a paramagnetic metallic phase can be observed. Depending on the cluster approximation used an antiferromagnetic metallic phase may occur at first. In addition to long-range antiferromagnetic order, we also considered superconductivity in our calculations. The superconducting order parameter as a function of doping is in good agreement with other numerical methods, as well as with experimental results. (orig.)

  20. Membership determination of open clusters based on a spectral clustering method

    Science.gov (United States)

    Gao, Xin-Hua

    2018-06-01

    We present a spectral clustering (SC) method aimed at segregating reliable members of open clusters in multi-dimensional space. The SC method is a non-parametric clustering technique that performs cluster division using eigenvectors of the similarity matrix; no prior knowledge of the clusters is required. This method is more flexible in dealing with multi-dimensional data compared to other methods of membership determination. We use this method to segregate the cluster members of five open clusters (Hyades, Coma Ber, Pleiades, Praesepe, and NGC 188) in five-dimensional space; fairly clean cluster members are obtained. We find that the SC method can capture a small number of cluster members (weak signal) from a large number of field stars (heavy noise). Based on these cluster members, we compute the mean proper motions and distances for the Hyades, Coma Ber, Pleiades, and Praesepe clusters, and our results are in general quite consistent with the results derived by other authors. The test results indicate that the SC method is highly suitable for segregating cluster members of open clusters based on high-precision multi-dimensional astrometric data such as Gaia data.

  1. Hybrid Tracking Algorithm Improvements and Cluster Analysis Methods.

    Science.gov (United States)

    1982-02-26

    UPGMA ), and Ward’s method. Ling’s papers describe a (k,r) clustering method. Each of these methods have individual characteristics which make them...Reference 7), UPGMA is probably the most frequently used clustering strategy. UPGMA tries to group new points into an existing cluster by using an

  2. Fully accelerating quantum Monte Carlo simulations of real materials on GPU clusters

    Science.gov (United States)

    Esler, Kenneth

    2011-03-01

    Quantum Monte Carlo (QMC) has proved to be an invaluable tool for predicting the properties of matter from fundamental principles, combining very high accuracy with extreme parallel scalability. By solving the many-body Schrödinger equation through a stochastic projection, it achieves greater accuracy than mean-field methods and better scaling with system size than quantum chemical methods, enabling scientific discovery across a broad spectrum of disciplines. In recent years, graphics processing units (GPUs) have provided a high-performance and low-cost new approach to scientific computing, and GPU-based supercomputers are now among the fastest in the world. The multiple forms of parallelism afforded by QMC algorithms make the method an ideal candidate for acceleration in the many-core paradigm. We present the results of porting the QMCPACK code to run on GPU clusters using the NVIDIA CUDA platform. Using mixed precision on GPUs and MPI for intercommunication, we observe typical full-application speedups of approximately 10x to 15x relative to quad-core CPUs alone, while reproducing the double-precision CPU results within statistical error. We discuss the algorithm modifications necessary to achieve good performance on this heterogeneous architecture and present the results of applying our code to molecules and bulk materials. Supported by the U.S. DOE under Contract No. DOE-DE-FG05-08OR23336 and by the NSF under No. 0904572.

  3. MANNER OF STOCKS SORTING USING CLUSTER ANALYSIS METHODS

    Directory of Open Access Journals (Sweden)

    Jana Halčinová

    2014-06-01

    Full Text Available The aim of the present article is to show the possibility of using the methods of cluster analysis in classification of stocks of finished products. Cluster analysis creates groups (clusters of finished products according to similarity in demand i.e. customer requirements for each product. Manner stocks sorting of finished products by clusters is described a practical example. The resultants clusters are incorporated into the draft layout of the distribution warehouse.

  4. Presentation of quantum Brownian movement in the collective coordinate method

    International Nuclear Information System (INIS)

    Oksak, A.I.; Sukhanov, A.D.

    2003-01-01

    Two explicitly solved models of quantum randomized processes described by the Langevin equation, i. e. a free quantum Brownian particle and a quantum Brownian harmonic oscillator, are considered. The Hamiltonian (string) realization of the models reveals soliton-like structure of classical solutions. Accordingly, the method of zero mode collective coordinate is an adequate means for describing the models quantum dynamics [ru

  5. Cluster temperature. Methods for its measurement and stabilization

    International Nuclear Information System (INIS)

    Makarov, G N

    2008-01-01

    Cluster temperature is an important material parameter essential to many physical and chemical processes involving clusters and cluster beams. Because of the diverse methods by which clusters can be produced, excited, and stabilized, and also because of the widely ranging values of atomic and molecular binding energies (approximately from 10 -5 to 10 eV) and numerous energy relaxation channels in clusters, cluster temperature (internal energy) ranges from 10 -3 to about 10 8 K. This paper reviews research on cluster temperature and describes methods for its measurement and stabilization. The role of cluster temperature in and its influence on physical and chemical processes is discussed. Results on the temperature dependence of cluster properties are presented. The way in which cluster temperature relates to cluster structure and to atomic and molecular interaction potentials in clusters is addressed. Methods for strong excitation of clusters and channels for their energy relaxation are discussed. Some applications of clusters and cluster beams are considered. (reviews of topical problems)

  6. Lattice Methods for Quantum Chromodynamics

    CERN Document Server

    DeGrand, Thomas

    2006-01-01

    Numerical simulation of lattice-regulated QCD has become an important source of information about strong interactions. In the last few years there has been an explosion of techniques for performing ever more accurate studies on the properties of strongly interacting particles. Lattice predictions directly impact many areas of particle and nuclear physics theory and phenomenology. This book provides a thorough introduction to the specialized techniques needed to carry out numerical simulations of QCD: a description of lattice discretizations of fermions and gauge fields, methods for actually do

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

    Energy Technology Data Exchange (ETDEWEB)

    Rodríguez-Cantano, Rocío; Pérez de Tudela, Ricardo; Bartolomei, Massimiliano; Hernández, Marta I.; Campos-Martínez, José; González-Lezana, Tomás, E-mail: t.gonzalez.lezana@csic.es; Villarreal, Pablo [Instituto de Física Fundamental, IFF-CSIC, Serrano 123, 28006 Madrid (Spain); Hernández-Rojas, Javier; Bretón, José [Departamento de Física and IUdEA, Universidad de La Laguna, 38205 Tenerife (Spain)

    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.

  8. Clustering Methods Application for Customer Segmentation to Manage Advertisement Campaign

    OpenAIRE

    Maciej Kutera; Mirosława Lasek

    2010-01-01

    Clustering methods are recently so advanced elaborated algorithms for large collection data analysis that they have been already included today to data mining methods. Clustering methods are nowadays larger and larger group of methods, very quickly evolving and having more and more various applications. In the article, our research concerning usefulness of clustering methods in customer segmentation to manage advertisement campaign is presented. We introduce results obtained by using four sel...

  9. Bridging quantum chemistry and nuclear structure theory: Coupled-cluster calculations for closed- and open-shell nuclei

    International Nuclear Information System (INIS)

    Piecuch, Piotr; Wloch, Marta; Gour, Jeffrey R.; Dean, David J.; Papenbrock, Thomas; Hjorth-Jensen, Morten

    2005-01-01

    We review basic elements of the single-reference coupled-cluster theory and discuss large scale ab initio calculations of ground and excited states of 15O, 16O, and 17O using coupled-cluster methods and algorithms developed in quantum chemistry. By using realistic two-body interactions and the renormalized form of the Hamiltonian obtained with a no-core G-matrix approach, we obtain the converged results for 16O and promising preliminary results for 15O and 17O at the level of two-body interactions. The calculated properties other than energies include matter density, charge radius, and charge form factor. The relatively low costs of coupled-cluster calculations, which are characterized by the low-order polynomial scaling with the system size, enable us to probe large model spaces with up to 7 or 8 major oscillator shells, for which non-truncated shell-model calculations for nuclei with A = 15 17 active particles are presently not possible. We argue that the use of coupled-cluster methods and computer algorithms developed by quantum chemists to calculate properties of nuclei is an important step toward the development of accurate and affordable many-body theories that cross the boundaries of various physical sciences

  10. Integrated management of thesis using clustering method

    Science.gov (United States)

    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.

  11. Integration K-Means Clustering Method and Elbow Method For Identification of The Best Customer Profile Cluster

    Science.gov (United States)

    Syakur, M. A.; Khotimah, B. K.; Rochman, E. M. S.; Satoto, B. D.

    2018-04-01

    Clustering is a data mining technique used to analyse data that has variations and the number of lots. Clustering was process of grouping data into a cluster, so they contained data that is as similar as possible and different from other cluster objects. SMEs Indonesia has a variety of customers, but SMEs do not have the mapping of these customers so they did not know which customers are loyal or otherwise. Customer mapping is a grouping of customer profiling to facilitate analysis and policy of SMEs in the production of goods, especially batik sales. Researchers will use a combination of K-Means method with elbow to improve efficient and effective k-means performance in processing large amounts of data. K-Means Clustering is a localized optimization method that is sensitive to the selection of the starting position from the midpoint of the cluster. So choosing the starting position from the midpoint of a bad cluster will result in K-Means Clustering algorithm resulting in high errors and poor cluster results. The K-means algorithm has problems in determining the best number of clusters. So Elbow looks for the best number of clusters on the K-means method. Based on the results obtained from the process in determining the best number of clusters with elbow method can produce the same number of clusters K on the amount of different data. The result of determining the best number of clusters with elbow method will be the default for characteristic process based on case study. Measurement of k-means value of k-means has resulted in the best clusters based on SSE values on 500 clusters of batik visitors. The result shows the cluster has a sharp decrease is at K = 3, so K as the cut-off point as the best cluster.

  12. Dynamical entropy, quantum K-systems and clustering

    International Nuclear Information System (INIS)

    Narnhofer, H.

    1989-01-01

    The two possibilities to define a quantum K-system, either using algebraic relations or using properties of the dynamical entropy, are compared. It is shown that under the additional assumption of strong asymptotic abelianess the algebraic relations imply the properties of the dynamical entropy. 14 refs. (Author)

  13. Research on Palmprint Identification Method Based on Quantum Algorithms

    Directory of Open Access Journals (Sweden)

    Hui Li

    2014-01-01

    Full Text Available 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%.

  14. Mathematical methods in quantum and statistical mechanics

    International Nuclear Information System (INIS)

    Fishman, L.

    1977-01-01

    The mathematical structure and closed-form solutions pertaining to several physical problems in quantum and statistical mechanics are examined in some detail. The J-matrix method, introduced previously for s-wave scattering and based upon well-established Hilbert Space theory and related generalized integral transformation techniques, is extended to treat the lth partial wave kinetic energy and Coulomb Hamiltonians within the context of square integrable (L 2 ), Laguerre (Slater), and oscillator (Gaussian) basis sets. The theory of relaxation in statistical mechanics within the context of the theory of linear integro-differential equations of the Master Equation type and their corresponding Markov processes is examined. Several topics of a mathematical nature concerning various computational aspects of the L 2 approach to quantum scattering theory are discussed

  15. One- and two-particle correlation functions in the dynamical quantum cluster approach

    International Nuclear Information System (INIS)

    Hochkeppel, Stephan

    2008-01-01

    This thesis is dedicated to a theoretical study of the 1-band Hubbard model in the strong coupling limit. The investigation is based on the Dynamical Cluster Approximation (DCA) which systematically restores non-local corrections to the Dynamical Mean Field approximation (DMFA). The DCA is formulated in momentum space and is characterised by a patching of the Brillouin zone where momentum conservation is only recovered between two patches. The approximation works well if k-space correlation functions show a weak momentum dependence. In order to study the temperature and doping dependence of the spin- and charge excitation spectra, we explicitly extend the Dynamical Cluster Approximation to two-particle response functions. The full irreducible two-particle vertex with three momenta and frequencies is approximated by an effective vertex dependent on the momentum and frequency of the spin and/or charge excitations. The effective vertex is calculated by using the Quantum Monte Carlo method on the finite cluster whereas the analytical continuation of dynamical quantities is performed by a stochastic version of the maximum entropy method. A comparison with high temperature auxiliary field quantum Monte Carlo data serves as a benchmark for our approach to two-particle correlation functions. Our method can reproduce basic characteristics of the spin- and charge excitation spectrum. Near and beyond optimal doping, our results provide a consistent overall picture of the interplay between charge, spin and single-particle excitations: a collective spin mode emerges at optimal doping and sufficiently low temperatures in the spin response spectrum and exhibits the energy scale of the magnetic exchange interaction J. Simultaneously, the low energy single-particle excitations are characterised by a coherent quasiparticle with bandwidth J. The origin of the quasiparticle can be quite well understood in a picture of a more or less antiferromagnetic ordered background in which holes

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

    Science.gov (United States)

    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.

  17. Bogolyubov axiomatic method in quantum electrodynamics

    International Nuclear Information System (INIS)

    Bazhanov, V.V.; Pron'ko, G.P.; Solov'ev, L.D.

    1979-01-01

    A number of problems of quantum electrodynamics are reviewed which permit an exact solution for both strong and electromagnetic interactions. The solutions have been obtained in the framework of the S-matrix method based on the Bogolyubov axiomatic approach supplemented with some axioms which make it possible to extended the field of application of the Bogolyubov approach for quantum electrodynamics. Infrared ''renormalization'' of axioms and fundamental equations of the S-matrix electrodynamics is discussed. Low-energy theorems for matrix elements of radiative operators have been obtained as solutions of fundamental equations. The low-energy theorems are used for describing the electrodynamic phenomena of soft photons. The bremsstrahlung amplitude is found. A generalized threshold theorem is formulated for the Compton scattering amplitude. The results of examining the infrared asymptotics of the charged particle Green functions, the small-angle scattering of charged particles and electromagnetic effects on heavy narrow resonance production are presented. The problems discussed show that the consequences of general principles of the relativistic quantum theory supplemented with requirements on gauge invariance are essentially nontrivial

  18. Principles and methods of quantum information technologies

    CERN Document Server

    Semba, Kouichi

    2016-01-01

    This book presents the research and development-related results of the “FIRST” Quantum Information Processing Project, which was conducted from 2010 to 2014 with the support of the Council for Science, Technology and Innovation of the Cabinet Office of the Government of Japan. The project supported 33 research groups and explored five areas: quantum communication, quantum metrology and sensing, coherent computing, quantum simulation, and quantum computing. The book is divided into seven main sections. Parts I through V, which consist of twenty chapters, focus on the system and architectural aspects of quantum information technologies, while Parts VI and VII, which consist of eight chapters, discuss the superconducting quantum circuit, semiconductor spin and molecular spin technologies.   Readers will be introduced to new quantum computing schemes such as quantum annealing machines and coherent Ising machines, which have now arisen as alternatives to standard quantum computers and are designed to successf...

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

    International Nuclear Information System (INIS)

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

    2010-01-01

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

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

    Science.gov (United States)

    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.

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

    International Nuclear Information System (INIS)

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

    2015-01-01

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

  2. Homological methods, representation theory, and cluster algebras

    CERN Document Server

    Trepode, Sonia

    2018-01-01

    This text presents six mini-courses, all devoted to interactions between representation theory of algebras, homological algebra, and the new ever-expanding theory of cluster algebras. The interplay between the topics discussed in this text will continue to grow and this collection of courses stands as a partial testimony to this new development. The courses are useful for any mathematician who would like to learn more about this rapidly developing field; the primary aim is to engage graduate students and young researchers. Prerequisites include knowledge of some noncommutative algebra or homological algebra. Homological algebra has always been considered as one of the main tools in the study of finite-dimensional algebras. The strong relationship with cluster algebras is more recent and has quickly established itself as one of the important highlights of today’s mathematical landscape. This connection has been fruitful to both areas—representation theory provides a categorification of cluster algebras, wh...

  3. Versatile Formal Methods Applied to Quantum Information.

    Energy Technology Data Exchange (ETDEWEB)

    Witzel, Wayne [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Rudinger, Kenneth Michael [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Sarovar, Mohan [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

    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.

  4. CCM: A Text Classification Method by Clustering

    DEFF Research Database (Denmark)

    Nizamani, Sarwat; Memon, Nasrullah; Wiil, Uffe Kock

    2011-01-01

    In this paper, a new Cluster based Classification Model (CCM) for suspicious email detection and other text classification tasks, is presented. Comparative experiments of the proposed model against traditional classification models and the boosting algorithm are also discussed. Experimental results...... show that the CCM outperforms traditional classification models as well as the boosting algorithm for the task of suspicious email detection on terrorism domain email dataset and topic categorization on the Reuters-21578 and 20 Newsgroups datasets. The overall finding is that applying a cluster based...

  5. Single pass kernel k-means clustering method

    Indian Academy of Sciences (India)

    In unsupervised classification, kernel -means clustering method has been shown to perform better than conventional -means clustering method in ... 518501, India; Department of Computer Science and Engineering, Jawaharlal Nehru Technological University, Anantapur College of Engineering, Anantapur 515002, India ...

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

    Science.gov (United States)

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

    2016-07-15

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

  7. Quantum defect theory and asymptotic methods

    International Nuclear Information System (INIS)

    Seaton, M.J.

    1982-01-01

    It is shown that quantum defect theory provides a basis for the development of various analytical methods for the examination of electron-ion collision phenomena, including di-electronic recombination. Its use in conjuction with ab initio calculations is shown to be restricted by problems which arise from the presence of long-range non-Coulomb potentials. Empirical fitting to some formulae can be efficient in the use of computer time but extravagant in the use of person time. Calculations at a large number of energy points which make no use of analytical formulae for resonance structures may be made less extravagant in computer time by the development of more efficient asymptotic methods. (U.K.)

  8. Improving local clustering based top-L link prediction methods via asymmetric link clustering information

    Science.gov (United States)

    Wu, Zhihao; Lin, Youfang; Zhao, Yiji; Yan, Hongyan

    2018-02-01

    Networks can represent a wide range of complex systems, such as social, biological and technological systems. Link prediction is one of the most important problems in network analysis, and has attracted much research interest recently. Many link prediction methods have been proposed to solve this problem with various techniques. We can note that clustering information plays an important role in solving the link prediction problem. In previous literatures, we find node clustering coefficient appears frequently in many link prediction methods. However, node clustering coefficient is limited to describe the role of a common-neighbor in different local networks, because it cannot distinguish different clustering abilities of a node to different node pairs. In this paper, we shift our focus from nodes to links, and propose the concept of asymmetric link clustering (ALC) coefficient. Further, we improve three node clustering based link prediction methods via the concept of ALC. The experimental results demonstrate that ALC-based methods outperform node clustering based methods, especially achieving remarkable improvements on food web, hamster friendship and Internet networks. Besides, comparing with other methods, the performance of ALC-based methods are very stable in both globalized and personalized top-L link prediction tasks.

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

    Science.gov (United States)

    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...

  10. A Web service substitution method based on service cluster nets

    Science.gov (United States)

    Du, YuYue; Gai, JunJing; Zhou, MengChu

    2017-11-01

    Service substitution is an important research topic in the fields of Web services and service-oriented computing. This work presents a novel method to analyse and substitute Web services. A new concept, called a Service Cluster Net Unit, is proposed based on Web service clusters. A service cluster is converted into a Service Cluster Net Unit. Then it is used to analyse whether the services in the cluster can satisfy some service requests. Meanwhile, the substitution methods of an atomic service and a composite service are proposed. The correctness of the proposed method is proved, and the effectiveness is shown and compared with the state-of-the-art method via an experiment. It can be readily applied to e-commerce service substitution to meet the business automation needs.

  11. Multi-party Measurement-Device-Independent Quantum Key Distribution Based on Cluster States

    Science.gov (United States)

    Liu, Chuanqi; Zhu, Changhua; Ma, Shuquan; Pei, Changxing

    2018-03-01

    We propose a novel multi-party measurement-device-independent quantum key distribution (MDI-QKD) protocol based on cluster states. A four-photon analyzer which can distinguish all the 16 cluster states serves as the measurement device for four-party MDI-QKD. Any two out of four participants can build secure keys after the analyzers obtains successful outputs and the two participants perform post-processing. We derive a security analysis for the protocol, and analyze the key rates under different values of polarization misalignment. The results show that four-party MDI-QKD is feasible over 280 km in the optical fiber channel when the key rate is about 10- 6 with the polarization misalignment parameter 0.015. Moreover, our work takes an important step toward a quantum communication network.

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

    Science.gov (United States)

    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. A simple method for generating exactly solvable quantum mechanical potentials

    CERN Document Server

    Williams, B W

    1993-01-01

    A simple transformation method permitting the generation of exactly solvable quantum mechanical potentials from special functions solving second-order differential equations is reviewed. This method is applied to Gegenbauer polynomials to generate an attractive radial potential. The relationship of this method to the determination of supersymmetric quantum mechanical superpotentials is discussed, and the superpotential for the radial potential is also derived. (author)

  14. Fuzzy C-means method for clustering microarray data.

    Science.gov (United States)

    Dembélé, Doulaye; Kastner, Philippe

    2003-05-22

    Clustering analysis of data from DNA microarray hybridization studies is essential for identifying biologically relevant groups of genes. Partitional clustering methods such as K-means or self-organizing maps assign each gene to a single cluster. However, these methods do not provide information about the influence of a given gene for the overall shape of clusters. Here we apply a fuzzy partitioning method, Fuzzy C-means (FCM), to attribute cluster membership values to genes. A major problem in applying the FCM method for clustering microarray data is the choice of the fuzziness parameter m. We show that the commonly used value m = 2 is not appropriate for some data sets, and that optimal values for m vary widely from one data set to another. We propose an empirical method, based on the distribution of distances between genes in a given data set, to determine an adequate value for m. By setting threshold levels for the membership values, genes which are tigthly associated to a given cluster can be selected. Using a yeast cell cycle data set as an example, we show that this selection increases the overall biological significance of the genes within the cluster. Supplementary text and Matlab functions are available at http://www-igbmc.u-strasbg.fr/fcm/

  15. Progeny Clustering: A Method to Identify Biological Phenotypes

    Science.gov (United States)

    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

  16. QUANTUM CALCULATIONS OF ENERGETICS OF RHENIUM CLUSTERS IN TUNGSTEN

    Energy Technology Data Exchange (ETDEWEB)

    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>.

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

    International Nuclear Information System (INIS)

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

    2010-01-01

    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.

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

    Science.gov (United States)

    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.

  19. Quantum kinetic theory of metal clusters in an intense electromagnetic field

    Directory of Open Access Journals (Sweden)

    M.Bonitz

    2004-01-01

    Full Text Available A quantum kinetic theory for weakly inhomogeneous charged particle systems is derived within the framework of nonequilibrium Green's functions. The results are of relevance for valence electrons of metal clusters as well as for confined Coulomb systems, such as electrons in quantum dots or ultracold ions in traps and similar systems. To be specific, here we concentrate on the application to metal clusters, but the results are straightforwardly generalized. Therefore, we first give an introduction to the physics of correlated valence electrons of metal clusters in strong electromagnetic fields. After a brief overview on the jellium model and the standard density functional approach to the ground state properties, we focus on the extension of the theory to nonequilibrium. To this end a general gauge-invariant kinetic theory is developed. The results include the equations of motion of the two-time correlation functions, the equation for the Wigner function and an analysis of the spectral function. Here, the concept of an effective quantum potential is introduced which retains the convenient local form of the propagators. This allows us to derive explicit results for the spectral function of electrons in a combined strong electromagnetic field and a weakly inhomogeneous confinement potential.

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

    Science.gov (United States)

    Kanada-En'yo, Yoshiko

    2014-10-01

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

  1. A Latent Variable Clustering Method for Wireless Sensor Networks

    DEFF Research Database (Denmark)

    Vasilev, Vladislav; Iliev, Georgi; Poulkov, Vladimir

    2016-01-01

    In this paper we derive a clustering method based on the Hidden Conditional Random Field (HCRF) model in order to maximizes the performance of a wireless sensor. Our novel approach to clustering in this paper is in the application of an index invariant graph that we defined in a previous work and...

  2. Single pass kernel k-means clustering method

    Indian Academy of Sciences (India)

    paper proposes a simple and faster version of the kernel k-means clustering ... It has been considered as an important tool ... On the other hand, kernel-based clustering methods, like kernel k-means clus- ..... able at the UCI machine learning repository (Murphy 1994). ... All the data sets have only numeric valued features.

  3. Clustering Methods Application for Customer Segmentation to Manage Advertisement Campaign

    Directory of Open Access Journals (Sweden)

    Maciej Kutera

    2010-10-01

    Full Text Available Clustering methods are recently so advanced elaborated algorithms for large collection data analysis that they have been already included today to data mining methods. Clustering methods are nowadays larger and larger group of methods, very quickly evolving and having more and more various applications. In the article, our research concerning usefulness of clustering methods in customer segmentation to manage advertisement campaign is presented. We introduce results obtained by using four selected methods which have been chosen because their peculiarities suggested their applicability to our purposes. One of the analyzed method k-means clustering with random selected initial cluster seeds gave very good results in customer segmentation to manage advertisement campaign and these results were presented in details in the article. In contrast one of the methods (hierarchical average linkage was found useless in customer segmentation. Further investigations concerning benefits of clustering methods in customer segmentation to manage advertisement campaign is worth continuing, particularly that finding solutions in this field can give measurable profits for marketing activity.

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

    Science.gov (United States)

    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

  5. Quantum Monte Carlo programming for atoms, molecules, clusters, and solids

    CERN Document Server

    Schattke, Wolfgang

    2013-01-01

    In one source, this textbook provides quick and comprehensive access to quantitative calculations in materials science. The authors address both newcomers as well as researchers who would like to become familiar with QMC in order to apply to their research. As such, they cover the basic theory required for applying the method, and describe how to transfer this knowledge into calculation. The book includes a series of problems of increasing difficulty with associated stand-alone programs which will be available for free download.

  6. On the resolvents methods in quantum perturbation calculations

    International Nuclear Information System (INIS)

    Burzynski, A.

    1979-01-01

    This paper gives a systematic review of resolvent methods in quantum perturbation calculations. The case of discrete spectrum of hamiltonian is considered specially (in the literature this is the fewest considered case). The topics of calculations of quantum transitions by using of the resolvent formalism, quantum transitions between states from particular subspaces, the shifts of energy levels, are shown. The main ideas of stationary perturbation theory developed by Lippmann and Schwinger are considered too. (author)

  7. On the limiting characteristics of quantum random number generators at various clusterings of photocounts

    Science.gov (United States)

    Molotkov, S. N.

    2017-03-01

    Various methods for the clustering of photocounts constituting a sequence of random numbers are considered. It is shown that the clustering of photocounts resulting in the Fermi-Dirac distribution makes it possible to achieve the theoretical limit of the random number generation rate.

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

    Science.gov (United States)

    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.

  9. The relationship between supplier networks and industrial clusters: an analysis based on the cluster mapping method

    Directory of Open Access Journals (Sweden)

    Ichiro IWASAKI

    2010-06-01

    Full Text Available Michael Porter’s concept of competitive advantages emphasizes the importance of regional cooperation of various actors in order to gain competitiveness on globalized markets. Foreign investors may play an important role in forming such cooperation networks. Their local suppliers tend to concentrate regionally. They can form, together with local institutions of education, research, financial and other services, development agencies, the nucleus of cooperative clusters. This paper deals with the relationship between supplier networks and clusters. Two main issues are discussed in more detail: the interest of multinational companies in entering regional clusters and the spillover effects that may stem from their participation. After the discussion on the theoretical background, the paper introduces a relatively new analytical method: “cluster mapping” - a method that can spot regional hot spots of specific economic activities with cluster building potential. Experience with the method was gathered in the US and in the European Union. After the discussion on the existing empirical evidence, the authors introduce their own cluster mapping results, which they obtained by using a refined version of the original methodology.

  10. Functional renormalization group methods in quantum chromodynamics

    International Nuclear Information System (INIS)

    Braun, J.

    2006-01-01

    We apply functional Renormalization Group methods to Quantum Chromodynamics (QCD). First we calculate the mass shift for the pion in a finite volume in the framework of the quark-meson model. In particular, we investigate the importance of quark effects. As in lattice gauge theory, we find that the choice of quark boundary conditions has a noticeable effect on the pion mass shift in small volumes. A comparison of our results to chiral perturbation theory and lattice QCD suggests that lattice QCD has not yet reached volume sizes for which chiral perturbation theory can be applied to extrapolate lattice results for low-energy observables. Phase transitions in QCD at finite temperature and density are currently very actively researched. We study the chiral phase transition at finite temperature with two approaches. First, we compute the phase transition temperature in infinite and in finite volume with the quark-meson model. Though qualitatively correct, our results suggest that the model does not describe the dynamics of QCD near the finite-temperature phase boundary accurately. Second, we study the approach to chiral symmetry breaking in terms of quarks and gluons. We compute the running QCD coupling for all temperatures and scales. We use this result to determine quantitatively the phase boundary in the plane of temperature and number of quark flavors and find good agreement with lattice results. (orig.)

  11. Functional renormalization group methods in quantum chromodynamics

    Energy Technology Data Exchange (ETDEWEB)

    Braun, J.

    2006-12-18

    We apply functional Renormalization Group methods to Quantum Chromodynamics (QCD). First we calculate the mass shift for the pion in a finite volume in the framework of the quark-meson model. In particular, we investigate the importance of quark effects. As in lattice gauge theory, we find that the choice of quark boundary conditions has a noticeable effect on the pion mass shift in small volumes. A comparison of our results to chiral perturbation theory and lattice QCD suggests that lattice QCD has not yet reached volume sizes for which chiral perturbation theory can be applied to extrapolate lattice results for low-energy observables. Phase transitions in QCD at finite temperature and density are currently very actively researched. We study the chiral phase transition at finite temperature with two approaches. First, we compute the phase transition temperature in infinite and in finite volume with the quark-meson model. Though qualitatively correct, our results suggest that the model does not describe the dynamics of QCD near the finite-temperature phase boundary accurately. Second, we study the approach to chiral symmetry breaking in terms of quarks and gluons. We compute the running QCD coupling for all temperatures and scales. We use this result to determine quantitatively the phase boundary in the plane of temperature and number of quark flavors and find good agreement with lattice results. (orig.)

  12. An Examination of Three Spatial Event Cluster Detection Methods

    Directory of Open Access Journals (Sweden)

    Hensley H. Mariathas

    2015-03-01

    Full Text Available In spatial disease surveillance, geographic areas with large numbers of disease cases are to be identified, so that targeted investigations can be pursued. Geographic areas with high disease rates are called disease clusters and statistical cluster detection tests are used to identify geographic areas with higher disease rates than expected by chance alone. In some situations, disease-related events rather than individuals are of interest for geographical surveillance, and methods to detect clusters of disease-related events are called event cluster detection methods. In this paper, we examine three distributional assumptions for the events in cluster detection: compound Poisson, approximate normal and multiple hypergeometric (exact. The methods differ on the choice of distributional assumption for the potentially multiple correlated events per individual. The methods are illustrated on emergency department (ED presentations by children and youth (age < 18 years because of substance use in the province of Alberta, Canada, during 1 April 2007, to 31 March 2008. Simulation studies are conducted to investigate Type I error and the power of the clustering methods.

  13. Building mechanical Greenberger-Horne-Zeilinger and cluster states by harnessing optomechanical quantum steerable correlations

    Science.gov (United States)

    Tan, Huatang; Wei, Yanghua; Li, Gaoxiang

    2017-11-01

    Greenberger-Horne-Zeilinger (GHZ) and cluster states are two typical kinds of multipartite entangled states and can respectively be used for realizing quantum networks and one-way computation. We propose a feasible scheme for generating Gaussian GHZ and cluster states of multiple mechanical oscillators by pulsed cavity optomechanics. In our scheme, each optomechanical cavity is driven by a blue-detuned pulse to establish quantum steerable correlations between the cavity output field and the mechanical oscillator, and the cavity outputs are combined at a beam-splitter array with given transmissivity and reflectivity for each beam splitter. We show that by harnessing the light-mechanical steerable correlations, the mechanical GHZ and cluster states can be realized via homodyne detection on the amplitude and phase quadratures of the output fields from the beam-splitter array. These achieved mechanical entangled states can be viewed as the output states of an effective mechanical beam-splitter array with the mechanical inputs prepared in squeezed states with the light-mechanical steering. The effects of detection efficiency and thermal noise on the achieved mechanical states are investigated. The present scheme does not require externally injected squeezing and it can also be applicable to other systems such as light-atomic-ensemble interface, apart from optomechanical systems.

  14. Quantum statistical Monte Carlo methods and applications to spin systems

    International Nuclear Information System (INIS)

    Suzuki, M.

    1986-01-01

    A short review is given concerning the quantum statistical Monte Carlo method based on the equivalence theorem that d-dimensional quantum systems are mapped onto (d+1)-dimensional classical systems. The convergence property of this approximate tansformation is discussed in detail. Some applications of this general appoach to quantum spin systems are reviewed. A new Monte Carlo method, ''thermo field Monte Carlo method,'' is presented, which is an extension of the projection Monte Carlo method at zero temperature to that at finite temperatures

  15. Quantum chemical study of the structure, spectroscopy and reactivity of NO+.(H2O) n=1-5 clusters.

    Science.gov (United States)

    Linton, Kirsty A; Wright, Timothy G; Besley, Nicholas A

    2018-03-13

    Quantum chemical methods including Møller-Plesset perturbation (MP2) theory and density functional theory (DFT) have been used to study the structure, spectroscopy and reactivity of NO + (H 2 O) n =1-5 clusters. MP2/6-311++G** calculations are shown to describe the structure and spectroscopy of the clusters well. DFT calculations with exchange-correlation functionals with a low fraction of Hartree-Fock exchange give a binding energy of NO + (H 2 O) that is too high and incorrectly predict the lowest energy structure of NO + (H 2 O) 2 , and this error may be associated with a delocalization of charge onto the water molecule directly binding to NO + Ab initio molecular dynamics (AIMD) simulations were performed to study the NO + (H 2 O) 5 [Formula: see text] H + (H 2 O) 4 + HONO reaction to investigate the formation of HONO from NO + (H 2 O) 5 Whether an intracluster reaction to form HONO is observed depends on the level of electronic structure theory used. Of note is that methods that accurately describe the relative energies of the product and reactant clusters did not show reactions on the timescales studied. This suggests that in the upper atmosphere the reaction may occur owing to the energy present in the NO + (H 2 O) 5 complex following its formation.This article is part of the theme issue 'Modern theoretical chemistry'. © 2018 The Author(s).

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

    International Nuclear Information System (INIS)

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

    2010-01-01

    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.

  17. Momentum-space cluster dual-fermion method

    Science.gov (United States)

    Iskakov, Sergei; Terletska, Hanna; Gull, Emanuel

    2018-03-01

    Recent years have seen the development of two types of nonlocal extensions to the single-site dynamical mean field theory. On one hand, cluster approximations, such as the dynamical cluster approximation, recover short-range momentum-dependent correlations nonperturbatively. On the other hand, diagrammatic extensions, such as the dual-fermion theory, recover long-ranged corrections perturbatively. The correct treatment of both strong short-ranged and weak long-ranged correlations within the same framework is therefore expected to lead to a quick convergence of results, and offers the potential of obtaining smooth self-energies in nonperturbative regimes of phase space. In this paper, we present an exact cluster dual-fermion method based on an expansion around the dynamical cluster approximation. Unlike previous formulations, our method does not employ a coarse-graining approximation to the interaction, which we show to be the leading source of error at high temperature, and converges to the exact result independently of the size of the underlying cluster. We illustrate the power of the method with results for the second-order cluster dual-fermion approximation to the single-particle self-energies and double occupancies.

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

    International Nuclear Information System (INIS)

    Wu Liang; Zhu Shiqun

    2011-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

    Wu Liang; Zhu Shiqun [School of Physical Science and Technology, Soochow University, Suzhou, Jiangsu 215006 (China)

    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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Gordon, D.F., E-mail: daviel.gordon@nrl.navy.mil; 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.

  1. Method for detecting clusters of possible uranium deposits

    International Nuclear Information System (INIS)

    Conover, W.J.; Bement, T.R.; Iman, R.L.

    1978-01-01

    When a two-dimensional map contains points that appear to be scattered somewhat at random, a question that often arises is whether groups of points that appear to cluster are merely exhibiting ordinary behavior, which one can expect with any random distribution of points, or whether the clusters are too pronounced to be attributable to chance alone. A method for detecting clusters along a straight line is applied to the two-dimensional map of 214 Bi anomalies observed as part of the National Uranium Resource Evaluation Program in the Lubbock, Texas, region. Some exact probabilities associated with this method are computed and compared with two approximate methods. The two methods for approximating probabilities work well in the cases examined and can be used when it is not feasible to obtain the exact probabilities

  2. Quantum dynamic imaging theoretical and numerical methods

    CERN Document Server

    Ivanov, Misha

    2011-01-01

    Studying and using light or "photons" to image and then to control and transmit molecular information is among the most challenging and significant research fields to emerge in recent years. One of the fastest growing areas involves research in the temporal imaging of quantum phenomena, ranging from molecular dynamics in the femto (10-15s) time regime for atomic motion to the atto (10-18s) time scale of electron motion. In fact, the attosecond "revolution" is now recognized as one of the most important recent breakthroughs and innovations in the science of the 21st century. A major participant in the development of ultrafast femto and attosecond temporal imaging of molecular quantum phenomena has been theory and numerical simulation of the nonlinear, non-perturbative response of atoms and molecules to ultrashort laser pulses. Therefore, imaging quantum dynamics is a new frontier of science requiring advanced mathematical approaches for analyzing and solving spatial and temporal multidimensional partial differ...

  3. Performance Analysis of Unsupervised Clustering Methods for Brain Tumor Segmentation

    Directory of Open Access Journals (Sweden)

    Tushar H Jaware

    2013-10-01

    Full Text Available Medical image processing is the most challenging and emerging field of neuroscience. The ultimate goal of medical image analysis in brain MRI is to extract important clinical features that would improve methods of diagnosis & treatment of disease. This paper focuses on methods to detect & extract brain tumour from brain MR images. MATLAB is used to design, software tool for locating brain tumor, based on unsupervised clustering methods. K-Means clustering algorithm is implemented & tested on data base of 30 images. Performance evolution of unsupervised clusteringmethods is presented.

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

    Science.gov (United States)

    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.

  5. A novel clustering and supervising users' profiles method

    Institute of Scientific and Technical Information of China (English)

    Zhu Mingfu; Zhang Hongbin; Song Fangyun

    2005-01-01

    To better understand different users' accessing intentions, a novel clustering and supervising method based on accessing path is presented. This method divides users' interest space to express the distribution of users' interests, and directly to instruct the constructing process of web pages indexing for advanced performance.

  6. Twenty-first century quantum mechanics Hilbert space to quantum computers mathematical methods and conceptual foundations

    CERN Document Server

    Fano, Guido

    2017-01-01

    This book is designed to make accessible to nonspecialists the still evolving concepts of quantum mechanics and the terminology in which these are expressed. The opening chapters summarize elementary concepts of twentieth century quantum mechanics and describe the mathematical methods employed in the field, with clear explanation of, for example, Hilbert space, complex variables, complex vector spaces and Dirac notation, and the Heisenberg uncertainty principle. After detailed discussion of the Schrödinger equation, subsequent chapters focus on isotropic vectors, used to construct spinors, and on conceptual problems associated with measurement, superposition, and decoherence in quantum systems. Here, due attention is paid to Bell’s inequality and the possible existence of hidden variables. Finally, progression toward quantum computation is examined in detail: if quantum computers can be made practicable, enormous enhancements in computing power, artificial intelligence, and secure communication will result...

  7. Zeta function methods and quantum fluctuations

    International Nuclear Information System (INIS)

    Elizalde, Emilio

    2008-01-01

    A review of some recent advances in zeta function techniques is given, in problems of pure mathematical nature but also as applied to the computation of quantum vacuum fluctuations in different field theories, and specially with a view to cosmological applications

  8. Image Registration Using Single Cluster PHD Methods

    Science.gov (United States)

    Campbell, M.; Schlangen, I.; Delande, E.; Clark, D.

    Cadets in the Department of Physics at the United States Air Force Academy are using the technique of slitless spectroscopy to analyze the spectra from geostationary satellites during glint season. The equinox periods of the year are particularly favorable for earth-based observers to detect specular reflections off satellites (glints), which have been observed in the past using broadband photometry techniques. Three seasons of glints were observed and analyzed for multiple satellites, as measured across the visible spectrum using a diffraction grating on the Academy’s 16-inch, f/8.2 telescope. It is clear from the results that the glint maximum wavelength decreases relative to the time periods before and after the glint, and that the spectral reflectance during the glint is less like a blackbody. These results are consistent with the presumption that solar panels are the predominant source of specular reflection. The glint spectra are also quantitatively compared to different blackbody curves and the solar spectrum by means of absolute differences and standard deviations. Our initial analysis appears to indicate a potential method of determining relative power capacity.

  9. Vinayaka : A Semi-Supervised Projected Clustering Method Using Differential Evolution

    OpenAIRE

    Satish Gajawada; Durga Toshniwal

    2012-01-01

    Differential Evolution (DE) is an algorithm for evolutionary optimization. Clustering problems have beensolved by using DE based clustering methods but these methods may fail to find clusters hidden insubspaces of high dimensional datasets. Subspace and projected clustering methods have been proposed inliterature to find subspace clusters that are present in subspaces of dataset. In this paper we proposeVINAYAKA, a semi-supervised projected clustering method based on DE. In this method DE opt...

  10. Efficient method for transport simulations in quantum cascade lasers

    Directory of Open Access Journals (Sweden)

    Maczka Mariusz

    2017-01-01

    Full Text Available 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. Spin-driven structural effects in alkali doped (4)He clusters from quantum calculations.

    Science.gov (United States)

    Bovino, S; Coccia, E; Bodo, E; Lopez-Durán, D; Gianturco, F A

    2009-06-14

    In this paper, we carry out variational Monte Carlo and diffusion Monte Carlo (DMC) calculations for Li(2)((1)Sigma(g) (+))((4)He)(N) and Li(2)((3)Sigma(u) (+))((4)He)(N) with N up to 30 and discuss in detail the results of our computations. After a comparison between our DMC energies with the "exact" discrete variable representation values for the species with one (4)He, in order to test the quality of our computations at 0 K, we analyze the structural features of the whole range of doped clusters. We find that both species reside on the droplet surface, but that their orientation is spin driven, i.e., the singlet molecule is perpendicular and the triplet one is parallel to the droplet's surface. We have also computed quantum vibrational relaxation rates for both dimers in collision with a single (4)He and we find them to differ by orders of magnitude at the estimated surface temperature. Our results therefore confirm the findings from a great number of experimental data present in the current literature and provide one of the first attempts at giving an accurate, fully quantum picture for the nanoscopic properties of alkali dimers in (4)He clusters.

  12. Tunable Quantum Spin Liquidity in Mo3O13 Cluster Mott Insulators

    Science.gov (United States)

    Akbari-Sharbaf, Arash; Ziat, Djamel; Verrier, Aime; Quilliam, Jeffrey A.; Sinclair, Ryan; Zhou, Haidong D.; Sun, Xuefeng F.

    A study of a tunable quantum spin liquid (QSL) phase in the compound Li2In1- x ScxMo3O8 (x = 0.2, 0.4, 0.6, 0.8, 1) will be presented. Crystal structure of these compounds can be viewed as Mo ions arranged on an asymmetric Kagome lattice (KL), with two different Mo-Mo bond lengths, separated by nonmagnetic layers composed of Li, In, and Sc ions. Using X-ray diffraction spectroscopy, muon spin relaxation spectroscopy, bulk magnetic susceptibility and specific heat measurements we show that by changing the composition of the nonmagnetic layers we can drive the system from an ordered antiferromagnetic state to a quantum spin liquid state. The mechanism responsible for the tunability of the magnetic phase in this class of materials may be associated with the degree of asymmetry of the KL controlled by the composition of the nonmagnetic layers. For high degree of asymmetry the constraint on the electronic distribution leads to a configuration of Mo3O8 clusters with net spin-1/2 per cluster arrange on a triangular lattice and long range antiferromagnetic order. For low degree of asymmetry the electronic distribution leads to a magnetic phase with QSL character. We acknowledge support from NSERC and CFREF.

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

    Science.gov (United States)

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

    2015-12-01

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

  14. Kernel method for clustering based on optimal target vector

    International Nuclear Information System (INIS)

    Angelini, Leonardo; Marinazzo, Daniele; Pellicoro, Mario; Stramaglia, Sebastiano

    2006-01-01

    We introduce Ising models, suitable for dichotomic clustering, with couplings that are (i) both ferro- and anti-ferromagnetic (ii) depending on the whole data-set and not only on pairs of samples. Couplings are determined exploiting the notion of optimal target vector, here introduced, a link between kernel supervised and unsupervised learning. The effectiveness of the method is shown in the case of the well-known iris data-set and in benchmarks of gene expression levels, where it works better than existing methods for dichotomic clustering

  15. Fast synthesize ZnO quantum dots via ultrasonic method.

    Science.gov (United States)

    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.

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

    Science.gov (United States)

    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.

  17. New advantages and challenges for laser-induced nanostructured cluster materials: functional capability for experimental verification of macroscopic quantum phenomena

    International Nuclear Information System (INIS)

    Abramov, D V; Antipov, A A; Arakelian, S M; Khor’kov, K S; Kucherik, A O; Kutrovskaya, S V; Prokoshev, V G

    2014-01-01

    The main goal of our work is the laser fabrication of nanostructured materials including the nano- and microclusters for control of electrical, optical and other properties of obtained structures. First, we took an opportunity to select nanoparticles in various sizes and weights and also in topology distribution for some materials (carbon, Ni, PbTe, etc). Second, for a deposited extended array of nanoparticles we used a method of laser-induced nanoparticle fabrication in colloid and deposition metal (and/or oxide) nanoparticles from colloidal systems (LDPCS) to obtain the multilayered nanostructures with controlled topology, including the fractal cluster structures (for Ni, Pb Te et al). Electrophysical properties are analyzed for such nanocluster systems as well. A brief analogy of the obtained nanocluster structures with a quantum correlated state evidence is carried out. (paper)

  18. Introduction to modern methods of quantum many-body theory and their applications

    CERN Document Server

    Fantoni, Stefano; Krotscheck, Eckhard S

    2002-01-01

    This invaluable book contains pedagogical articles on the dominant nonstochastic methods of microscopic many-body theories - the methods of density functional theory, coupled cluster theory, and correlated basis functions - in their widest sense. Other articles introduce students to applications of these methods in front-line research, such as Bose-Einstein condensates, the nuclear many-body problem, and the dynamics of quantum liquids. These keynote articles are supplemented by experimental reviews on intimately connected topics that are of current relevance. The book addresses the striking l

  19. A cluster approximation for the transfer-matrix method

    International Nuclear Information System (INIS)

    Surda, A.

    1990-08-01

    A cluster approximation for the transfer-method is formulated. The calculation of the partition function of lattice models is transformed to a nonlinear mapping problem. The method yields the free energy, correlation functions and the phase diagrams for a large class of lattice models. The high accuracy of the method is exemplified by the calculation of the critical temperature of the Ising model. (author). 14 refs, 2 figs, 1 tab

  20. Advanced undergraduate quantum mechanics methods and applications

    CERN Document Server

    Deych, Lev I

    2018-01-01

    This introduction to quantum mechanics is intended for undergraduate students of physics, chemistry, and engineering with some previous exposure to quantum ideas. Following in Heisenberg’s and Dirac’s footsteps, this book is centered on the concept of the quantum state as an embodiment of all experimentally available information about a system, and its representation as a vector in an abstract Hilbert space. This conceptual framework and formalism are introduced immediately, and developed throughout the first four chapters, while the standard Schrödinger equation does not appear until Chapter 5. The book grew out of lecture notes developed by the author over fifteen years of teaching at the undergraduate level. In response to numerous requests by students, material is presented with an unprecedented level of detail in both derivation of technical results and discussion of their physical significance.  The book is written for students to enjoy reading it, rather than to use only as a source of formulas a...

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

    Science.gov (United States)

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

    2015-07-14

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

  2. Fuzzy Clustering Methods and their Application to Fuzzy Modeling

    DEFF Research Database (Denmark)

    Kroszynski, Uri; Zhou, Jianjun

    1999-01-01

    Fuzzy modeling techniques based upon the analysis of measured input/output data sets result in a set of rules that allow to predict system outputs from given inputs. Fuzzy clustering methods for system modeling and identification result in relatively small rule-bases, allowing fast, yet accurate....... An illustrative synthetic example is analyzed, and prediction accuracy measures are compared between the different variants...

  3. A multidimensional pseudospectral method for optimal control of quantum ensembles

    International Nuclear Information System (INIS)

    Ruths, Justin; Li, Jr-Shin

    2011-01-01

    In our previous work, we have shown that the pseudospectral method is an effective and flexible computation scheme for deriving pulses for optimal control of quantum systems. In practice, however, quantum systems often exhibit variation in the parameters that characterize the system dynamics. This leads us to consider the control of an ensemble (or continuum) of quantum systems indexed by the system parameters that show variation. We cast the design of pulses as an optimal ensemble control problem and demonstrate a multidimensional pseudospectral method with several challenging examples of both closed and open quantum systems from nuclear magnetic resonance spectroscopy in liquid. We give particular attention to the ability to derive experimentally viable pulses of minimum energy or duration.

  4. One-way quantum computation via manipulation of polarization and momentum qubits in two-photon cluster states

    International Nuclear Information System (INIS)

    Vallone, G; Pomarico, E; De Martini, F; Mataloni, P

    2008-01-01

    Four-qubit cluster states of two photons entangled in polarization and linear momentum have been used to realize a complete set of single qubit rotations and the C-NOT gate for equatorial qubits with high values of fidelity. By the computational equivalence of the two degrees of freedom our result demonstrate the suitability of two photon cluster states for rapid and efficient one-way quantum computing

  5. Dynamic analysis of clustered building structures using substructures methods

    International Nuclear Information System (INIS)

    Leimbach, K.R.; Krutzik, N.J.

    1989-01-01

    The dynamic substructure approach to the building cluster on a common base mat starts with the generation of Ritz-vectors for each building on a rigid foundation. The base mat plus the foundation soil is subjected to kinematic constraint modes, for example constant, linear, quadratic or cubic constraints. These constraint modes are also imposed on the buildings. By enforcing kinematic compatibility of the complete structural system on the basis of the constraint modes a reduced Ritz model of the complete cluster is obtained. This reduced model can now be analyzed by modal time history or response spectrum methods

  6. Jump probabilities in the non-Markovian quantum jump method

    International Nuclear Information System (INIS)

    Haerkoenen, Kari

    2010-01-01

    The dynamics of a non-Markovian open quantum system described by a general time-local master equation is studied. The propagation of the density operator is constructed in terms of two processes: (i) deterministic evolution and (ii) evolution of a probability density functional in the projective Hilbert space. The analysis provides a derivation for the jump probabilities used in the recently developed non-Markovian quantum jump (NMQJ) method (Piilo et al 2008 Phys. Rev. Lett. 100 180402).

  7. Simulation of quantum systems by the tomography Monte Carlo method

    International Nuclear Information System (INIS)

    Bogdanov, Yu I

    2007-01-01

    A new method of statistical simulation of quantum systems is presented which is based on the generation of data by the Monte Carlo method and their purposeful tomography with the energy minimisation. The numerical solution of the problem is based on the optimisation of the target functional providing a compromise between the maximisation of the statistical likelihood function and the energy minimisation. The method does not involve complicated and ill-posed multidimensional computational procedures and can be used to calculate the wave functions and energies of the ground and excited stationary sates of complex quantum systems. The applications of the method are illustrated. (fifth seminar in memory of d.n. klyshko)

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

    Science.gov (United States)

    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.

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

    Science.gov (United States)

    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

  10. a Probabilistic Embedding Clustering Method for Urban Structure Detection

    Science.gov (United States)

    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.

  11. A PROBABILISTIC EMBEDDING CLUSTERING METHOD FOR URBAN STRUCTURE DETECTION

    Directory of Open Access Journals (Sweden)

    X. Lin

    2017-09-01

    Full Text Available 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.

  12. Application of a Light-Front Coupled Cluster Method

    International Nuclear Information System (INIS)

    Chabysheva, S.S.; Hiller, J.R.

    2012-01-01

    As a test of the new light-front coupled-cluster method in a gauge theory, we apply it to the nonperturbative construction of the dressed-electron state in QED, for an arbitrary covariant gauge, and compute the electron's anomalous magnetic moment. The construction illustrates the spectator and Fock-sector independence of vertex and self-energy contributions and indicates resolution of the difficulties with uncanceled divergences that plague methods based on Fock-space truncation. (author)

  13. A Clustering Method for Data in Cylindrical Coordinates

    Directory of Open Access Journals (Sweden)

    Kazuhisa Fujita

    2017-01-01

    Full Text Available We propose a new clustering method for data in cylindrical coordinates based on the k-means. The goal of the k-means family is to maximize an optimization function, which requires a similarity. Thus, we need a new similarity to obtain the new clustering method for data in cylindrical coordinates. In this study, we first derive a new similarity for the new clustering method by assuming a particular probabilistic model. A data point in cylindrical coordinates has radius, azimuth, and height. We assume that the azimuth is sampled from a von Mises distribution and the radius and the height are independently generated from isotropic Gaussian distributions. We derive the new similarity from the log likelihood of the assumed probability distribution. Our experiments demonstrate that the proposed method using the new similarity can appropriately partition synthetic data defined in cylindrical coordinates. Furthermore, we apply the proposed method to color image quantization and show that the methods successfully quantize a color image with respect to the hue element.

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

    Science.gov (United States)

    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.

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

    Science.gov (United States)

    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.

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

    International Nuclear Information System (INIS)

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

    2016-01-01

    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. (paper)

  17. Acidity in DMSO from the embedded cluster integral equation quantum solvation model.

    Science.gov (United States)

    Heil, Jochen; Tomazic, Daniel; Egbers, Simon; Kast, Stefan M

    2014-04-01

    The embedded cluster reference interaction site model (EC-RISM) is applied to the prediction of acidity constants of organic molecules in dimethyl sulfoxide (DMSO) solution. EC-RISM is based on a self-consistent treatment of the solute's electronic structure and the solvent's structure by coupling quantum-chemical calculations with three-dimensional (3D) RISM integral equation theory. We compare available DMSO force fields with reference calculations obtained using the polarizable continuum model (PCM). The results are evaluated statistically using two different approaches to eliminating the proton contribution: a linear regression model and an analysis of pK(a) shifts for compound pairs. Suitable levels of theory for the integral equation methodology are benchmarked. The results are further analyzed and illustrated by visualizing solvent site distribution functions and comparing them with an aqueous environment.

  18. A method of clustering observers with different visual characteristics

    Energy Technology Data Exchange (ETDEWEB)

    Niimi, Takanaga [Nagoya University School of Health Sciences, Department of Radiological Technology, 1-1-20 Daiko-minami, Higashi-ku, Nagoya 461-8673 (Japan); Imai, Kuniharu [Nagoya University School of Health Sciences, Department of Radiological Technology, 1-1-20 Daiko-minami, Higashi-ku, Nagoya 461-8673 (Japan); Ikeda, Mitsuru [Nagoya University School of Health Sciences, Department of Radiological Technology, 1-1-20 Daiko-minami, Higashi-ku, Nagoya 461-8673 (Japan); Maeda, Hisatoshi [Nagoya University School of Health Sciences, Department of Radiological Technology, 1-1-20 Daiko-minami, Higashi-ku, Nagoya 461-8673 (Japan)

    2006-01-15

    Evaluation of observer's image perception in medical images is important, and yet has not been performed because it is difficult to quantify visual characteristics. In the present study, we investigated the observer's image perception by clustering a group of 20 observers. Images of a contrast-detail (C-D) phantom, which had cylinders of 10 rows and 10 columns with different diameters and lengths, were acquired with an X-ray screen-film system with fixed exposure conditions. A group of 10 films were prepared for visual evaluations. Sixteen radiological technicians, three radiologists and one medical physicist participated in the observation test. All observers read the phantom radiographs on a transillumination image viewer with room lights off. The detectability was defined as the shortest length of the cylinders of which border the observers could recognize from the background, and was recorded using the number of columns. The detectability was calculated as the average of 10 readings for each observer, and plotted for different phantom diameter. The unweighted pair-group method using arithmetic averages (UPGMA) was adopted for clustering. The observers were clustered into two groups: one group selected objects with a demarcation from the vicinity, and the other group searched for the objects with their eyes constrained. This study showed a usefulness of the cluster method to select personnel with the similar perceptual predisposition when a C-D phantom was used in image quality control.

  19. A method of clustering observers with different visual characteristics

    International Nuclear Information System (INIS)

    Niimi, Takanaga; Imai, Kuniharu; Ikeda, Mitsuru; Maeda, Hisatoshi

    2006-01-01

    Evaluation of observer's image perception in medical images is important, and yet has not been performed because it is difficult to quantify visual characteristics. In the present study, we investigated the observer's image perception by clustering a group of 20 observers. Images of a contrast-detail (C-D) phantom, which had cylinders of 10 rows and 10 columns with different diameters and lengths, were acquired with an X-ray screen-film system with fixed exposure conditions. A group of 10 films were prepared for visual evaluations. Sixteen radiological technicians, three radiologists and one medical physicist participated in the observation test. All observers read the phantom radiographs on a transillumination image viewer with room lights off. The detectability was defined as the shortest length of the cylinders of which border the observers could recognize from the background, and was recorded using the number of columns. The detectability was calculated as the average of 10 readings for each observer, and plotted for different phantom diameter. The unweighted pair-group method using arithmetic averages (UPGMA) was adopted for clustering. The observers were clustered into two groups: one group selected objects with a demarcation from the vicinity, and the other group searched for the objects with their eyes constrained. This study showed a usefulness of the cluster method to select personnel with the similar perceptual predisposition when a C-D phantom was used in image quality control

  20. A quantum secure direct communication protocol based on a five-particle cluster state and classical XOR operation

    International Nuclear Information System (INIS)

    Li Jian; Song Danjie; Guo Xiaojing; Jing Bo

    2012-01-01

    In order to transmit secure messages, a quantum secure direct communication protocol based on a five-particle cluster state and classical XOR operation is presented. The five-particle cluster state is used to detect eavesdroppers, and the classical XOR operation serving as a one-time-pad is used to ensure the security of the protocol. In the security analysis, the entropy theory method is introduced, and three detection strategies are compared quantitatively by using the constraint between the information that the eavesdroppers can obtain and the interference introduced. If the eavesdroppers intend to obtain all the information, the detection rate of the original ping-pong protocol is 50%; the second protocol, using two particles of the Einstein-Podolsky-Rosen pair as detection particles, is also 50%; while the presented protocol is 89%. Finally, the security of the proposed protocol is discussed, and the analysis results indicate that the protocol in this paper is more secure than the other two. (authors)

  1. Unbiased methods for removing systematics from galaxy clustering measurements

    Science.gov (United States)

    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.

  2. A Trajectory Regression Clustering Technique Combining a Novel Fuzzy C-Means Clustering Algorithm with the Least Squares Method

    Directory of Open Access Journals (Sweden)

    Xiangbing Zhou

    2018-04-01

    Full Text Available Rapidly growing GPS (Global Positioning System trajectories hide much valuable information, such as city road planning, urban travel demand, and population migration. In order to mine the hidden information and to capture better clustering results, a trajectory regression clustering method (an unsupervised trajectory clustering method is proposed to reduce local information loss of the trajectory and to avoid getting stuck in the local optimum. Using this method, we first define our new concept of trajectory clustering and construct a novel partitioning (angle-based partitioning method of line segments; second, the Lagrange-based method and Hausdorff-based K-means++ are integrated in fuzzy C-means (FCM clustering, which are used to maintain the stability and the robustness of the clustering process; finally, least squares regression model is employed to achieve regression clustering of the trajectory. In our experiment, the performance and effectiveness of our method is validated against real-world taxi GPS data. When comparing our clustering algorithm with the partition-based clustering algorithms (K-means, K-median, and FCM, our experimental results demonstrate that the presented method is more effective and generates a more reasonable trajectory.

  3. On the factorization method in quantum mechanics

    OpenAIRE

    Rosas-Ortiz, J. Oscar

    1998-01-01

    New exactly solvable problems have already been studied by using a modification of the factorization method introduced by Mielnik. We review this method and its connection with the traditional factorization method. The survey includes the discussion on a generalization of the factorization energies used in the traditional Infeld and Hull method.

  4. Electron localization in water clusters

    International Nuclear Information System (INIS)

    Landman, U.; Barnett, R.N.; Cleveland, C.L.; Jortner, J.

    1987-01-01

    Electron attachment to water clusters was explored by the quantum path integral molecular dynamics method, demonstrating that the energetically favored localization mode involves a surface state of the excess electron, rather than the precursor of the hydrated electron. The cluster size dependence, the energetics and the charge distribution of these novel electron-cluster surface states are explored. 20 refs., 2 figs., 1 tab

  5. Functional methods and mappings of dissipative quantum systems

    International Nuclear Information System (INIS)

    Baur, H.

    2006-01-01

    In the first part of this work we extract the algebraic structure behind the method of the influence functional in the context of dissipative quantum mechanics. Special emphasis was put on the transition from a quantum mechanical description to a classical one, since it allows a deeper understanding of the measurement-process. This is tightly connected with the transition from a microscopic to a macroscopic world where the former one is described by the rules of quantum mechanics whereas the latter follows the rules of classical mechanics. In addition we show how the results of the influence functional method can be interpreted as a stochastical process, which in turn allows an easy comparison with the well known time development of a quantum mechanical system by use of the Schroedinger equation. In the following we examine the tight-binding approximation of models of which their hamiltionian shows discrete eigenstates in position space and where transitions between those states are suppressed so that propagation either is described by tunneling or by thermal activation. In the framework of dissipative quantum mechanics this leads to a tremendous simplification of the effective description of the system since instead of looking at the full history of all paths in the path integral description, we only have to look at all possible jump times and the possible corresponding set of weights for the jump direction, which is much easier to handle both analytically and numerically. In addition we deal with the mapping and the connection of dissipative quantum mechanical models with ones in quantum field theory and in particular models in statistical field theory. As an example we mention conformal invariance in two dimensions which always becomes relevant if a statistical system only has local interaction and is invariant under scaling. (orig.)

  6. Theoretical physics 7 quantum mechanics : methods and applications

    CERN Document Server

    Nolting, Wolfgang

    2017-01-01

    This textbook offers a clear and comprehensive introduction to methods and applications in quantum mechanics, one of the core components of undergraduate physics courses. It follows on naturally from the previous volumes in this series, thus developing the understanding of quantized states further on. The first part of the book introduces the quantum theory of angular momentum and approximation methods. More complex themes are covered in the second part of the book, which describes multiple particle systems and scattering theory. Ideally suited to undergraduate students with some grounding in the basics of quantum mechanics, the book is enhanced throughout with learning features such as boxed inserts and chapter summaries, with key mathematical derivations highlighted to aid understanding. The text is supported by numerous worked examples and end of chapter problem sets.  About the Theoretical Physics series Translated from the renowned and highly successful German editions, the eight volumes of this seri...

  7. Mathematical methods of many-body quantum field theory

    CERN Document Server

    Lehmann, Detlef

    2004-01-01

    Mathematical Methods of Many-Body Quantum Field Theory offers a comprehensive, mathematically rigorous treatment of many-body physics. It develops the mathematical tools for describing quantum many-body systems and applies them to the many-electron system. These tools include the formalism of second quantization, field theoretical perturbation theory, functional integral methods, bosonic and fermionic, and estimation and summation techniques for Feynman diagrams. Among the physical effects discussed in this context are BCS superconductivity, s-wave and higher l-wave, and the fractional quantum Hall effect. While the presentation is mathematically rigorous, the author does not focus solely on precise definitions and proofs, but also shows how to actually perform the computations.Presenting many recent advances and clarifying difficult concepts, this book provides the background, results, and detail needed to further explore the issue of when the standard approximation schemes in this field actually work and wh...

  8. A Comparison of Methods for Player Clustering via Behavioral Telemetry

    DEFF Research Database (Denmark)

    Drachen, Anders; Thurau, C.; Sifa, R.

    2013-01-01

    patterns in the behavioral data, and developing profiles that are actionable to game developers. There are numerous methods for unsupervised clustering of user behavior, e.g. k-means/c-means, Nonnegative Matrix Factorization, or Principal Component Analysis. Although all yield behavior categorizations......, interpretation of the resulting categories in terms of actual play behavior can be difficult if not impossible. In this paper, a range of unsupervised techniques are applied together with Archetypal Analysis to develop behavioral clusters from playtime data of 70,014 World of Warcraft players, covering a five......The analysis of user behavior in digital games has been aided by the introduction of user telemetry in game development, which provides unprecedented access to quantitative data on user behavior from the installed game clients of the entire population of players. Player behavior telemetry datasets...

  9. An orientation analysis method for protein immobilized on quantum dot particles

    Energy Technology Data Exchange (ETDEWEB)

    Aoyagi, Satoka, E-mail: aoyagi@life.shimane-u.ac.jp [Faculty of Life and Environmental Science, Shimane University, 1060 Matsue-shi, Shimane 690-8504 (Japan); Inoue, Masae [Toyota Central R and D Labs., Inc., Nagakute, Aichi 480-1192 (Japan)

    2009-11-30

    The evaluation of orientation of biomolecules immobilized on nanodevices is crucial for the development of high performance devices. Such analysis requires ultra high sensitivity so as to be able to detect less than one molecular layer on a device. Time-of-flight secondary ion mass spectrometry (TOF-SIMS) has sufficient sensitivity to evaluate the uppermost surface structure of a single molecular layer. The objective of this study is to develop an orientation analysis method for proteins immobilized on nanomaterials such as quantum dot particles, and to evaluate the orientation of streptavidin immobilized on quantum dot particles by means of TOF-SIMS. In order to detect fragment ions specific to the protein surface, a monoatomic primary ion source (Ga{sup +}) and a cluster ion source (Au{sub 3}{sup +}) were employed. Streptavidin-immobilized quantum dot particles were immobilized on aminosilanized ITO glass plates at amino groups by covalent bonding. The reference samples streptavidin directly immobilized on ITO plates were also prepared. All samples were dried with a freeze dryer before TOF-SIMS measurement. The positive secondary ion spectra of each sample were obtained using TOF-SIMS with Ga{sup +} and Au{sub 3}{sup +}, respectively, and then they were compared so as to characterize each sample and detect the surface structure of the streptavidin immobilized with the biotin-immobilized quantum dots. The chemical structures of the upper surface of the streptavidin molecules immobilized on the quantum dot particles were evaluated with TOF-SIMS spectra analysis. The indicated surface side of the streptavidin molecules immobilized on the quantum dots includes the biotin binding site.

  10. Cluster monte carlo method for nuclear criticality safety calculation

    International Nuclear Information System (INIS)

    Pei Lucheng

    1984-01-01

    One of the most important applications of the Monte Carlo method is the calculation of the nuclear criticality safety. The fair source game problem was presented at almost the same time as the Monte Carlo method was applied to calculating the nuclear criticality safety. The source iteration cost may be reduced as much as possible or no need for any source iteration. This kind of problems all belongs to the fair source game prolems, among which, the optimal source game is without any source iteration. Although the single neutron Monte Carlo method solved the problem without the source iteration, there is still quite an apparent shortcoming in it, that is, it solves the problem without the source iteration only in the asymptotic sense. In this work, a new Monte Carlo method called the cluster Monte Carlo method is given to solve the problem further

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

    Science.gov (United States)

    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.

  12. Advances in computational methods for Quantum Field Theory calculations

    NARCIS (Netherlands)

    Ruijl, B.J.G.

    2017-01-01

    In this work we describe three methods to improve the performance of Quantum Field Theory calculations. First, we simplify large expressions to speed up numerical integrations. Second, we design Forcer, a program for the reduction of four-loop massless propagator integrals. Third, we extend the R*

  13. Linear-scaling quantum mechanical methods for excited states.

    Science.gov (United States)

    Yam, ChiYung; Zhang, Qing; Wang, Fan; Chen, GuanHua

    2012-05-21

    The poor scaling of many existing quantum mechanical methods with respect to the system size hinders their applications to large systems. In this tutorial review, we focus on latest research on linear-scaling or O(N) quantum mechanical methods for excited states. Based on the locality of quantum mechanical systems, O(N) quantum mechanical methods for excited states are comprised of two categories, the time-domain and frequency-domain methods. The former solves the dynamics of the electronic systems in real time while the latter involves direct evaluation of electronic response in the frequency-domain. The localized density matrix (LDM) method is the first and most mature linear-scaling quantum mechanical method for excited states. It has been implemented in time- and frequency-domains. The O(N) time-domain methods also include the approach that solves the time-dependent Kohn-Sham (TDKS) equation using the non-orthogonal localized molecular orbitals (NOLMOs). Besides the frequency-domain LDM method, other O(N) frequency-domain methods have been proposed and implemented at the first-principles level. Except one-dimensional or quasi-one-dimensional systems, the O(N) frequency-domain methods are often not applicable to resonant responses because of the convergence problem. For linear response, the most efficient O(N) first-principles method is found to be the LDM method with Chebyshev expansion for time integration. For off-resonant response (including nonlinear properties) at a specific frequency, the frequency-domain methods with iterative solvers are quite efficient and thus practical. For nonlinear response, both on-resonance and off-resonance, the time-domain methods can be used, however, as the time-domain first-principles methods are quite expensive, time-domain O(N) semi-empirical methods are often the practical choice. Compared to the O(N) frequency-domain methods, the O(N) time-domain methods for excited states are much more mature and numerically stable, and

  14. Algebraic methods in statistical mechanics and quantum field theory

    CERN Document Server

    Emch, Dr Gérard G

    2009-01-01

    This systematic algebraic approach concerns problems involving a large number of degrees of freedom. It extends the traditional formalism of quantum mechanics, and it eliminates conceptual and mathematical difficulties common to the development of statistical mechanics and quantum field theory. Further, the approach is linked to research in applied and pure mathematics, offering a reflection of the interplay between formulation of physical motivations and self-contained descriptions of the mathematical methods.The four-part treatment begins with a survey of algebraic approaches to certain phys

  15. Central limit theorems for large graphs: Method of quantum decomposition

    International Nuclear Information System (INIS)

    Hashimoto, Yukihiro; Hora, Akihito; Obata, Nobuaki

    2003-01-01

    A new method is proposed for investigating spectral distribution of the combinatorial Laplacian (adjacency matrix) of a large regular graph on the basis of quantum decomposition and quantum central limit theorem. General results are proved for Cayley graphs of discrete groups and for distance-regular graphs. The Coxeter groups and the Johnson graphs are discussed in detail by way of illustration. In particular, the limit distributions obtained from the Johnson graphs are characterized by the Meixner polynomials which form a one-parameter deformation of the Laguerre polynomials

  16. Use of ab initio quantum chemical methods in battery technology

    Energy Technology Data Exchange (ETDEWEB)

    Deiss, E [Paul Scherrer Inst. (PSI), Villigen (Switzerland)

    1997-06-01

    Ab initio quantum chemistry can nowadays predict physical and chemical properties of molecules and solids. An attempt should be made to use this tool more widely for predicting technologically favourable materials. To demonstrate the use of ab initio quantum chemistry in battery technology, the theoretical energy density (energy per volume of active electrode material) and specific energy (energy per mass of active electrode material) of a rechargeable lithium-ion battery consisting of a graphite electrode and a nickel oxide electrode has been calculated with this method. (author) 1 fig., 1 tab., 7 refs.

  17. Study of CP(N-1) theta-vacua by cluster simulation of SU(N) quantum spin ladders.

    Science.gov (United States)

    Beard, B B; Pepe, M; Riederer, S; Wiese, U-J

    2005-01-14

    D-theory provides an alternative lattice regularization of the 2D CP(N-1) quantum field theory in which continuous classical fields emerge from the dimensional reduction of discrete SU(N) quantum spins. Spin ladders consisting of n transversely coupled spin chains lead to a CP(N-1) model with a vacuum angle theta=npi. In D-theory no sign problem arises and an efficient cluster algorithm is used to investigate theta-vacuum effects. At theta=pi there is a first order phase transition with spontaneous breaking of charge conjugation symmetry for CP(N-1) models with N>2.

  18. Superalgebras, their quantum deformations and the induced representation method

    International Nuclear Information System (INIS)

    Nguyen Anh Ky.

    1996-08-01

    In this paper some introductory concepts and basic definitions of the Lie superalgebras and their quantum deformations are exposed. Especially the induced representation methods in both cases are described. Up to now, based on the Kac representation theory we have succeeded in constructing representations of several higher rank superalgebras. When representations of quantum superalgebras are concerned, we develop a method which can be applied not only to the one-parametric quantum deformations but also to the multi-parametric ones. Here, being illustrations of the above-mentioned methods, the superalgebra gl(2/1) and its (one-parametric) quantum deformation U q [gl(2/1)] are considered as their finite-dimensional representations are investigated in detail and constructed explicitly. Also, it is shown that the finite-dimensional representations obtained constitute classes of all irreducible (typical and non-typical) finite-dimensional representations of gl(2/1) and U q [gl(2/1)]. Some of the detailed results may be simple but they are given for the first time. (author). 64 refs

  19. Atomic interaction with quantum fluid clusters: cross-jet deflection of 3He- and 4He-clusters

    International Nuclear Information System (INIS)

    Gspann, J.; Vollmar, H.

    1977-01-01

    The authors have studied earlier the velocity dependence of the total scattering of Cs atomic beams by 4 He-cluster beams, in comparison with corresponding experiments with N 2 - and Ne-cluster beams. Only with the 4 He-cluster beams a deficiency in the effective total scattering compared to the expected behaviour has been observed which was largest near 200 m/s of relative velocity. However, it is difficult to estimate, and therefore still a matter of investigation, to which extent this effect could be attributed to the presence of a small amount of uncondensed helium atoms in the cluster beam. In this paper a first account is given on an experimental study of the drag coefficients in free molecular flow of helium clusters of either isotope. The drag coefficients describe the respective efficiencies of linear momentum transfer onto the clusters and are found to be appreciably lower for helium than for nitrogen clusters which is ascribed to the fluidity of the helium clusters. (Auth.)

  20. Introduction to quantum calculation methods in high resolution NMR

    International Nuclear Information System (INIS)

    Goldman, M.

    1996-01-01

    New techniques as for instance the polarization transfer, the coherence with several quanta and the double Fourier transformation have appeared fifteen years ago. These techniques constitute a considerable advance in NMR. Indeed, they allow to study more complex molecules than it was before possible. But with these advances, the classical description of the NMR is not enough to understand precisely the physical phenomena induced by these methods. It is then necessary to resort to quantum calculation methods. The aim of this work is to present these calculation methods. After some recalls of quantum mechanics, the author describes the NMR with the density matrix, reviews the main methods of double Fourier transformation and then gives the principle of the relaxation times calculation. (O.M.)

  1. Multifunctional fluorescent iron quantum clusters for non-invasive radiofrequency ablationof cancer cells.

    Science.gov (United States)

    Jose, Akhila; Surendran, Mrudula; Fazal, Sajid; Prasanth, Bindhu-Paul; Menon, Deepthy

    2018-05-01

    This work reports the potential of iron quantum clusters (FeQCs) as a hyperthermia agent for cancer, by testing its in-vitro response to shortwave (MHz range), radiofrequency (RF) waves non-invasively. Stable, fluorescent FeQCs of size ∼1 nm prepared by facile aqueous chemistry from endogenous protein haemoglobin were found to give a high thermal response, with a ΔT ∼50 °C at concentrationsas low as165 μg/mL. The as-prepared nanoclusters purified by lyophilization as well as dialysis showed a concentration, power and time-dependent RF response, with the lyophilized FeQCs exhibiting pronounced heating effects. FeQCs were found to be cytocompatible to NIH-3T3 fibroblast and 4T1 cancer cells treated at concentrations upto 1000 μg/mL for 24 h. Upon incubation with FeQCs and exposure to RF waves, significant cancer cell death was observed which proves its therapeutic ability. The fluorescent ability of the clusters could additionally be utilized for imaging cancer cells upon excitation at ∼450 nm. Further, to demonstrate the feasibility of imparting additional functionality such as drug/biomolecule/dye loading to FeQCs, they were self assembled with cationic polymers to form nanoparticles. Self assembly did not alter the RF heating potential of FeQCs and additionally enhanced its fluorescence. The multifunctional fluorescent FeQCs therefore show good promise as a novel therapeutic agent for RF hyperthermia and drug loading. Copyright © 2018 Elsevier B.V. All rights reserved.

  2. Geometric methods in multiparticle quantum systems

    International Nuclear Information System (INIS)

    Simon, B.

    1977-01-01

    Technically simple proofs are given of the HVZ theorem on the bottom of the essential spectrum of multiparticle systems and of Combes' result on completeness below the lowest three body threshold. The first proof is a variant of a proof of Enss and a decendent of Zhislin's original proof. Finally, we apply our methods to the bound state spectrum. (orig.) [de

  3. Quantum magnetism

    CERN Document Server

    Richter, Johannes; Farnell, Damian; Bishop, Raymod

    2004-01-01

    The investigation of magnetic systems where quantum effects play a dominant role has become a very active branch of solid-state-physics research in its own right. The first three chapters of the "Quantum Magnetism" survey conceptual problems and provide insights into the classes of systems considered, namely one-dimensional, two-dimensional and molecular magnets. The following chapters introduce the methods used in the field of quantum magnetism, including spin wave analysis, exact diagonalization, quantum field theory, coupled cluster methods and the Bethe ansatz. The book closes with a chapter on quantum phase transitions and a contribution that puts the wealth of phenomena into the context of experimental solid-state physics. Closing a gap in the literature, this volume is intended both as an introductory text at postgraduate level and as a modern, comprehensive reference for researchers in the field.

  4. Method of removing crud deposited on fuel element clusters

    International Nuclear Information System (INIS)

    Yokota, Tokunobu; Yashima, Akira; Tajima, Jun-ichiro.

    1982-01-01

    Purpose: To enable easy elimination of claddings deposited on the surface of fuel element. Method: An operator manipulates a pole from above a platform, engages the longitudinal flange of the cover to the opening at the upper end of a channel box and starts up a suction pump. The suction amount of the pump is set such that water flow becomes within the channel box at greater flow rate than the operational flow rate in the channel box of the fuel element clusters during reactor operation. This enables to remove crud deposited on the surface of individual fuel elements with ease and rapidly without detaching the channel box. (Moriyama, K.)

  5. Scattering theory in quantum mechanics. Physical principles and mathematical methods

    International Nuclear Information System (INIS)

    Amrein, W.O.; Jauch, J.M.; Sinha, K.B.

    1977-01-01

    A contemporary approach is given to the classical topics of physics. The purpose is to explain the basic physical concepts of quantum scattering theory, to develop the necessary mathematical tools for their description, to display the interrelation between the three methods (the Schroedinger equation solutions, stationary scattering theory, and time dependence) to derive the properties of various quantities of physical interest with mathematically rigorous methods

  6. New numerical methods for quantum field theories on the continuum

    Energy Technology Data Exchange (ETDEWEB)

    Emirdag, P.; Easter, R.; Guralnik, G.S.; Hahn, S.C

    2000-03-01

    The Source Galerkin Method is a new numerical technique that is being developed to solve Quantum Field Theories on the continuum. It is not based on Monte Carlo techniques and has a measure to evaluate relative errors. It promises to increase the accuracy and speed of calculations, and takes full advantage of symmetries of the theory. The application of this method to the non-linear {sigma} model is outlined.

  7. Determining wood chip size: image analysis and clustering methods

    Directory of Open Access Journals (Sweden)

    Paolo Febbi

    2013-09-01

    Full Text Available One of the standard methods for the determination of the size distribution of wood chips is the oscillating screen method (EN 15149- 1:2010. Recent literature demonstrated how image analysis could return highly accurate measure of the dimensions defined for each individual particle, and could promote a new method depending on the geometrical shape to determine the chip size in a more accurate way. A sample of wood chips (8 litres was sieved through horizontally oscillating sieves, using five different screen hole diameters (3.15, 8, 16, 45, 63 mm; the wood chips were sorted in decreasing size classes and the mass of all fractions was used to determine the size distribution of the particles. Since the chip shape and size influence the sieving results, Wang’s theory, which concerns the geometric forms, was considered. A cluster analysis on the shape descriptors (Fourier descriptors and size descriptors (area, perimeter, Feret diameters, eccentricity was applied to observe the chips distribution. The UPGMA algorithm was applied on Euclidean distance. The obtained dendrogram shows a group separation according with the original three sieving fractions. A comparison has been made between the traditional sieve and clustering results. This preliminary result shows how the image analysis-based method has a high potential for the characterization of wood chip size distribution and could be further investigated. Moreover, this method could be implemented in an online detection machine for chips size characterization. An improvement of the results is expected by using supervised multivariate methods that utilize known class memberships. The main objective of the future activities will be to shift the analysis from a 2-dimensional method to a 3- dimensional acquisition process.

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

    Science.gov (United States)

    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.

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

    Science.gov (United States)

    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

  10. Synthesis of Ternary Quantum Logic Circuits by Decomposition

    OpenAIRE

    Khan, Faisal Shah; Perkowski, Marek

    2005-01-01

    Recent research in multi-valued logic for quantum computing has shown practical advantages for scaling up a quantum computer. Multivalued quantum systems have also been used in the framework of quantum cryptography, and the concept of a qudit cluster state has been proposed by generalizing the qubit cluster state. An evolutionary algorithm based synthesizer for ternary quantum circuits has recently been presented, as well as a synthesis method based on matrix factorization.In this paper, a re...

  11. The multi-scattering-Xα method for analysis of the electronic structure of atomic clusters

    International Nuclear Information System (INIS)

    Bahurmuz, A.A.; Woo, C.H.

    1984-12-01

    A computer program, MSXALPHA, has been developed to carry out a quantum-mechanical analysis of the electronic structure of molecules and atomic clusters using the Multi-Scattering-Xα (MSXα) method. The MSXALPHA program is based on a code obtained from the University of Alberta; several improvements and new features were incorporated to increase generality and efficiency. The major ones are: (1) minimization of core memory usage, (2) reduction of execution time, (3) introduction of a dynamic core allocation scheme for a large number of arrays, (4) incorporation of an atomic program to generate numerical orbitals used to construct the initial molecular potential, and (5) inclusion of a routine to evaluate total energy. This report is divided into three parts. The first discusses the theory of the MSXα method. The second gives a detailed description of the program, MSXALPHA. The third discusses the results of calculations carried out for the methane molecule (CH 4 ) and a four-atom zirconium cluster (Zr 4 )

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

    Science.gov (United States)

    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.

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

    International Nuclear Information System (INIS)

    Mineo, H.; Chao, Sheng D.

    2012-01-01

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

  14. Simple method to calculate percolation, Ising and Potts clusters

    International Nuclear Information System (INIS)

    Tsallis, C.

    1981-01-01

    A procedure ('break-collapse method') is introduced which considerably simplifies the calculation of two - or multirooted clusters like those commonly appearing in real space renormalization group (RG) treatments of bond-percolation, and pure and random Ising and Potts problems. The method is illustrated through two applications for the q-state Potts ferromagnet. The first of them concerns a RG calculation of the critical exponent ν for the isotropic square lattice: numerical consistence is obtained (particularly for q→0) with den Nijs conjecture. The second application is a compact reformulation of the standard star-triangle and duality transformations which provide the exact critical temperature for the anisotropic triangular and honeycomb lattices. (Author) [pt

  15. Expanding Comparative Literature into Comparative Sciences Clusters with Neutrosophy and Quad-stage Method

    Directory of Open Access Journals (Sweden)

    Fu Yuhua

    2016-08-01

    Full Text Available By using Neutrosophy and Quad-stage Method, the expansions of comparative literature include: comparative social sciences clusters, comparative natural sciences clusters, comparative interdisciplinary sciences clusters, and so on. Among them, comparative social sciences clusters include: comparative literature, comparative history, comparative philosophy, and so on; comparative natural sciences clusters include: comparative mathematics, comparative physics, comparative chemistry, comparative medicine, comparative biology, and so on.

  16. Quantum dynamics of small H2 and D2 clusters in the large cage of structure II clathrate hydrate: Energetics, occupancy, and vibrationally averaged cluster structures

    Science.gov (United States)

    Sebastianelli, Francesco; Xu, Minzhong; Bačić, Zlatko

    2008-12-01

    We report diffusion Monte Carlo (DMC) calculations of the quantum translation-rotation (T-R) dynamics of one to five para-H2 (p-H2) and ortho-D2 (o-D2) molecules inside the large hexakaidecahedral (51264) cage of the structure II clathrate hydrate, which was taken to be rigid. These calculations provide a quantitative description of the size evolution of the ground-state properties, energetics, and the vibrationally averaged geometries, of small (p-H2)n and (o-D2)n clusters, n=1-5, in nanoconfinement. The zero-point energy (ZPE) of the T-R motions rises steeply with the cluster size, reaching 74% of the potential well depth for the caged (p-H2)4. At low temperatures, the rapid increase of the cluster ZPE as a function of n is the main factor that limits the occupancy of the large cage to at most four H2 or D2 molecules, in agreement with experiments. Our DMC results concerning the vibrationally averaged spatial distribution of four D2 molecules, their mean distance from the cage center, the D2-D2 separation, and the specific orientation and localization of the tetrahedral (D2)4 cluster relative to the framework of the large cage, agree very well with the low-temperature neutron diffraction experiments involving the large cage with the quadruple D2 occupancy.

  17. bcl::Cluster : A method for clustering biological molecules coupled with visualization in the Pymol Molecular Graphics System.

    Science.gov (United States)

    Alexander, Nathan; Woetzel, Nils; Meiler, Jens

    2011-02-01

    Clustering algorithms are used as data analysis tools in a wide variety of applications in Biology. Clustering has become especially important in protein structure prediction and virtual high throughput screening methods. In protein structure prediction, clustering is used to structure the conformational space of thousands of protein models. In virtual high throughput screening, databases with millions of drug-like molecules are organized by structural similarity, e.g. common scaffolds. The tree-like dendrogram structure obtained from hierarchical clustering can provide a qualitative overview of the results, which is important for focusing detailed analysis. However, in practice it is difficult to relate specific components of the dendrogram directly back to the objects of which it is comprised and to display all desired information within the two dimensions of the dendrogram. The current work presents a hierarchical agglomerative clustering method termed bcl::Cluster. bcl::Cluster utilizes the Pymol Molecular Graphics System to graphically depict dendrograms in three dimensions. This allows simultaneous display of relevant biological molecules as well as additional information about the clusters and the members comprising them.

  18. Quantum method of the inverse scattering problem. Pt. 1

    International Nuclear Information System (INIS)

    Sklyamin, E.K.; Takhtadzhyan, L.A.; Faddeev, L.D.

    1978-12-01

    In this work the authors use a formulation for the method of the inverse scattering problem for quantum-mechanical models of the field theory, that can be found in a quantization of these fully integrable systems. As the most important example serves the system (sinγ) 2 with the movement equation: γtt -γxx + m 2 /β sinβγ = 0 that is known under the specification Sine-Gordon-equation. (orig.) [de

  19. Lieb-Liniger-like model of quantum solvation in CO-{sup 4}He{sub N} clusters

    Energy Technology Data Exchange (ETDEWEB)

    Farrelly, D. [Departamento de Matemáticas y Computación, Universidad de La Rioja, 26006 Logroño (Spain); Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322-0300 (United States); Iñarrea, M.; Salas, J. P. [Área de Física Aplicada, Universidad de La Rioja, 26006 Logroño (Spain); Lanchares, V. [Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322-0300 (United States)

    2016-05-28

    Small {sup 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 {sup 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 {sup 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 {sup 4}He atoms is varied. Substantial solvent decoupling is observed for as few as N = 5 {sup 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 {sup 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 {sup 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

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

    Science.gov (United States)

    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.

  1. The Local Maximum Clustering Method and Its Application in Microarray Gene Expression Data Analysis

    Directory of Open Access Journals (Sweden)

    Chen Yidong

    2004-01-01

    Full Text Available An unsupervised data clustering method, called the local maximum clustering (LMC method, is proposed for identifying clusters in experiment data sets based on research interest. A magnitude property is defined according to research purposes, and data sets are clustered around each local maximum of the magnitude property. By properly defining a magnitude property, this method can overcome many difficulties in microarray data clustering such as reduced projection in similarities, noises, and arbitrary gene distribution. To critically evaluate the performance of this clustering method in comparison with other methods, we designed three model data sets with known cluster distributions and applied the LMC method as well as the hierarchic clustering method, the -mean clustering method, and the self-organized map method to these model data sets. The results show that the LMC method produces the most accurate clustering results. As an example of application, we applied the method to cluster the leukemia samples reported in the microarray study of Golub et al. (1999.

  2. Vapor-liquid-solid mechanisms: Challenges for nanosized quantum cluster/dot/wire materials

    Science.gov (United States)

    Cheyssac, P.; Sacilotti, M.; Patriarche, G.

    2006-08-01

    The growth mechanism model of a nanoscaled material is a critical step that has to be refined for a better understanding of a nanostructure's dot/wire fabrication. To do so, the growth mechanism will be discussed in this paper and the influence of the size of the metallic nanocluster starting point, referred to later as "size effect," will be studied. Among many of the so-called size effects, a tremendous decrease of the melting point of the metallic nanocluster changes the physical properties as well as the physical/mechanical interactions inside the growing structure composed of a metallic dot on top of a column. The thermodynamic size effect is related to the bending or curvature of chains of atoms, giving rise to the weakening of bonds between them; this size or curvature effect is described and approached to crystal nanodot/wire growth. We will describe this effect as that of a "cooking machine" when the number of atoms decreases from ˜1023at./cm3 for a bulk material to a few tens of them in a 1-2nm diameter sphere. The decrease of the number of atoms in a metallic cluster from such an enormous quantity is accompanied by a lowering of the melting temperature that extends from 200 up to 1000K, depending on the metallic material and its size under study. In this respect, the vapor-liquid-solid (VLS) model, which is the most utilized growth mechanism for quantum nanowires and nanodots, is critically exposed to size or curvature effects (CEs). More precisely, interactions in the vicinity of the growth regions should be reexamined. Some results illustrating the growth of micrometer-/nanometer-sized materials are presented in order to corroborate the CE/VLS models utilized by many research groups in today's nanosciences world. Examples of metallic clusters and semiconducting wires will be presented. The results and comments presented in this paper can be seen as a challenge to be overcome. From them, we expect that in a near future an improved model can be exposed

  3. A model-based clustering method to detect infectious disease transmission outbreaks from sequence variation.

    Directory of Open Access Journals (Sweden)

    Rosemary M McCloskey

    2017-11-01

    Full Text Available Clustering infections by genetic similarity is a popular technique for identifying potential outbreaks of infectious disease, in part because sequences are now routinely collected for clinical management of many infections. A diverse number of nonparametric clustering methods have been developed for this purpose. These methods are generally intuitive, rapid to compute, and readily scale with large data sets. However, we have found that nonparametric clustering methods can be biased towards identifying clusters of diagnosis-where individuals are sampled sooner post-infection-rather than the clusters of rapid transmission that are meant to be potential foci for public health efforts. We develop a fundamentally new approach to genetic clustering based on fitting a Markov-modulated Poisson process (MMPP, which represents the evolution of transmission rates along the tree relating different infections. We evaluated this model-based method alongside five nonparametric clustering methods using both simulated and actual HIV sequence data sets. For simulated clusters of rapid transmission, the MMPP clustering method obtained higher mean sensitivity (85% and specificity (91% than the nonparametric methods. When we applied these clustering methods to published sequences from a study of HIV-1 genetic clusters in Seattle, USA, we found that the MMPP method categorized about half (46% as many individuals to clusters compared to the other methods. Furthermore, the mean internal branch lengths that approximate transmission rates were significantly shorter in clusters extracted using MMPP, but not by other methods. We determined that the computing time for the MMPP method scaled linearly with the size of trees, requiring about 30 seconds for a tree of 1,000 tips and about 20 minutes for 50,000 tips on a single computer. This new approach to genetic clustering has significant implications for the application of pathogen sequence analysis to public health, where

  4. A comparison of heuristic and model-based clustering methods for dietary pattern analysis.

    Science.gov (United States)

    Greve, Benjamin; Pigeot, Iris; Huybrechts, Inge; Pala, Valeria; Börnhorst, Claudia

    2016-02-01

    Cluster analysis is widely applied to identify dietary patterns. A new method based on Gaussian mixture models (GMM) seems to be more flexible compared with the commonly applied k-means and Ward's method. In the present paper, these clustering approaches are compared to find the most appropriate one for clustering dietary data. The clustering methods were applied to simulated data sets with different cluster structures to compare their performance knowing the true cluster membership of observations. Furthermore, the three methods were applied to FFQ data assessed in 1791 children participating in the IDEFICS (Identification and Prevention of Dietary- and Lifestyle-Induced Health Effects in Children and Infants) Study to explore their performance in practice. The GMM outperformed the other methods in the simulation study in 72 % up to 100 % of cases, depending on the simulated cluster structure. Comparing the computationally less complex k-means and Ward's methods, the performance of k-means was better in 64-100 % of cases. Applied to real data, all methods identified three similar dietary patterns which may be roughly characterized as a 'non-processed' cluster with a high consumption of fruits, vegetables and wholemeal bread, a 'balanced' cluster with only slight preferences of single foods and a 'junk food' cluster. The simulation study suggests that clustering via GMM should be preferred due to its higher flexibility regarding cluster volume, shape and orientation. The k-means seems to be a good alternative, being easier to use while giving similar results when applied to real data.

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

    Science.gov (United States)

    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.

  6. The Views of Turkish Pre-Service Teachers about Effectiveness of Cluster Method as a Teaching Writing Method

    Science.gov (United States)

    Kitis, Emine; Türkel, Ali

    2017-01-01

    The aim of this study is to find out Turkish pre-service teachers' views on effectiveness of cluster method as a writing teaching method. The Cluster Method can be defined as a connotative creative writing method. The way the method works is that the person who brainstorms on connotations of a word or a concept in abscence of any kind of…

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

    International Nuclear Information System (INIS)

    Gelman, David; Schwartz, Steven D.

    2010-01-01

    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.

  8. Short-Term Wind Power Forecasting Based on Clustering Pre-Calculated CFD Method

    Directory of Open Access Journals (Sweden)

    Yimei Wang

    2018-04-01

    Full Text Available To meet the increasing wind power forecasting (WPF demands of newly built wind farms without historical data, physical WPF methods are widely used. The computational fluid dynamics (CFD pre-calculated flow fields (CPFF-based WPF is a promising physical approach, which can balance well the competing demands of computational efficiency and accuracy. To enhance its adaptability for wind farms in complex terrain, a WPF method combining wind turbine clustering with CPFF is first proposed where the wind turbines in the wind farm are clustered and a forecasting is undertaken for each cluster. K-means, hierarchical agglomerative and spectral analysis methods are used to establish the wind turbine clustering models. The Silhouette Coefficient, Calinski-Harabaz index and within-between index are proposed as criteria to evaluate the effectiveness of the established clustering models. Based on different clustering methods and schemes, various clustering databases are built for clustering pre-calculated CFD (CPCC-based short-term WPF. For the wind farm case studied, clustering evaluation criteria show that hierarchical agglomerative clustering has reasonable results, spectral clustering is better and K-means gives the best performance. The WPF results produced by different clustering databases also prove the effectiveness of the three evaluation criteria in turn. The newly developed CPCC model has a much higher WPF accuracy than the CPFF model without using clustering techniques, both on temporal and spatial scales. The research provides supports for both the development and improvement of short-term physical WPF systems.

  9. Analytic continuation of quantum Monte Carlo data. Stochastic sampling method

    Energy Technology Data Exchange (ETDEWEB)

    Ghanem, Khaldoon; Koch, Erik [Institute for Advanced Simulation, Forschungszentrum Juelich, 52425 Juelich (Germany)

    2016-07-01

    We apply Bayesian inference to the analytic continuation of quantum Monte Carlo (QMC) data from the imaginary axis to the real axis. Demanding a proper functional Bayesian formulation of any analytic continuation method leads naturally to the stochastic sampling method (StochS) as the Bayesian method with the simplest prior, while it excludes the maximum entropy method and Tikhonov regularization. We present a new efficient algorithm for performing StochS that reduces computational times by orders of magnitude in comparison to earlier StochS methods. We apply the new algorithm to a wide variety of typical test cases: spectral functions and susceptibilities from DMFT and lattice QMC calculations. Results show that StochS performs well and is able to resolve sharp features in the spectrum.

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

    Science.gov (United States)

    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

  11. Br2(X) microsolvation in helium clusters: effect of the interaction on the quantum solvent density distribution.

    Science.gov (United States)

    Di Paola, Cono; Gianturco, Franco A; López-Durán, David; de Lara-Castells, Maria Pilar; Delgado-Barrio, Gerardo; Villarreal, Pablo; Jellinek, Julius

    2005-07-11

    The Born-Oppenheimer potential energy surface for the Br2(X) molecule interacting with a varying number of 4He bosons is constructed following two different schemes which employ either a full ab initio evaluation of the Br2-He interaction forces or an estimate of the latter through an empirical model. Both descriptions are employed by carrying out diffusion Monte Carlo (DMC) calculations of the ground-state energies and quantum wavefunctions for Br2-(He)n clusters with n up to 24. The results clearly indicate, for both interactions, the occurrence of the full solvation of the molecular dopant within the quantum bosonic "solvent" but also show differences between the two models in terms of the expected density distributions of the surrounding particles within the shorter-range region that makes up the clusters with smaller n values. Our calculations also show that such differences become insignificant for the larger 4He clusters surrounding the Br2 molecule, where density profiles and bulk behaviour are chiefly driven by the solvent structure, once n values reach the region of 15-20 adatoms.

  12. Filling- and interaction-driven Mott transition. Quantum cluster calculations within self-energy-functional theory; Fuellungs- und wechselwirkungsabhaengiger Mott-Uebergang. Quanten-Cluster-Rechnungen im Rahmen der Selbstenergiefunktional-Theorie

    Energy Technology Data Exchange (ETDEWEB)

    Balzer, Matthias

    2008-07-01

    The central goal of this thesis is the examination of strongly correlated electron systems on the basis of the two-dimensional Hubbard model. We analyze how the properties of the Mott insulator change upon doping and with interaction strength. The numerical evaluation is done using quantum cluster approximations, which allow for a thermodynamically consistent description of the ground state properties. The framework of self-energy-functional theory offers great flexibility for the construction of cluster approximations. A detailed analysis sheds light on the quality and the convergence properties of different cluster approximations within the self-energy-functional theory. We use the one-dimensional Hubbard model for these examinations and compare our results with the exact solution. In two dimensions the ground state of the particle-hole symmetric model at half-filling is an antiferromagnetic insulator, independent of the interaction strength. The inclusion of short-range spatial correlations by our cluster approach leads to a considerable improvement of the antiferromagnetic order parameter as compared to dynamical mean-field theory. In the paramagnetic phase we furthermore observe a metal-insulator transition as a function of the interaction strength, which qualitatively differs from the pure mean-field scenario. Starting from the antiferromagnetic Mott insulator a filling-controlled metal-insulator transition in a paramagnetic metallic phase can be observed. Depending on the cluster approximation used an antiferromagnetic metallic phase may occur at first. In addition to long-range antiferromagnetic order, we also considered superconductivity in our calculations. The superconducting order parameter as a function of doping is in good agreement with other numerical methods, as well as with experimental results. (orig.)

  13. AutoSOME: a clustering method for identifying gene expression modules without prior knowledge of cluster number

    Directory of Open Access Journals (Sweden)

    Cooper James B

    2010-03-01

    Full Text Available Abstract Background Clustering the information content of large high-dimensional gene expression datasets has widespread application in "omics" biology. Unfortunately, the underlying structure of these natural datasets is often fuzzy, and the computational identification of data clusters generally requires knowledge about cluster number and geometry. Results We integrated strategies from machine learning, cartography, and graph theory into a new informatics method for automatically clustering self-organizing map ensembles of high-dimensional data. Our new method, called AutoSOME, readily identifies discrete and fuzzy data clusters without prior knowledge of cluster number or structure in diverse datasets including whole genome microarray data. Visualization of AutoSOME output using network diagrams and differential heat maps reveals unexpected variation among well-characterized cancer cell lines. Co-expression analysis of data from human embryonic and induced pluripotent stem cells using AutoSOME identifies >3400 up-regulated genes associated with pluripotency, and indicates that a recently identified protein-protein interaction network characterizing pluripotency was underestimated by a factor of four. Conclusions By effectively extracting important information from high-dimensional microarray data without prior knowledge or the need for data filtration, AutoSOME can yield systems-level insights from whole genome microarray expression studies. Due to its generality, this new method should also have practical utility for a variety of data-intensive applications, including the results of deep sequencing experiments. AutoSOME is available for download at http://jimcooperlab.mcdb.ucsb.edu/autosome.

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

    Science.gov (United States)

    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.

  15. Quantum chemical study of the structure, spectroscopy and reactivity of NO+.(H2O)n=1-5 clusters

    Science.gov (United States)

    Linton, Kirsty A.; Wright, Timothy G.; Besley, Nicholas A.

    2018-03-01

    Quantum chemical methods including Møller-Plesset perturbation (MP2) theory and density functional theory (DFT) have been used to study the structure, spectroscopy and reactivity of NO+.(H2O)n=1-5 clusters. MP2/6-311++G** calculations are shown to describe the structure and spectroscopy of the clusters well. DFT calculations with exchange-correlation functionals with a low fraction of Hartree-Fock exchange give a binding energy of NO+.(H2O) that is too high and incorrectly predict the lowest energy structure of NO+.(H2O)2, and this error may be associated with a delocalization of charge onto the water molecule directly binding to NO+. Ab initio molecular dynamics (AIMD) simulations were performed to study the NO+.(H2O)5 H+.(H2O)4 + HONO reaction to investigate the formation of HONO from NO+.(H2O)5. Whether an intracluster reaction to form HONO is observed depends on the level of electronic structure theory used. Of note is that methods that accurately describe the relative energies of the product and reactant clusters did not show reactions on the timescales studied. This suggests that in the upper atmosphere the reaction may occur owing to the energy present in the NO+.(H2O)5 complex following its formation. This article is part of the theme issue `Modern theoretical chemistry'.

  16. Quantum communication in noisy environments

    International Nuclear Information System (INIS)

    Aschauer, H.

    2004-01-01

    In this thesis, we investigate how protocols in quantum communication theory are influenced by noise. Specifically, we take into account noise during the transmission of quantum information and noise during the processing of quantum information. We describe three novel quantum communication protocols which can be accomplished efficiently in a noisy environment: (1) Factorization of Eve: We show that it is possible to disentangle transmitted qubits a posteriori from the quantum channel's degrees of freedom. (2) Cluster state purification: We give multi-partite entanglement purification protocols for a large class of entangled quantum states. (3) Entanglement purification protocols from quantum codes: We describe a constructive method to create bipartite entanglement purification protocols form quantum error correcting codes, and investigate the properties of these protocols, which can be operated in two different modes, which are related to quantum communication and quantum computation protocols, respectively

  17. Prioritizing the risk of plant pests by clustering methods; self-organising maps, k-means and hierarchical clustering

    Directory of Open Access Journals (Sweden)

    Susan Worner

    2013-09-01

    Full Text Available For greater preparedness, pest risk assessors are required to prioritise long lists of pest species with potential to establish and cause significant impact in an endangered area. Such prioritization is often qualitative, subjective, and sometimes biased, relying mostly on expert and stakeholder consultation. In recent years, cluster based analyses have been used to investigate regional pest species assemblages or pest profiles to indicate the risk of new organism establishment. Such an approach is based on the premise that the co-occurrence of well-known global invasive pest species in a region is not random, and that the pest species profile or assemblage integrates complex functional relationships that are difficult to tease apart. In other words, the assemblage can help identify and prioritise species that pose a threat in a target region. A computational intelligence method called a Kohonen self-organizing map (SOM, a type of artificial neural network, was the first clustering method applied to analyse assemblages of invasive pests. The SOM is a well known dimension reduction and visualization method especially useful for high dimensional data that more conventional clustering methods may not analyse suitably. Like all clustering algorithms, the SOM can give details of clusters that identify regions with similar pest assemblages, possible donor and recipient regions. More important, however SOM connection weights that result from the analysis can be used to rank the strength of association of each species within each regional assemblage. Species with high weights that are not already established in the target region are identified as high risk. However, the SOM analysis is only the first step in a process to assess risk to be used alongside or incorporated within other measures. Here we illustrate the application of SOM analyses in a range of contexts in invasive species risk assessment, and discuss other clustering methods such as k

  18. clusters

    Indian Academy of Sciences (India)

    2017-09-27

    Sep 27, 2017 ... Author for correspondence (zh4403701@126.com). MS received 15 ... lic clusters using density functional theory (DFT)-GGA of the DMOL3 package. ... In the process of geometric optimization, con- vergence thresholds ..... and Postgraduate Research & Practice Innovation Program of. Jiangsu Province ...

  19. clusters

    Indian Academy of Sciences (India)

    environmental as well as technical problems during fuel gas utilization. ... adsorption on some alloys of Pd, namely PdAu, PdAg ... ried out on small neutral and charged Au24,26,27, Cu,28 ... study of Zanti et al.29 on Pdn (n = 1–9) clusters.

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

    Science.gov (United States)

    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…

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

    Science.gov (United States)

    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

  2. Developing cluster strategy of apples dodol SMEs by integration K-means clustering and analytical hierarchy process method

    Science.gov (United States)

    Mustaniroh, S. A.; Effendi, U.; Silalahi, R. L. R.; Sari, T.; Ala, M.

    2018-03-01

    The purposes of this research were to determine the grouping of apples dodol small and medium enterprises (SMEs) in Batu City and to determine an appropriate development strategy for each cluster. The methods used for clustering SMEs was k-means. The Analytical Hierarchy Process (AHP) approach was then applied to determine the development strategy priority for each cluster. The variables used in grouping include production capacity per month, length of operation, investment value, average sales revenue per month, amount of SMEs assets, and the number of workers. Several factors were considered in AHP include industry cluster, government, as well as related and supporting industries. Data was collected using the methods of questionaire and interviews. SMEs respondents were selected among SMEs appels dodol in Batu City using purposive sampling. The result showed that two clusters were formed from five apples dodol SMEs. The 1stcluster of apples dodol SMEs, classified as small enterprises, included SME A, SME C, and SME D. The 2ndcluster of SMEs apples dodol, classified as medium enterprises, consisted of SME B and SME E. The AHP results indicated that the priority development strategy for the 1stcluster of apples dodol SMEs was improving quality and the product standardisation, while for the 2nd cluster was increasing the marketing access.

  3. The method of boson expansions in quantum theory

    International Nuclear Information System (INIS)

    Garbaczewski, P.

    1977-06-01

    A review is presented of boson expansion methods applied in quantum theory, e.g. expansions of spin, bifermion and fermion operators in cases of finite and infinite number of degrees of freedom. The basic purpose of the paper is to formulate the most general criterion allowing one to obtain the so-called finite spin approximation of any given Bose field theory and the class of fermion theories associated with it. On the other hand, we also need to be able to reconstruct the primary Bose field theory, when any finite spin or Fermi systems are given

  4. Foundations of quantum chromodynamics: Perturbative methods in gauge theories

    International Nuclear Information System (INIS)

    Muta, T.

    1986-01-01

    This volume develops the techniques of perturbative QCD in great detail starting with field theory. Aside from extensive treatments of the renormalization group technique, the operator product expansion formalism and their applications to short-distance reactions, this book provides a comprehensive introduction to gauge field theories. Examples and exercises are provided to amplify the discussions on important topics. Contents: Introduction; Elements of Quantum Chromodynamics; The Renormalization Group Method; Asymptotic Freedom; Operator Product Expansion Formalism; Applications; Renormalization Scheme Dependence; Factorization Theorem; Further Applications; Power Corrections; Infrared Problem. Power Correlations; Infrared Problem

  5. Swarm: robust and fast clustering method for amplicon-based studies

    Science.gov (United States)

    Rognes, Torbjørn; Quince, Christopher; de Vargas, Colomban; Dunthorn, Micah

    2014-01-01

    Popular de novo amplicon clustering methods suffer from two fundamental flaws: arbitrary global clustering thresholds, and input-order dependency induced by centroid selection. Swarm was developed to address these issues by first clustering nearly identical amplicons iteratively using a local threshold, and then by using clusters’ internal structure and amplicon abundances to refine its results. This fast, scalable, and input-order independent approach reduces the influence of clustering parameters and produces robust operational taxonomic units. PMID:25276506

  6. Swarm: robust and fast clustering method for amplicon-based studies

    Directory of Open Access Journals (Sweden)

    Frédéric Mahé

    2014-09-01

    Full Text Available Popular de novo amplicon clustering methods suffer from two fundamental flaws: arbitrary global clustering thresholds, and input-order dependency induced by centroid selection. Swarm was developed to address these issues by first clustering nearly identical amplicons iteratively using a local threshold, and then by using clusters’ internal structure and amplicon abundances to refine its results. This fast, scalable, and input-order independent approach reduces the influence of clustering parameters and produces robust operational taxonomic units.

  7. The variational method in quantum mechanics: an elementary introduction

    Science.gov (United States)

    Borghi, Riccardo

    2018-05-01

    Variational methods in quantum mechanics are customarily presented as invaluable techniques to find approximate estimates of ground state energies. In the present paper a short catalogue of different celebrated potential distributions (both 1D and 3D), for which an exact and complete (energy and wavefunction) ground state determination can be achieved in an elementary way, is illustrated. No previous knowledge of calculus of variations is required. Rather, in all presented cases the exact energy functional minimization is achieved by using only a couple of simple mathematical tricks: ‘completion of square’ and integration by parts. This makes our approach particularly suitable for undergraduates. Moreover, the key role played by particle localization is emphasized through the entire analysis. This gentle introduction to the variational method could also be potentially attractive for more expert students as a possible elementary route toward a rather advanced topic on quantum mechanics: the factorization method. Such an unexpected connection is outlined in the final part of the paper.

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

    Energy Technology Data Exchange (ETDEWEB)

    Mogami, Yuuki [Division of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502 (Japan); Yamazaki, Satoru; Matsuno, Shinya [Analysis and Simulation Center, Asahi Kasei Corporation, Fuji, Shizuoka 416-8501 (Japan); Matsui, Kunio [Products and Marketing Development Dept., Asahi Kasei Construction Materials Corporation, Sakai-machi, Ibaraki 306-0493 (Japan); Noda, Yasuto [Division of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502 (Japan); Takegoshi, K., E-mail: takeyan@kuchem.kyoto-u.ac.jp [Division of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502 (Japan)

    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.

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

    International Nuclear Information System (INIS)

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

    1988-01-01

    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

  10. The Cluster Variation Method: A Primer for Neuroscientists.

    Science.gov (United States)

    Maren, Alianna J

    2016-09-30

    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.

  11. The Cluster Variation Method: A Primer for Neuroscientists

    Directory of Open Access Journals (Sweden)

    Alianna J. Maren

    2016-09-01

    Full Text Available 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.

  12. Computational Quantum Mechanics for Materials Engineers The EMTO Method and Applications

    CERN Document Server

    Vitos, L

    2007-01-01

    Traditionally, new materials have been developed by empirically correlating their chemical composition, and the manufacturing processes used to form them, with their properties. Until recently, metallurgists have not used quantum theory for practical purposes. However, the development of modern density functional methods means that today, computational quantum mechanics can help engineers to identify and develop novel materials. Computational Quantum Mechanics for Materials Engineers describes new approaches to the modelling of disordered alloys that combine the most efficient quantum-level th

  13. Higher-order equation-of-motion coupled-cluster methods for ionization processes.

    Science.gov (United States)

    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 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 N2 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+ and NH+ 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 A 2Sigma- state of NH+ are predicted to be 1285, 1723, and 1705 cm(-1) by IP-EOM-CCSD, CCSDT, and CCSDTQ, respectively, as compared to the observed value of 1707 cm(-1). The small adiabatic energy separation (observed 0.04 eV) between the X 2Pi and a 4Sigma- states of NH+ also requires IP-EOM-CCSDTQ for a quantitative prediction (0.06 eV) when the a 4Sigma- state has the low-spin magnetic quantum number (s(z) = 1/2). When the

  14. Comparative analysis of clustering methods for gene expression time course data

    Directory of Open Access Journals (Sweden)

    Ivan G. Costa

    2004-01-01

    Full Text Available This work performs a data driven comparative study of clustering methods used in the analysis of gene expression time courses (or time series. Five clustering methods found in the literature of gene expression analysis are compared: agglomerative hierarchical clustering, CLICK, dynamical clustering, k-means and self-organizing maps. In order to evaluate the methods, a k-fold cross-validation procedure adapted to unsupervised methods is applied. The accuracy of the results is assessed by the comparison of the partitions obtained in these experiments with gene annotation, such as protein function and series classification.

  15. Improvement of economic potential estimation methods for enterprise with potential branch clusters use

    Directory of Open Access Journals (Sweden)

    V.Ya. Nusinov

    2017-08-01

    Full Text Available The research determines that the current existing methods of enterprise’s economic potential estimation are based on the use of additive, multiplicative and rating models. It is determined that the existing methods have a row of defects. For example, not all the methods take into account the branch features of the analysis, and also the level of development of the enterprise comparatively with other enterprises. It is suggested to level such defects by an account at the estimation of potential integral level not only by branch features of enterprises activity but also by the intra-account economic clusterization of such enterprises. Scientific works which are connected with the using of clusters for the estimation of economic potential are generalized. According to the results of generalization it is determined that it is possible to distinguish 9 scientific approaches in this direction: the use of natural clusterization of enterprises with the purpose of estimation and increase of region potential; the use of natural clusterization of enterprises with the purpose of estimation and increase of industry potential; use of artificial clusterization of enterprises with the purpose of estimation and increase of region potential; use of artificial clusterization of enterprises with the purpose of estimation and increase of industry potential; the use of artificial clusterization of enterprises with the purpose of clustering potential estimation; the use of artificial clusterization of enterprises with the purpose of estimation of clustering competitiveness potential; the use of natural (artificial clusterization for the estimation of clustering efficiency; the use of natural (artificial clusterization for the increase of level at region (industries development; the use of methods of economic potential of region (industries estimation or its constituents for the construction of the clusters. It is determined that the use of clusterization method in

  16. Cluster size statistic and cluster mass statistic: two novel methods for identifying changes in functional connectivity between groups or conditions.

    Science.gov (United States)

    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.

  17. Evaluation of binding energies by using quantum mechanical methods

    International Nuclear Information System (INIS)

    Postolache, Cristian; Matei, Lidia; Postolache, Carmen

    2002-01-01

    Evaluation of binding energies (BE) in molecular structure is needed for modelling chemical and radiochemical processes by quantum-chemical methods. An important field of application is evaluation of radiolysis and autoradiolysis stability of organic and inorganic compounds as well as macromolecular structures. The current methods of calculation do not allow direct determination of BE but only of total binding energies (TBE) and enthalpies. BEs were evaluated indirectly by determining the homolytic dissociation energies. The molecular structures were built and geometrically optimized by the molecular mechanics methods MM+ and AMBER. The energy minimizations were refined by semi-empirical methods. Depending on the chosen molecular structure, the CNDO, INDO, PM3 and AM1 methods were used. To reach a high confidence level the minimizations were done for gradients lower than 10 -3 RMS. The energy values obtained by the difference of the fragment TBLs, of the transition states and initial molecular structures, respectively, were associated to the hemolytic fragmentation energy and BE, respectively. In order to evaluate the method's accuracy and to establish the application fields of the evaluation methods, the obtained values of BEs were compared with the experimental data taken from literature. To this goal there were built, geometrically optimized by semi-empirical methods and evaluated the BEs for 74 organic and inorganic compounds (alkanes, alkene, alkynes, halogenated derivatives, alcohols, aldehydes, ketones, carboxylic acids, nitrogen and sulfur compounds, water, hydrogen peroxide, ammonia, hydrazine, etc. (authors)

  18. Diagrammatical methods within the path integral representation for quantum systems

    International Nuclear Information System (INIS)

    Alastuey, A

    2014-01-01

    The path integral representation has been successfully applied to the study of equilibrium properties of quantum systems for a long time. In particular, such a representation allowed Ginibre to prove the convergence of the low-fugacity expansions for systems with short-range interactions. First, I will show that the crucial trick underlying Ginibre's proof is the introduction of an equivalent classical system made with loops. Within the Feynman-Kac formula for the density matrix, such loops naturally emerge by collecting together the paths followed by particles exchanged in a given cyclic permutation. Two loops interact via an average of two- body genuine interactions between particles belonging to different loops, while the interactions between particles inside a given loop are accounted for in a loop fugacity. It turns out that the grand-partition function of the genuine quantum system exactly reduces to its classical counterpart for the gas of loops. The corresponding so-called magic formula can be combined with standard Mayer diagrammatics for the classical gas of loops. This provides low-density representations for the quantum correlations or thermodynamical functions, which are quite useful when collective effects must be taken into account properly. Indeed, resummations and or reorganizations of Mayer graphs can be performed by exploiting their remarkable topological and combinatorial properties, while statistical weights and bonds are purely c-numbers. The interest of that method will be illustrated through a brief description of its application to two long-standing problems, namely recombination in Coulomb systems and condensation in the interacting Bose gas.

  19. Clustering and percolation threshold in diphase systems of random centered quantum dots of ZnSe

    International Nuclear Information System (INIS)

    Bondar', N.V.

    2009-01-01

    A characteristic feature due to the formation of a percolation phase transition of carriers has been observed in a two-phase system consisting of borosilicate glass with ZnSe quantum dots. For near-threshold quantum-dot concentrations, changes due to microscopic fluctuations of the quantum-dot density have been observed in the intensities of radiation emission bands. This phenomenon is reminiscent of critical opalescence, where similar fluctuations of the density of a pure substance arise near a phase transition. It is proposed that the dielectric mismatch between the matrix and ZnSe plays a large role in the carrier (exciton) delocalization, resulting in the appearance of a 'dielectric trap' on the interface and the formation there of surface states of excitons. The spatial overlapping of states which occurs at the critical concentration of quantum dots results in carrier tunneling and the appearance of a percolation transition in such a system

  20. Atomic and electronic structure of clusters from car-Parrinello method

    International Nuclear Information System (INIS)

    Kumar, V.

    1994-06-01

    With the development of ab-initio molecular dynamics method, it has now become possible to study the static and dynamical properties of clusters containing up to a few tens of atoms. Here I present a review of the method within the framework of the density functional theory and pseudopotential approach to represent the electron-ion interaction and discuss some of its applications to clusters. Particular attention is focussed on the structure and bonding properties of clusters as a function of their size. Applications to clusters of alkali metals and Al, non-metal - metal transition in divalent metal clusters, molecular clusters of carbon and Sb are discussed in detail. Some results are also presented on mixed clusters. (author). 121 refs, 24 ifigs

  1. Random sampling of quantum states: a survey of methods and some issues regarding the Overparametrized Method

    International Nuclear Information System (INIS)

    Maziero, Jonas

    2015-01-01

    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. (author)

  2. Convergence of the Light-Front Coupled-Cluster Method in Scalar Yukawa Theory

    Science.gov (United States)

    Usselman, Austin

    We use Fock-state expansions and the Light-Front Coupled-Cluster (LFCC) method to study mass eigenvalue problems in quantum field theory. Specifically, we study convergence of the method in scalar Yukawa theory. In this theory, a single charged particle is surrounded by a cloud of neutral particles. The charged particle can create or annihilate neutral particles, causing the n-particle state to depend on the n + 1 and n - 1-particle state. Fock state expansion leads to an infinite set of coupled equations where truncation is required. The wave functions for the particle states are expanded in a basis of symmetric polynomials and a generalized eigenvalue problem is solved for the mass eigenvalue. The mass eigenvalue problem is solved for multiple values for the coupling strength while the number of particle states and polynomial basis order are increased. Convergence of the mass eigenvalue solutions is then obtained. Three mass ratios between the charged particle and neutral particles were studied. This includes a massive charged particle, equal masses and massive neutral particles. Relative probability between states can also be explored for more detailed understanding of the process of convergence with respect to the number of Fock sectors. The reliance on higher order particle states depended on how large the mass of the charge particle was. The higher the mass of the charged particle, the more the system depended on higher order particle states. The LFCC method solves this same mass eigenvalue problem using an exponential operator. This exponential operator can then be truncated instead to form a finite system of equations that can be solved using a built in system solver provided in most computational environments, such as MatLab and Mathematica. First approximation in the LFCC method allows for only one particle to be created by the new operator and proved to be not powerful enough to match the Fock state expansion. The second order approximation allowed one

  3. Higher-spin cluster algorithms: the Heisenberg spin and U(1) quantum link models

    Energy Technology Data Exchange (ETDEWEB)

    Chudnovsky, V

    2000-03-01

    I discuss here how the highly-efficient spin-1/2 cluster algorithm for the Heisenberg antiferromagnet may be extended to higher-dimensional representations; some numerical results are provided. The same extensions can be used for the U(1) flux cluster algorithm, but have not yielded signals of the desired Coulomb phase of the system.

  4. Higher-spin cluster algorithms: the Heisenberg spin and U(1) quantum link models

    International Nuclear Information System (INIS)

    Chudnovsky, V.

    2000-01-01

    I discuss here how the highly-efficient spin-1/2 cluster algorithm for the Heisenberg antiferromagnet may be extended to higher-dimensional representations; some numerical results are provided. The same extensions can be used for the U(1) flux cluster algorithm, but have not yielded signals of the desired Coulomb phase of the system

  5. A Multidimensional and Multimembership Clustering Method for Social Networks and Its Application in Customer Relationship Management

    Directory of Open Access Journals (Sweden)

    Peixin Zhao

    2013-01-01

    Full Text Available Community detection in social networks plays an important role in cluster analysis. Many traditional techniques for one-dimensional problems have been proven inadequate for high-dimensional or mixed type datasets due to the data sparseness and attribute redundancy. In this paper we propose a graph-based clustering method for multidimensional datasets. This novel method has two distinguished features: nonbinary hierarchical tree and the multi-membership clusters. The nonbinary hierarchical tree clearly highlights meaningful clusters, while the multimembership feature may provide more useful service strategies. Experimental results on the customer relationship management confirm the effectiveness of the new method.

  6. A Comparison of Quantum and Molecular Mechanical Methods to Estimate Strain Energy in Druglike Fragments.

    Science.gov (United States)

    Sellers, Benjamin D; James, Natalie C; Gobbi, Alberto

    2017-06-26

    Reducing internal strain energy in small molecules is critical for designing potent drugs. Quantum mechanical (QM) and molecular mechanical (MM) methods are often used to estimate these energies. In an effort to determine which methods offer an optimal balance in accuracy and performance, we have carried out torsion scan analyses on 62 fragments. We compared nine QM and four MM methods to reference energies calculated at a higher level of theory: CCSD(T)/CBS single point energies (coupled cluster with single, double, and perturbative triple excitations at the complete basis set limit) calculated on optimized geometries using MP2/6-311+G**. The results show that both the more recent MP2.X perturbation method as well as MP2/CBS perform quite well. In addition, combining a Hartree-Fock geometry optimization with a MP2/CBS single point energy calculation offers a fast and accurate compromise when dispersion is not a key energy component. Among MM methods, the OPLS3 force field accurately reproduces CCSD(T)/CBS torsion energies on more test cases than the MMFF94s or Amber12:EHT force fields, which struggle with aryl-amide and aryl-aryl torsions. Using experimental conformations from the Cambridge Structural Database, we highlight three example structures for which OPLS3 significantly overestimates the strain. The energies and conformations presented should enable scientists to estimate the expected error for the methods described and we hope will spur further research into QM and MM methods.

  7. Trend analysis using non-stationary time series clustering based on the finite element method

    OpenAIRE

    Gorji Sefidmazgi, M.; Sayemuzzaman, M.; Homaifar, A.; Jha, M. K.; Liess, S.

    2014-01-01

    In order to analyze low-frequency variability of climate, it is useful to model the climatic time series with multiple linear trends and locate the times of significant changes. In this paper, we have used non-stationary time series clustering to find change points in the trends. Clustering in a multi-dimensional non-stationary time series is challenging, since the problem is mathematically ill-posed. Clustering based on the finite element method (FEM) is one of the methods ...

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

    Science.gov (United States)

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

    2017-10-28

    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.

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

    Science.gov (United States)

    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.

  10. Classical and quantum aspects of topological solitons (using numerical methods)

    International Nuclear Information System (INIS)

    Weidig, T.

    1999-08-01

    In Introduction, we review integrable and topological solitons. In Numerical Methods, we describe how to minimise functionals, time-integrate configurations and solve eigenvalue problems. We also present the Simulated Annealing scheme for minimisation in solitonic systems. In Classical Aspects, we analyse the effect of the potential term on the structure of minimal-energy solutions for any topological charge n. The simplest holomorphic baby Skyrme model has no known stable minimal-energy solution for n > 1. The one-vacuum baby Skyrme model possesses non-radially symmetric multi-skyrmions that look like 'skyrmion lattices' formed by skyrmions with n = 2. The two-vacua baby Skyrme model has radially symmetric multi-skyrmions. We implement Simulated Annealing and it works well for higher order terms. We find that the spatial part of the six-derivative term is zero. In Quantum Aspects, we find the first order quantum mass correction for the φ 4 kink using the semi-classical expansion. We derive a trace formula which gives the mass correction by using the eigenmodes and values of the soliton and vacuum perturbations. We show that the zero mode is the most important contribution. We compute the mass correction of φ 4 kink and Sine-Gordon numerically by solving the eigenvalue equations and substituting into the trace formula. (author)

  11. Non-unitary probabilistic quantum computing circuit and method

    Science.gov (United States)

    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. Interactive K-Means Clustering Method Based on User Behavior for Different Analysis Target in Medicine.

    Science.gov (United States)

    Lei, Yang; Yu, Dai; Bin, Zhang; Yang, Yang

    2017-01-01

    Clustering algorithm as a basis of data analysis is widely used in analysis systems. However, as for the high dimensions of the data, the clustering algorithm may overlook the business relation between these dimensions especially in the medical fields. As a result, usually the clustering result may not meet the business goals of the users. Then, in the clustering process, if it can combine the knowledge of the users, that is, the doctor's knowledge or the analysis intent, the clustering result can be more satisfied. In this paper, we propose an interactive K -means clustering method to improve the user's satisfactions towards the result. The core of this method is to get the user's feedback of the clustering result, to optimize the clustering result. Then, a particle swarm optimization algorithm is used in the method to optimize the parameters, especially the weight settings in the clustering algorithm to make it reflect the user's business preference as possible. After that, based on the parameter optimization and adjustment, the clustering result can be closer to the user's requirement. Finally, we take an example in the breast cancer, to testify our method. The experiments show the better performance of our algorithm.

  13. 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

    International Nuclear Information System (INIS)

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

    2016-01-01

    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.

  14. A crystalline cluster method for deep impurities in insulators

    International Nuclear Information System (INIS)

    Guimaraes, P.S.

    1983-01-01

    An 'ab initio' self-consistent-field crystalline-cluster approach to the study of deep impurity states in insulators is proposed. It is shown that, in spite of being a cluster calculation, the interaction of the impurity with the crystal environment is fully taken into account. It is also shown that the present representation of the impurity states is, at least, as precise as the crystalline cluster representation of the pure crystal electronic structure. The procedure has been tested by performing the calculation of the electronic structure of the U center in a sodium chloride crystal, and it has been observed that the calculated GAMMA 1 - GAMMA 15 absorption energy is in good agreement with experiment. (Author) [pt

  15. A crystalline cluster method for deep impurities in insulators

    International Nuclear Information System (INIS)

    Guimaraes, P.S.

    1983-01-01

    An ''ab initio'' self-consistent-field crysttalline-cluster approach to the study of deep impurity states in insulators is proposed. It is shown that, in spite of being a cluster calculation, the interaction of the impurity with the crystal environment is fully taken into account. It is also shown that the present representation of the impurity states is, at least, as precise as the crystalline cluster representation of the pure crystal electronic structure. The procedure has been tested by performing the calculation of the electronic structure of the U center in a sodium chloride crystal, and it has been observed that the calculated γ 1 - γ 15 absorption energy is in good agreement with experiment. (author) [pt

  16. Applicability of transfer tensor method for open quantum system dynamics.

    Science.gov (United States)

    Gelzinis, Andrius; Rybakovas, Edvardas; Valkunas, Leonas

    2017-12-21

    Accurate simulations of open quantum system dynamics is a long standing issue in the field of chemical physics. Exact methods exist, but are costly, while perturbative methods are limited in their applicability. Recently a new black-box type method, called transfer tensor method (TTM), was proposed [J. Cerrillo and J. Cao, Phys. Rev. Lett. 112, 110401 (2014)]. It allows one to accurately simulate long time dynamics with a numerical cost of solving a time-convolution master equation, provided many initial system evolution trajectories are obtained from some exact method beforehand. The possible time-savings thus strongly depend on the ratio of total versus initial evolution lengths. In this work, we investigate the parameter regimes where an application of TTM would be most beneficial in terms of computational time. We identify several promising parameter regimes. Although some of them correspond to cases when perturbative theories could be expected to perform well, we find that the accuracy of such approaches depends on system parameters in a more complex way than it is commonly thought. We propose that the TTM should be applied whenever system evolution is expected to be long and accuracy of perturbative methods cannot be ensured or in cases when the system under consideration does not correspond to any single perturbative regime.

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

    Science.gov (United States)

    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. Copyright © 2016 Elsevier B.V. All rights reserved.

  18. Method for solving quantum field theory in the Heisenberg picture

    International Nuclear Information System (INIS)

    Nakanishi, Noboru

    2004-01-01

    This paper is a review of the method for solving quantum field theory in the Heisenberg picture, developed by Abe and Nakanishi since 1991. Starting from field equations and canonical (anti) commutation relations, one sets up a (q-number) Cauchy problem for the totality of d-dimensional (anti) commutators between the fundamental fields, where d is the number of spacetime dimensions. Solving this Cauchy problem, one obtains the operator solution of the theory. Then one calculates all multiple commutators. A representation of the operator solution is obtained by constructing the set of all Wightman functions for the fundamental fields; the truncated Wightman functions are constructed so as to be consistent with all vacuum expectation values of the multiple commutators mentioned above and with the energy-positivity condition. By applying the method described above, exact solutions to various 2-dimensional gauge-theory and quantum-gravity models are found explicitly. The validity of these solutions is confirmed by comparing them with the conventional perturbation-theoretical results. However, a new anomalous feature, called the ''field-equation anomaly'', is often found to appear, and its perturbation-theoretical counterpart, unnoticed previously, is discussed. The conventional notion of an anomaly with respect to symmetry is reconsidered on the basis of the field-equation anomaly, and the derivation of the critical dimension in the BRS-formulated bosonic string theory is criticized. The method outlined above is applied to more realistic theories by expanding everything in powers of the relevant parameter, but this expansion is not equivalent to the conventional perturbative expansion. The new expansion is BRS-invariant at each order, in contrast to that in the conventional perturbation theory. Higher-order calculations are generally extremely laborious to perform explicitly. (author)

  19. A dynamic lattice searching method with rotation operation for optimization of large clusters

    International Nuclear Information System (INIS)

    Wu Xia; Cai Wensheng; Shao Xueguang

    2009-01-01

    Global optimization of large clusters has been a difficult task, though much effort has been paid and many efficient methods have been proposed. During our works, a rotation operation (RO) is designed to realize the structural transformation from decahedra to icosahedra for the optimization of large clusters, by rotating the atoms below the center atom with a definite degree around the fivefold axis. Based on the RO, a development of the previous dynamic lattice searching with constructed core (DLSc), named as DLSc-RO, is presented. With an investigation of the method for the optimization of Lennard-Jones (LJ) clusters, i.e., LJ 500 , LJ 561 , LJ 600 , LJ 665-667 , LJ 670 , LJ 685 , and LJ 923 , Morse clusters, silver clusters by Gupta potential, and aluminum clusters by NP-B potential, it was found that both the global minima with icosahedral and decahedral motifs can be obtained, and the method is proved to be efficient and universal.

  20. An Improved Filtering Method for Quantum Color Image in Frequency Domain

    Science.gov (United States)

    Li, Panchi; Xiao, Hong

    2018-01-01

    In this paper we investigate the use of quantum Fourier transform (QFT) in the field of image processing. We consider QFT-based color image filtering operations and their applications in image smoothing, sharpening, and selective filtering using quantum frequency domain filters. The underlying principle used for constructing the proposed quantum filters is to use the principle of the quantum Oracle to implement the filter function. Compared with the existing methods, our method is not only suitable for color images, but also can flexibly design the notch filters. We provide the quantum circuit that implements the filtering task and present the results of several simulation experiments on color images. The major advantages of the quantum frequency filtering lies in the exploitation of the efficient implementation of the quantum Fourier transform.

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

    Energy Technology Data Exchange (ETDEWEB)

    Lafata, K; Ren, L; Wu, Q; Kelsey, C; Hong, J; Cai, J; Yin, F [Duke University Medical Center, Durham, NC (United States)

    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

  2. Study of CdTe quantum dots grown using a two-step annealing method

    Science.gov (United States)

    Sharma, Kriti; Pandey, Praveen K.; Nagpal, Swati; Bhatnagar, P. K.; Mathur, P. C.

    2006-02-01

    High size dispersion, large average radius of quantum dot and low-volume ratio has been a major hurdle in the development of quantum dot based devices. In the present paper, we have grown CdTe quantum dots in a borosilicate glass matrix using a two-step annealing method. Results of optical characterization and the theoretical model of absorption spectra have shown that quantum dots grown using two-step annealing have lower average radius, lesser size dispersion, higher volume ratio and higher decrease in bulk free energy as compared to quantum dots grown conventionally.

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

    International Nuclear Information System (INIS)

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

    2009-01-01

    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 multi-dimensional tensors is described and experimental performance data is provided that demonstrates its effectiveness.

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

    International Nuclear Information System (INIS)

    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.

  5. An eigenvalue approach to quantum plasmonics based on a self-consistent hydrodynamics method.

    Science.gov (United States)

    Ding, Kun; Chan, C T

    2018-02-28

    Plasmonics has attracted much attention not only because it has useful properties such as strong field enhancement, but also because it reveals the quantum nature of matter. To handle quantum plasmonics effects, ab initio packages or empirical Feibelman d-parameters have been used to explore the quantum correction of plasmonic resonances. However, most of these methods are formulated within the quasi-static framework. The self-consistent hydrodynamics model offers a reliable approach to study quantum plasmonics because it can incorporate the quantum effect of the electron gas into classical electrodynamics in a consistent manner. Instead of the standard scattering method, we formulate the self-consistent hydrodynamics method as an eigenvalue problem to study quantum plasmonics with electrons and photons treated on the same footing. We find that the eigenvalue approach must involve a global operator, which originates from the energy functional of the electron gas. This manifests the intrinsic nonlocality of the response of quantum plasmonic resonances. Our model gives the analytical forms of quantum corrections to plasmonic modes, incorporating quantum electron spill-out effects and electrodynamical retardation. We apply our method to study the quantum surface plasmon polariton for a single flat interface.

  6. Numerical perturbative methods in the quantum theory of physical systems

    International Nuclear Information System (INIS)

    Adam, G.

    1980-01-01

    During the last two decades, development of digital electronic computers has led to the deployment of new, distinct methods in theoretical physics. These methods, based on the advances of modern numerical analysis as well as on specific equations describing physical processes, enabled to perform precise calculations of high complexity which have completed and sometimes changed our image of many physical phenomena. Our efforts have concentrated on the development of numerical methods with such intrinsic performances as to allow a successful approach of some Key issues in present theoretical physics on smaller computation systems. The basic principle of such methods is to translate, in numerical analysis language, the theory of perturbations which is suited to numerical rather than to analytical computation. This idea has been illustrated by working out two problems which arise from the time independent Schroedinger equation in the non-relativistic approximation, within both quantum systems with a small number of particles and systems with a large number of particles, respectively. In the first case, we are led to the numerical solution of some quadratic ordinary differential equations (first section of the thesis) and in the second case, to the solution of some secular equations in the Brillouin area (second section). (author)

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

    Directory of Open Access Journals (Sweden)

    Huanhuan Li

    2017-08-01

    Full Text Available 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

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

    Science.gov (United States)

    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

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

    Science.gov (United States)

    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.

  10. Van der Waals potentials between metal clusters and helium atoms obtained with density functional theory and linear response methods

    International Nuclear Information System (INIS)

    Liebrecht, M.

    2014-01-01

    The importance of van der Waals interactions in many diverse research fields such as, e. g., polymer science, nano--materials, structural biology, surface science and condensed matter physics created a high demand for efficient and accurate methods that can describe van der Waals interactions from first principles. These methods should be able to deal with large and complex systems to predict functions and properties of materials that are technologically and biologically relevant. Van der Waals interactions arise due to quantum mechanical correlation effects and finding appropriate models an numerical techniques to describe this type of interaction is still an ongoing challenge in electronic structure and condensed matter theory. This thesis introduces a new variational approach to obtain intermolecular interaction potentials between clusters and helium atoms by means of density functional theory and linear response methods. It scales almost linearly with the number of electrons and can therefore be applied to much larger systems than standard quantum chemistry techniques. The main focus of this work is the development of an ab-initio method to account for London dispersion forces, which are purely attractive and dominate the interaction of non--polar atoms and molecules at large distances. (author) [de

  11. Consensus of satellite cluster flight using an energy-matching optimal control method

    Science.gov (United States)

    Luo, Jianjun; Zhou, Liang; Zhang, Bo

    2017-11-01

    This paper presents an optimal control method for consensus of satellite cluster flight under a kind of energy matching condition. Firstly, the relation between energy matching and satellite periodically bounded relative motion is analyzed, and the satellite energy matching principle is applied to configure the initial conditions. Then, period-delayed errors are adopted as state variables to establish the period-delayed errors dynamics models of a single satellite and the cluster. Next a novel satellite cluster feedback control protocol with coupling gain is designed, so that the satellite cluster periodically bounded relative motion consensus problem (period-delayed errors state consensus problem) is transformed to the stability of a set of matrices with the same low dimension. Based on the consensus region theory in the research of multi-agent system consensus issues, the coupling gain can be obtained to satisfy the requirement of consensus region and decouple the satellite cluster information topology and the feedback control gain matrix, which can be determined by Linear quadratic regulator (LQR) optimal method. This method can realize the consensus of satellite cluster period-delayed errors, leading to the consistency of semi-major axes (SMA) and the energy-matching of satellite cluster. Then satellites can emerge the global coordinative cluster behavior. Finally the feasibility and effectiveness of the present energy-matching optimal consensus for satellite cluster flight is verified through numerical simulations.

  12. An Extended Affinity Propagation Clustering Method Based on Different Data Density Types

    Directory of Open Access Journals (Sweden)

    XiuLi Zhao

    2015-01-01

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

  13. Quantum

    CERN Document Server

    Al-Khalili, Jim

    2003-01-01

    In this lively look at quantum science, a physicist takes you on an entertaining and enlightening journey through the basics of subatomic physics. Along the way, he examines the paradox of quantum mechanics--beautifully mathematical in theory but confoundingly unpredictable in the real world. Marvel at the Dual Slit experiment as a tiny atom passes through two separate openings at the same time. Ponder the peculiar communication of quantum particles, which can remain in touch no matter how far apart. Join the genius jewel thief as he carries out a quantum measurement on a diamond without ever touching the object in question. Baffle yourself with the bizzareness of quantum tunneling, the equivalent of traveling partway up a hill, only to disappear then reappear traveling down the opposite side. With its clean, colorful layout and conversational tone, this text will hook you into the conundrum that is quantum mechanics.

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

    Energy Technology Data Exchange (ETDEWEB)

    Andrade-Santos, Felipe; Lima Neto, Gastao B.; Lagana, Tatiana F. [Departamento de Astronomia, Instituto de Astronomia, Geofisica e Ciencias Atmosfericas, Universidade de Sao Paulo, Geofisica e Ciencias Atmosfericas, Rua do Matao 1226, Cidade Universitaria, 05508-090 Sao Paulo, SP (Brazil)

    2012-02-20

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

  15. A quantum-classical simulation of a multi-surface multi-mode ...

    Indian Academy of Sciences (India)

    Multi surface multi mode quantum dynamics; parallelized quantum classical approach; TDDVR method. 1. ... cal simulation on molecular system is a great cha- llenge for ..... on a multiple core cluster with shared memory using. OpenMP based ...

  16. A Synthetic Approach to the Transfer Matrix Method in Classical and Quantum Physics

    Science.gov (United States)

    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…

  17. Proposal of Realization Restricted Quantum Game with Linear Optic Method

    International Nuclear Information System (INIS)

    Zhao Haijun; Fang Ximing

    2006-01-01

    We present a quantum game with the restricted strategic space and its realization with linear optical system, which can be played by two players who are separated remotely. This game can also be realized on any other quantum computers. We find that the constraint brings some interesting properties that are useful for making game models.

  18. High performance computing and quantum trajectory method in CPU and GPU systems

    International Nuclear Information System (INIS)

    Wiśniewska, Joanna; Sawerwain, Marek; Leoński, Wiesław

    2015-01-01

    Nowadays, a dynamic progress in computational techniques allows for development of various methods, which offer significant speed-up of computations, especially those related to the problems of quantum optics and quantum computing. In this work, we propose computational solutions which re-implement the quantum trajectory method (QTM) algorithm in modern parallel computation environments in which multi-core CPUs and modern many-core GPUs can be used. In consequence, new computational routines are developed in more effective way than those applied in other commonly used packages, such as Quantum Optics Toolbox (QOT) for Matlab or QuTIP for Python

  19. Investigation of the cluster formation in lithium niobate crystals by computer modeling method

    Energy Technology Data Exchange (ETDEWEB)

    Voskresenskii, V. M.; Starodub, O. R., E-mail: ol-star@mail.ru; Sidorov, N. V.; Palatnikov, M. N. [Russian Academy of Sciences, Tananaev Institute of Chemistry and Technology of Rare Earth Elements and Mineral Raw Materials, Kola Science Centre (Russian Federation)

    2017-03-15

    The processes occurring upon the formation of energetically equilibrium oxygen-octahedral clusters in the ferroelectric phase of a stoichiometric lithium niobate (LiNbO{sub 3}) crystal have been investigated by the computer modeling method within the semiclassical atomistic model. An energetically favorable cluster size (at which a structure similar to that of a congruent crystal is organized) is shown to exist. A stoichiometric cluster cannot exist because of the electroneutrality loss. The most energetically favorable cluster is that with a Li/Nb ratio of about 0.945, a value close to the lithium-to-niobium ratio for a congruent crystal.

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

    Science.gov (United States)

    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. An incremental DPMM-based method for trajectory clustering, modeling, and retrieval.

    Science.gov (United States)

    Hu, Weiming; Li, Xi; Tian, Guodong; Maybank, Stephen; Zhang, Zhongfei

    2013-05-01

    Trajectory analysis is the basis for many applications, such as indexing of motion events in videos, activity recognition, and surveillance. In this paper, the Dirichlet process mixture model (DPMM) is applied to trajectory clustering, modeling, and retrieval. We propose an incremental version of a DPMM-based clustering algorithm and apply it to cluster trajectories. An appropriate number of trajectory clusters is determined automatically. When trajectories belonging to new clusters arrive, the new clusters can be identified online and added to the model without any retraining using the previous data. A time-sensitive Dirichlet process mixture model (tDPMM) is applied to each trajectory cluster for learning the trajectory pattern which represents the time-series characteristics of the trajectories in the cluster. Then, a parameterized index is constructed for each cluster. A novel likelihood estimation algorithm for the tDPMM is proposed, and a trajectory-based video retrieval model is developed. The tDPMM-based probabilistic matching method and the DPMM-based model growing method are combined to make the retrieval model scalable and adaptable. Experimental comparisons with state-of-the-art algorithms demonstrate the effectiveness of our algorithm.

  2. Classical-processing and quantum-processing signal separation methods for qubit uncoupling

    Science.gov (United States)

    Deville, Yannick; Deville, Alain

    2012-12-01

    The Blind Source Separation problem consists in estimating a set of unknown source signals from their measured combinations. It was only investigated in a non-quantum framework up to now. We propose its first quantum extensions. We thus introduce the Quantum Source Separation field, investigating both its blind and non-blind configurations. More precisely, we show how to retrieve individual quantum bits (qubits) only from the global state resulting from their undesired coupling. We consider cylindrical-symmetry Heisenberg coupling, which e.g. occurs when two electron spins interact through exchange. We first propose several qubit uncoupling methods which typically measure repeatedly the coupled quantum states resulting from individual qubits preparations, and which then statistically process the classical data provided by these measurements. Numerical tests prove the effectiveness of these methods. We then derive a combination of quantum gates for performing qubit uncoupling, thus avoiding repeated qubit preparations and irreversible measurements.

  3. Performance Analysis of Entropy Methods on K Means in Clustering Process

    Science.gov (United States)

    Dicky Syahputra Lubis, Mhd.; Mawengkang, Herman; Suwilo, Saib

    2017-12-01

    K Means is a non-hierarchical data clustering method that attempts to partition existing data into one or more clusters / groups. This method partitions the data into clusters / groups so that data that have the same characteristics are grouped into the same cluster and data that have different characteristics are grouped into other groups.The purpose of this data clustering is to minimize the objective function set in the clustering process, which generally attempts to minimize variation within a cluster and maximize the variation between clusters. However, the main disadvantage of this method is that the number k is often not known before. Furthermore, a randomly chosen starting point may cause two points to approach the distance to be determined as two centroids. Therefore, for the determination of the starting point in K Means used entropy method where this method is a method that can be used to determine a weight and take a decision from a set of alternatives. Entropy is able to investigate the harmony in discrimination among a multitude of data sets. Using Entropy criteria with the highest value variations will get the highest weight. Given this entropy method can help K Means work process in determining the starting point which is usually determined at random. Thus the process of clustering on K Means can be more quickly known by helping the entropy method where the iteration process is faster than the K Means Standard process. Where the postoperative patient dataset of the UCI Repository Machine Learning used and using only 12 data as an example of its calculations is obtained by entropy method only with 2 times iteration can get the desired end result.

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

    Science.gov (United States)

    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.

  5. Quantum Monte-Carlo programming for atoms, molecules, clusters, and solids

    International Nuclear Information System (INIS)

    Schattke, Wolfgang; Diez Muino, Ricardo

    2013-01-01

    This is a book that initiates the reader into the basic concepts and practical applications of Quantum Monte Carlo. Because of the simplicity of its theoretical concept, the authors focus on the variational Quantum Monte Carlo scheme. The reader is enabled to proceed from simple examples as the hydrogen atom to advanced ones as the Lithium solid. In between, several intermediate steps are introduced, including the Hydrogen molecule (2 electrons), the Lithium atom (3 electrons) and expanding to an arbitrary number of electrons to finally treat the three-dimensional periodic array of Lithium atoms in a crystal. The book is unique, because it provides both theory and numerical programs. It pedagogically explains how to transfer into computational tools what is usually described in a theoretical textbook. It also includes the detailed physical understanding of methodology that cannot be found in a code manual. The combination of both aspects allows the reader to assimilate the fundamentals of Quantum Monte Carlo not only by reading but also by practice.

  6. PARTIAL TRAINING METHOD FOR HEURISTIC ALGORITHM OF POSSIBLE CLUSTERIZATION UNDER UNKNOWN NUMBER OF CLASSES

    Directory of Open Access Journals (Sweden)

    D. A. Viattchenin

    2009-01-01

    Full Text Available A method for constructing a subset of labeled objects which is used in a heuristic algorithm of possible  clusterization with partial  training is proposed in the  paper.  The  method  is  based  on  data preprocessing by the heuristic algorithm of possible clusterization using a transitive closure of a fuzzy tolerance. Method efficiency is demonstrated by way of an illustrative example.

  7. Refined tropical curve counts and canonical bases for quantum cluster algebras

    DEFF Research Database (Denmark)

    Mandel, Travis

    We express the (quantizations of the) Gross-Hacking-Keel-Kontsevich canonical bases for cluster algebras in terms of certain (Block-Göttsche) weighted counts of tropical curves. In the process, we obtain via scattering diagram techniques a new invariance result for these Block-Göttsche counts....

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

    Energy Technology Data Exchange (ETDEWEB)

    Wahlen-Strothman, J. M. [Rice Univ., Houston, TX (United States); Henderson, T. H. [Rice Univ., Houston, TX (United States); Hermes, M. R. [Rice Univ., Houston, TX (United States); Degroote, M. [Rice Univ., Houston, TX (United States); Qiu, Y. [Rice Univ., Houston, TX (United States); Zhao, J. [Rice Univ., Houston, TX (United States); Dukelsky, J. [Consejo Superior de Investigaciones Cientificas (CSIC), Madrid (Spain). Inst. de Estructura de la Materia; Scuseria, G. E. [Rice Univ., Houston, TX (United States)

    2018-01-03

    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.

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

    International Nuclear Information System (INIS)

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

    2015-01-01

    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 cluster , average of minimum distance—AMINDIST cluster ) and the area overlap measure (AOM 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 tenfold cross

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

    Energy Technology Data Exchange (ETDEWEB)

    Siegel, Michael H.; Porterfield, Blair L.; Linevsky, Jacquelyn S.; Bond, Howard E.; Hoversten, Erik A.; Berrier, Joshua L.; Gronwall, Caryl A. [Department of Astronomy and Astrophysics, The Pennsylvania State University, 525 Davey Laboratory, University Park, PA 16802 (United States); Holland, Stephen T. [Space Telescope Science Institute, 3700 San Martin Drive, Baltimore, MD 21218 (United States); Breeveld, Alice A. [Mullard Space Science Laboratory, University College London, Holmbury St. Mary, Dorking, Surrey RH5 6NT (United Kingdom); Brown, Peter J., E-mail: siegel@astro.psu.edu, E-mail: blp14@psu.edu, E-mail: heb11@psu.edu, E-mail: caryl@astro.psu.edu, E-mail: sholland@stsci.edu, E-mail: aab@mssl.ucl.ac.uk, E-mail: grbpeter@yahoo.com [George P. and Cynthia Woods Mitchell Institute for Fundamental Physics and Astronomy, Texas A. and M. University, Department of Physics and Astronomy, 4242 TAMU, College Station, TX 77843 (United States)

    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.

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

    International Nuclear Information System (INIS)

    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.

    2014-01-01

    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.

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

    Science.gov (United States)

    Grimme, Stefan; Steinmetz, Marc; Korth, Martin

    2007-03-16

    The reaction energies for 34 typical organic isomerizations including oxygen and nitrogen heteroatoms are investigated with modern quantum chemical methods that have the perspective of also being applicable to large systems. The experimental reaction enthalpies are corrected for vibrational and thermal effects, and the thus derived "experimental" reaction energies are compared to corresponding theoretical data. A series of standard AO basis sets in combination with second-order perturbation theory (MP2, SCS-MP2), conventional density functionals (e.g., PBE, TPSS, B3-LYP, MPW1K, BMK), and new perturbative functionals (B2-PLYP, mPW2-PLYP) are tested. In three cases, obvious errors of the experimental values could be detected, and accurate coupled-cluster [CCSD(T)] reference values have been used instead. It is found that only triple-zeta quality AO basis sets provide results close enough to the basis set limit and that sets like the popular 6-31G(d) should be avoided in accurate work. Augmentation of small basis sets with diffuse functions has a notable effect in B3-LYP calculations that is attributed to intramolecular basis set superposition error and covers basic deficiencies of the functional. The new methods based on perturbation theory (SCS-MP2, X2-PLYP) are found to be clearly superior to many other approaches; that is, they provide mean absolute deviations of less than 1.2 kcal mol-1 and only a few (computational thermochemistry methods.

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

    International Nuclear Information System (INIS)

    Wu, Xia; Cheng, Wen

    2014-01-01

    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. Hydration structure and dynamics of a hydroxide ion in water clusters of varying size and temperature: Quantum chemical and ab initio molecular dynamics studies

    International Nuclear Information System (INIS)

    Bankura, Arindam; Chandra, Amalendu

    2012-01-01

    Highlights: ► A theoretical study of hydroxide ion-water clusters is carried for varying cluster size and temperature. ► The structures of OH − (H 2 O) n are found out through quantum chemical calculations for n = 4, 8, 16 and 20. ► The finite temperature behavior of the clusters is studied through ab initio dynamical simulations. ► The spectral features of OH modes (deuterated) and their dependence on hydrogen bonding states of water are discussed. ► The mechanism and kinetics of proton transfer processes in these anionic clusters are also investigated. - Abstract: We have investigated the hydration structure and dynamics of OH − (H 2 O) n clusters (n = 4, 8, 16 and 20) by means of quantum chemical and ab initio molecular dynamics calculations. Quantum chemical calculations reveal that the solvation structure of the hydroxide ion transforms from three and four-coordinated surface states to five-coordinated interior state with increase in cluster size. Several other isomeric structures with energies not very different from the most stable isomer are also found. Ab initio simulations show that the most probable configurations at higher temperatures need not be the lowest energy isomeric structure. The rates of proton transfer in these clusters are found to be slower than that in bulk water. The vibrational spectral calculations reveal distinct features for free OH (deuterated) stretch modes of water in different hydrogen bonding states. Effects of temperature on the structural and dynamical properties are also investigated for the largest cluster considered here.

  15. Heuristic methods using grasp, path relinking and variable neighborhood search for the clustered traveling salesman problem

    Directory of Open Access Journals (Sweden)

    Mário Mestria

    2013-08-01

    Full Text Available The Clustered Traveling Salesman Problem (CTSP is a generalization of the Traveling Salesman Problem (TSP in which the set of vertices is partitioned into disjoint clusters and objective is to find a minimum cost Hamiltonian cycle such that the vertices of each cluster are visited contiguously. The CTSP is NP-hard and, in this context, we are proposed heuristic methods for the CTSP using GRASP, Path Relinking and Variable Neighborhood Descent (VND. The heuristic methods were tested using Euclidean instances with up to 2000 vertices and clusters varying between 4 to 150 vertices. The computational tests were performed to compare the performance of the heuristic methods with an exact algorithm using the Parallel CPLEX software. The computational results showed that the hybrid heuristic method using VND outperforms other heuristic methods.

  16. Clustering and training set selection methods for improving the accuracy of quantitative laser induced breakdown spectroscopy

    International Nuclear Information System (INIS)

    Anderson, Ryan B.; Bell, James F.; Wiens, Roger C.; Morris, Richard V.; Clegg, Samuel M.

    2012-01-01

    We investigated five clustering and training set selection methods to improve the accuracy of quantitative chemical analysis of geologic samples by laser induced breakdown spectroscopy (LIBS) using partial least squares (PLS) regression. The LIBS spectra were previously acquired for 195 rock slabs and 31 pressed powder geostandards under 7 Torr CO 2 at a stand-off distance of 7 m at 17 mJ per pulse to simulate the operational conditions of the ChemCam LIBS instrument on the Mars Science Laboratory Curiosity rover. The clustering and training set selection methods, which do not require prior knowledge of the chemical composition of the test-set samples, are based on grouping similar spectra and selecting appropriate training spectra for the partial least squares (PLS2) model. These methods were: (1) hierarchical clustering of the full set of training spectra and selection of a subset for use in training; (2) k-means clustering of all spectra and generation of PLS2 models based on the training samples within each cluster; (3) iterative use of PLS2 to predict sample composition and k-means clustering of the predicted compositions to subdivide the groups of spectra; (4) soft independent modeling of class analogy (SIMCA) classification of spectra, and generation of PLS2 models based on the training samples within each class; (5) use of Bayesian information criteria (BIC) to determine an optimal number of clusters and generation of PLS2 models based on the training samples within each cluster. The iterative method and the k-means method using 5 clusters showed the best performance, improving the absolute quadrature root mean squared error (RMSE) by ∼ 3 wt.%. The statistical significance of these improvements was ∼ 85%. Our results show that although clustering methods can modestly improve results, a large and diverse training set is the most reliable way to improve the accuracy of quantitative LIBS. In particular, additional sulfate standards and specifically

  17. Mathematical methods in physics distributions, Hilbert space operators, variational methods, and applications in quantum physics

    CERN Document Server

    Blanchard, Philippe

    2015-01-01

    The second edition of this textbook presents the basic mathematical knowledge and skills that are needed for courses on modern theoretical physics, such as those on quantum mechanics, classical and quantum field theory, and related areas.  The authors stress that learning mathematical physics is not a passive process and include numerous detailed proofs, examples, and over 200 exercises, as well as hints linking mathematical concepts and results to the relevant physical concepts and theories.  All of the material from the first edition has been updated, and five new chapters have been added on such topics as distributions, Hilbert space operators, and variational methods.   The text is divided into three main parts. Part I is a brief introduction to distribution theory, in which elements from the theories of ultradistributions and hyperfunctions are considered in addition to some deeper results for Schwartz distributions, thus providing a comprehensive introduction to the theory of generalized functions. P...

  18. Minimization of Ion-Solvent Clusters in Gel Electrolytes Containing Graphene Oxide Quantum Dots for Lithium-Ion Batteries.

    Science.gov (United States)

    Chen, Yen-Ming; Hsu, Shih-Ting; Tseng, Yu-Hsien; Yeh, Te-Fu; Hou, Sheng-Shu; Jan, Jeng-Shiung; Lee, Yuh-Lang; Teng, Hsisheng

    2018-03-01

    This study uses graphene oxide quantum dots (GOQDs) to enhance the Li + -ion mobility of a gel polymer electrolyte (GPE) for lithium-ion batteries (LIBs). The GPE comprises a framework of poly(acrylonitrile-co-vinylacetate) blended with poly(methyl methacrylate) and a salt LiPF 6 solvated in carbonate solvents. The GOQDs, which function as acceptors, are small (3-11 nm) and well dispersed in the polymer framework. The GOQDs suppress the formation of ion-solvent clusters and immobilize PF6- anions, affording the GPE a high ionic conductivity and a high Li + -ion transference number (0.77). When assembled into Li|electrolyte|LiFePO 4 batteries, the GPEs containing GOQDs preserve the battery capacity at high rates (up to 20 C) and exhibit 100% capacity retention after 500 charge-discharge cycles. Smaller GOQDs are more effective in GPE performance enhancement because of the higher dispersion of QDs. The minimization of both the ion-solvent clusters and degree of Li + -ion solvation in the GPEs with GOQDs results in even plating and stripping of the Li-metal anode; therefore, Li dendrite formation is suppressed during battery operation. This study demonstrates a strategy of using small GOQDs with tunable properties to effectively modulate ion-solvent coordination in GPEs and thus improve the performance and lifespan of LIBs. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Thermodynamics of Small Alkali Metal Halide Cluster Ions: Comparison of Classical Molecular Simulations with Experiment and Quantum Chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Vlcek, Lukas [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Uhlik, Filip [Charles Univ., Prague (Czech Republic); Moucka, Filip [Purkinje Univ. (Czech Republic); Nezbeda, Ivo [Purkinje Univ. (Czech Republic); Academy of Sciences of the Czech Republic (ASCR), Prague (Czech Republic); Chialvo, Ariel A. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

    2015-12-16

    We evaluate the ability of selected classical molecular models to describe the thermodynamic and structural aspects of gas-phase hydration of alkali halide ions and the formation of small water clusters. To understand the effect of many-body interactions (polarization) and charge penetration effects on the accuracy of a force field, we perform Monte Carlo simulations with three rigid water models using different functional forms to account for these effects: (i) point charge non-polarizable SPC/E, (ii) Drude point charge polarizable SWM4- DP, and (iii) Drude Gaussian charge polarizable BK3. Model predictions are compared with experimental Gibbs free energies and enthalpies of ion hydration, and with microscopic structural properties obtained from quantum DFT calculations. We find that all three models provide comparable predictions for pure water clusters and cation hydration, but differ significantly in their description of anion hydration. None of the investigated classical force fields can consistently and quantitatively reproduce the experimental gas phase hydration thermodynamics. The outcome of this study highlights the relation between the functional form that describes the effective intermolecular interactions and the accuracy of the resulting ion hydration properties.

  20. Indium clustering in a-plane InGaN quantum wells as evidenced by atom probe tomography

    International Nuclear Information System (INIS)

    Tang, Fengzai; Zhu, Tongtong; Oehler, Fabrice; Fu, Wai Yuen; Griffiths, James T.; Massabuau, Fabien C.-P.; Kappers, Menno J.; Oliver, Rachel A.; Martin, Tomas L.; Bagot, Paul A. J.; Moody, Michael P.

    2015-01-01

    Atom probe tomography (APT) has been used to characterize the distribution of In atoms within non-polar a-plane InGaN quantum wells (QWs) grown on a GaN pseudo-substrate produced using epitaxial lateral overgrowth. Application of the focused ion beam microscope enabled APT needles to be prepared from the low defect density regions of the grown sample. A complementary analysis was also undertaken on QWs having comparable In contents grown on polar c-plane sample pseudo-substrates. Both frequency distribution and modified nearest neighbor analyses indicate a statistically non-randomized In distribution in the a-plane QWs, but a random distribution in the c-plane QWs. This work not only provides insights into the structure of non-polar a-plane QWs but also shows that APT is capable of detecting as-grown nanoscale clustering in InGaN and thus validates the reliability of earlier APT analyses of the In distribution in c-plane InGaN QWs which show no such clustering

  1. Indium clustering in a-plane InGaN quantum wells as evidenced by atom probe tomography

    Energy Technology Data Exchange (ETDEWEB)

    Tang, Fengzai; Zhu, Tongtong; Oehler, Fabrice; Fu, Wai Yuen; Griffiths, James T.; Massabuau, Fabien C.-P.; Kappers, Menno J.; Oliver, Rachel A., E-mail: rao28@cam.ac.uk [Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS (United Kingdom); Martin, Tomas L.; Bagot, Paul A. J.; Moody, Michael P., E-mail: michael.moody@materials.ox.ac.uk [Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH (United Kingdom)

    2015-02-16

    Atom probe tomography (APT) has been used to characterize the distribution of In atoms within non-polar a-plane InGaN quantum wells (QWs) grown on a GaN pseudo-substrate produced using epitaxial lateral overgrowth. Application of the focused ion beam microscope enabled APT needles to be prepared from the low defect density regions of the grown sample. A complementary analysis was also undertaken on QWs having comparable In contents grown on polar c-plane sample pseudo-substrates. Both frequency distribution and modified nearest neighbor analyses indicate a statistically non-randomized In distribution in the a-plane QWs, but a random distribution in the c-plane QWs. This work not only provides insights into the structure of non-polar a-plane QWs but also shows that APT is capable of detecting as-grown nanoscale clustering in InGaN and thus validates the reliability of earlier APT analyses of the In distribution in c-plane InGaN QWs which show no such clustering.

  2. Efficient nonparametric and asymptotic Bayesian model selection methods for attributed graph clustering

    KAUST Repository

    Xu, Zhiqiang

    2017-02-16

    Attributed graph clustering, also known as community detection on attributed graphs, attracts much interests recently due to the ubiquity of attributed graphs in real life. Many existing algorithms have been proposed for this problem, which are either distance based or model based. However, model selection in attributed graph clustering has not been well addressed, that is, most existing algorithms assume the cluster number to be known a priori. In this paper, we propose two efficient approaches for attributed graph clustering with automatic model selection. The first approach is a popular Bayesian nonparametric method, while the second approach is an asymptotic method based on a recently proposed model selection criterion, factorized information criterion. Experimental results on both synthetic and real datasets demonstrate that our approaches for attributed graph clustering with automatic model selection significantly outperform the state-of-the-art algorithm.

  3. Efficient nonparametric and asymptotic Bayesian model selection methods for attributed graph clustering

    KAUST Repository

    Xu, Zhiqiang; Cheng, James; Xiao, Xiaokui; Fujimaki, Ryohei; Muraoka, Yusuke

    2017-01-01

    Attributed graph clustering, also known as community detection on attributed graphs, attracts much interests recently due to the ubiquity of attributed graphs in real life. Many existing algorithms have been proposed for this problem, which are either distance based or model based. However, model selection in attributed graph clustering has not been well addressed, that is, most existing algorithms assume the cluster number to be known a priori. In this paper, we propose two efficient approaches for attributed graph clustering with automatic model selection. The first approach is a popular Bayesian nonparametric method, while the second approach is an asymptotic method based on a recently proposed model selection criterion, factorized information criterion. Experimental results on both synthetic and real datasets demonstrate that our approaches for attributed graph clustering with automatic model selection significantly outperform the state-of-the-art algorithm.

  4. Applications of the infinite momentum method to quantum electrodynamics and bound state problem

    International Nuclear Information System (INIS)

    Brodsky, S.J.

    1973-01-01

    It is shown that the infinite momentum method is a valid and useful calculational alternative to standard perturbation theory methods. The most exciting future applications may be in bound state problems in quantum electrodynamics

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

    Science.gov (United States)

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

    2016-01-01

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

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

    Science.gov (United States)

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

    2016-01-01

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

  7. One-way quantum computing in superconducting circuits

    Science.gov (United States)

    Albarrán-Arriagada, F.; Alvarado Barrios, G.; Sanz, M.; Romero, G.; Lamata, L.; Retamal, J. C.; Solano, E.

    2018-03-01

    We propose a method for the implementation of one-way quantum computing in superconducting circuits. Measurement-based quantum computing is a universal quantum computation paradigm in which an initial cluster state provides the quantum resource, while the iteration of sequential measurements and local rotations encodes the quantum algorithm. Up to now, technical constraints have limited a scalable approach to this quantum computing alternative. The initial cluster state can be generated with available controlled-phase gates, while the quantum algorithm makes use of high-fidelity readout and coherent feedforward. With current technology, we estimate that quantum algorithms with above 20 qubits may be implemented in the path toward quantum supremacy. Moreover, we propose an alternative initial state with properties of maximal persistence and maximal connectedness, reducing the required resources of one-way quantum computing protocols.

  8. Cluster cosmological analysis with X ray instrumental observables: introduction and testing of AsPIX method

    International Nuclear Information System (INIS)

    Valotti, Andrea

    2016-01-01

    Cosmology is one of the fundamental pillars of astrophysics, as such it contains many unsolved puzzles. To investigate some of those puzzles, we analyze X-ray surveys of galaxy clusters. These surveys are possible thanks to the bremsstrahlung emission of the intra-cluster medium. The simultaneous fit of cluster counts as a function of mass and distance provides an independent measure of cosmological parameters such as Ω m , σ s , and the dark energy equation of state w0. A novel approach to cosmological analysis using galaxy cluster data, called top-down, was developed in N. Clerc et al. (2012). This top-down approach is based purely on instrumental observables that are considered in a two-dimensional X-ray color-magnitude diagram. The method self-consistently includes selection effects and scaling relationships. It also provides a means of bypassing the computation of individual cluster masses. My work presents an extension of the top-down method by introducing the apparent size of the cluster, creating a three-dimensional X-ray cluster diagram. The size of a cluster is sensitive to both the cluster mass and its angular diameter, so it must also be included in the assessment of selection effects. The performance of this new method is investigated using a Fisher analysis. In parallel, I have studied the effects of the intrinsic scatter in the cluster size scaling relation on the sample selection as well as on the obtained cosmological parameters. To validate the method, I estimate uncertainties of cosmological parameters with MCMC method Amoeba minimization routine and using two simulated XMM surveys that have an increasing level of complexity. The first simulated survey is a set of toy catalogues of 100 and 10000 deg 2 , whereas the second is a 1000 deg 2 catalogue that was generated using an Aardvark semi-analytical N-body simulation. This comparison corroborates the conclusions of the Fisher analysis. In conclusion, I find that a cluster diagram that accounts

  9. Towards a unified developments of cluster science

    International Nuclear Information System (INIS)

    Wang Guanghou

    1998-01-01

    In the development of cluster science many concepts and methods have been introduced from nuclear physics, condensed matter physics and quantum chemistry, forming an interdisciplinary field between atomic and molecular physics on the one hand and condensed matter physics on the other hand. Recent achievements in the study of the structures and properties of clusters are reviewed in comparison with those of nuclei and quantum dots

  10. Quantum chemical analysis of thermodynamics of 2D cluster formation of alkanes at the water/vapor interface in the presence of aliphatic alcohols.

    Science.gov (United States)

    Vysotsky, Yu B; Kartashynska, E S; Belyaeva, E A; Fainerman, V B; Vollhardt, D; Miller, R

    2015-11-21

    Using the quantum chemical semi-empirical PM3 method it is shown that aliphatic alcohols favor the spontaneous clusterization of vaporous alkanes at the water surface due to the change of adsorption from the barrier to non-barrier mechanism. A theoretical model of the non-barrier mechanism for monolayer formation is developed. In the framework of this model alcohols (or any other surfactants) act as 'floats', which interact with alkane molecules of the vapor phase using their hydrophobic part, whereas the hydrophilic part is immersed into the water phase. This results in a significant increase of contact effectiveness of alkanes with the interface during the adsorption and film formation. The obtained results are in good agreement with the existing experimental data. To test the model the thermodynamic and structural parameters of formation and clusterization are calculated for vaporous alkanes C(n)H(2n+2) (n(CH3) = 6-16) at the water surface in the presence of aliphatic alcohols C(n)H(2n+1)OH (n(OH) = 8-16) at 298 K. It is shown that the values of clusterization enthalpy, entropy and Gibbs' energy per one monomer of the cluster depend on the chain lengths of corresponding alcohols and alkanes, the alcohol molar fraction in the monolayers formed, and the shift of the alkane molecules with respect to the alcohol molecules Δn. Two possible competitive structures of mixed 2D film alkane-alcohol are considered: 2D films 1 with single alcohol molecules enclosed by alkane molecules (the alcohols do not form domains) and 2D films 2 that contain alcohol domains enclosed by alkane molecules. The formation of the alkane films of the first type is nearly independent of the surfactant type present at the interface, but depends on their molar fraction in the monolayer formed and the chain length of the compounds participating in the clusterization, whereas for the formation of the films of the second type the interaction between the hydrophilic parts of the surfactant is

  11. Simple method for sub-diffraction resolution imaging of cellular structures on standard confocal microscopes by three-photon absorption of quantum dots.

    Directory of Open Access Journals (Sweden)

    Anje Sporbert

    Full Text Available This study describes a simple technique that improves a recently developed 3D sub-diffraction imaging method based on three-photon absorption of commercially available quantum dots. The method combines imaging of biological samples via tri-exciton generation in quantum dots with deconvolution and spectral multiplexing, resulting in a novel approach for multi-color imaging of even thick biological samples at a 1.4 to 1.9-fold better spatial resolution. This approach is realized on a conventional confocal microscope equipped with standard continuous-wave lasers. We demonstrate the potential of multi-color tri-exciton imaging of quantum dots combined with deconvolution on viral vesicles in lentivirally transduced cells as well as intermediate filaments in three-dimensional clusters of mouse-derived neural stem cells (neurospheres and dense microtubuli arrays in myotubes formed by stacks of differentiated C2C12 myoblasts.

  12. New method for control over exciton states in quantum wells

    International Nuclear Information System (INIS)

    Maslov, A Yu; Proshina, O V

    2010-01-01

    The theoretical study of the exciton states in the quantum well is performed with regard to the distinctions of the dielectric properties of quantum well and barrier materials. The strong exciton-phonon interaction is shown to be possible in materials with high ionicity. This leads to the essential modification of the exciton states. The relationship between the exciton binding energy, along with oscillator strength and the barrier material dielectric properties is found. This suggests the feasibility of the exciton spectrum parameter control by the choice of the barrier material. It is shown that such exciton spectrum engineering also is possible in the quantum wells based on the materials with low ionicity. The reason is the dielectric confinement effect in the quantum wells.

  13. Quantum image pseudocolor coding based on the density-stratified method

    Science.gov (United States)

    Jiang, Nan; Wu, Wenya; Wang, Luo; Zhao, Na

    2015-05-01

    Pseudocolor processing is a branch of image enhancement. It dyes grayscale images to color images to make the images more beautiful or to highlight some parts on the images. This paper proposes a quantum image pseudocolor coding scheme based on the density-stratified method which defines a colormap and changes the density value from gray to color parallel according to the colormap. Firstly, two data structures: quantum image GQIR and quantum colormap QCR are reviewed or proposed. Then, the quantum density-stratified algorithm is presented. Based on them, the quantum realization in the form of circuits is given. The main advantages of the quantum version for pseudocolor processing over the classical approach are that it needs less memory and can speed up the computation. Two kinds of examples help us to describe the scheme further. Finally, the future work are analyzed.

  14. A clustering based method to evaluate soil corrosivity for pipeline external integrity management

    International Nuclear Information System (INIS)

    Yajima, Ayako; Wang, Hui; Liang, Robert Y.; Castaneda, Homero

    2015-01-01

    One important category of transportation infrastructure is underground pipelines. Corrosion of these buried pipeline systems may cause pipeline failures with the attendant hazards of property loss and fatalities. Therefore, developing the capability to estimate the soil corrosivity is important for designing and preserving materials and for risk assessment. The deterioration rate of metal is highly influenced by the physicochemical characteristics of a material and the environment of its surroundings. In this study, the field data obtained from the southeast region of Mexico was examined using various data mining techniques to determine the usefulness of these techniques for clustering soil corrosivity level. Specifically, the soil was classified into different corrosivity level clusters by k-means and Gaussian mixture model (GMM). In terms of physical space, GMM shows better separability; therefore, the distributions of the material loss of the buried petroleum pipeline walls were estimated via the empirical density within GMM clusters. The soil corrosivity levels of the clusters were determined based on the medians of metal loss. The proposed clustering method was demonstrated to be capable of classifying the soil into different levels of corrosivity severity. - Highlights: • The clustering approach is applied to the data extracted from a real-life pipeline system. • Soil properties in the right-of-way are analyzed via clustering techniques to assess corrosivity. • GMM is selected as the preferred method for detecting the hidden pattern of in-situ data. • K–W test is performed for significant difference of corrosivity level between clusters

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

    Science.gov (United States)

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

    2015-01-01

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

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

    Directory of Open Access Journals (Sweden)

    Nicoló Musmeci

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

  17. Analytic methods for field induced tunneling in quantum wells

    Indian Academy of Sciences (India)

    Analytic methods for field induced tunneling in quantum wells with arbitrary potential profiles ... Electric field induced tunneling is studied in three different types of quantum wells by solving time-independent effective mass ... Current Issue : Vol.

  18. Trend analysis using non-stationary time series clustering based on the finite element method

    Science.gov (United States)

    Gorji Sefidmazgi, M.; Sayemuzzaman, M.; Homaifar, A.; Jha, M. K.; Liess, S.

    2014-05-01

    In order to analyze low-frequency variability of climate, it is useful to model the climatic time series with multiple linear trends and locate the times of significant changes. In this paper, we have used non-stationary time series clustering to find change points in the trends. Clustering in a multi-dimensional non-stationary time series is challenging, since the problem is mathematically ill-posed. Clustering based on the finite element method (FEM) is one of the methods that can analyze multidimensional time series. One important attribute of this method is that it is not dependent on any statistical assumption and does not need local stationarity in the time series. In this paper, it is shown how the FEM-clustering method can be used to locate change points in the trend of temperature time series from in situ observations. This method is applied to the temperature time series of North Carolina (NC) and the results represent region-specific climate variability despite higher frequency harmonics in climatic time series. Next, we investigated the relationship between the climatic indices with the clusters/trends detected based on this clustering method. It appears that the natural variability of climate change in NC during 1950-2009 can be explained mostly by AMO and solar activity.

  19. Scholar-activating teaching materials for quantum physics. Pt. 2. Basic facts of quantum physics and heuristic methods

    International Nuclear Information System (INIS)

    Huebel, Horst

    2010-01-01

    Traditionally in the center of interest on quantum physics referring to schools the question lies, whether electrons and photons are now particles or waves, a question, which is often characterized by the phrase ''wave-particle dualism'', which notoriously not exists in its original meaning. Against that by the author - basing on important preparatory works of Kueblbeck and Mueller - a new concept for the treatment of quantum physics for the school was proposed, which puts ''basic facts'' in the foreground, comparable with the Kueblbeck-Mueller ''characteristic features''. The ''basic facts'' are similar to axioms of quantum physics, by means of which a large number of experiments and phenomena can be ''explained'' at least qualitatively - in a heuristic way -. Instead of the so-called ''wave-particle dualism'' here uncertainty and complementarity are put in the foreground. The new concept is in the Internet under http://www.forphys.de extensively presented with many further materials. In the partial volumes of this publication manifold and carefully elaborated teaching materials are presented, by means of which scholars can get themselves the partial set of quantum physics referring to schools by different methods like learn at stations, short referates, Internet research, group puzzle, the query-sheet or the card-index method etc. In the present 2. part materials for the ''basic facts'' of quantum physics are prepared, by which also modern experiments can be interpreted. Here deals it with the getting of knowledge and application of the ''basic Facts''. This pursues also by real scholar experiments, simulations and analogy tests. The scholars obtain so more simply than generally a deeper insight in quantum physics.

  20. Phenotypic clustering: a novel method for microglial morphology analysis.

    Science.gov (United States)

    Verdonk, Franck; Roux, Pascal; Flamant, Patricia; Fiette, Laurence; Bozza, Fernando A; Simard, Sébastien; Lemaire, Marc; Plaud, Benoit; Shorte, Spencer L; Sharshar, Tarek; Chrétien, Fabrice; Danckaert, Anne

    2016-06-17

    Microglial cells are tissue-resident macrophages of the central nervous system. They are extremely dynamic, sensitive to their microenvironment and present a characteristic complex and heterogeneous morphology and distribution within the brain tissue. Many experimental clues highlight a strong link between their morphology and their function in response to aggression. However, due to their complex "dendritic-like" aspect that constitutes the major pool of murine microglial cells and their dense network, precise and powerful morphological studies are not easy to realize and complicate correlation with molecular or clinical parameters. Using the knock-in mouse model CX3CR1(GFP/+), we developed a 3D automated confocal tissue imaging system coupled with morphological modelling of many thousands of microglial cells revealing precise and quantitative assessment of major cell features: cell density, cell body area, cytoplasm area and number of primary, secondary and tertiary processes. We determined two morphological criteria that are the complexity index (CI) and the covered environment area (CEA) allowing an innovative approach lying in (i) an accurate and objective study of morphological changes in healthy or pathological condition, (ii) an in situ mapping of the microglial distribution in different neuroanatomical regions and (iii) a study of the clustering of numerous cells, allowing us to discriminate different sub-populations. Our results on more than 20,000 cells by condition confirm at baseline a regional heterogeneity of the microglial distribution and phenotype that persists after induction of neuroinflammation by systemic injection of lipopolysaccharide (LPS). Using clustering analysis, we highlight that, at resting state, microglial cells are distributed in four microglial sub-populations defined by their CI and CEA with a regional pattern and a specific behaviour after challenge. Our results counteract the classical view of a homogenous regional resting

  1. Modeling electronic defects in La2CuO4 and LiCl using embedded quantum cluster methodology

    International Nuclear Information System (INIS)

    Grimes, R.W.; Shluger, A.L.; Baetzold, R.; Catlow, C.R.A.

    1991-01-01

    By exploiting recent developments in computer simulation methods the authors modeled the behavior of hole states in La 2 CuO 4 and excited state defects such as the exciton in LiCl. The authors methodology employs a Hartree-Fock cluster embedded in a classical surround. Although the method is discussed with respect to the hole and exciton defects in particular, the scope of the talk includes other material problems currently being investigated by this method. Thus, the types of problems for which the method are appropriate are illustrated and the present limitations are discussed

  2. Correction for dispersion and Coulombic interactions in molecular clusters with density functional derived methods: Application to polycyclic aromatic hydrocarbon clusters

    Science.gov (United States)

    Rapacioli, Mathias; Spiegelman, Fernand; Talbi, Dahbia; Mineva, Tzonka; Goursot, Annick; Heine, Thomas; Seifert, Gotthard

    2009-06-01

    The density functional based tight binding (DFTB) is a semiempirical method derived from the density functional theory (DFT). It inherits therefore its problems in treating van der Waals clusters. A major error comes from dispersion forces, which are poorly described by commonly used DFT functionals, but which can be accounted for by an a posteriori treatment DFT-D. This correction is used for DFTB. The self-consistent charge (SCC) DFTB is built on Mulliken charges which are known to give a poor representation of Coulombic intermolecular potential. We propose to calculate this potential using the class IV/charge model 3 definition of atomic charges. The self-consistent calculation of these charges is introduced in the SCC procedure and corresponding nuclear forces are derived. Benzene dimer is then studied as a benchmark system with this corrected DFTB (c-DFTB-D) method, but also, for comparison, with the DFT-D. Both methods give similar results and are in agreement with references calculations (CCSD(T) and symmetry adapted perturbation theory) calculations. As a first application, pyrene dimer is studied with the c-DFTB-D and DFT-D methods. For coronene clusters, only the c-DFTB-D approach is used, which finds the sandwich configurations to be more stable than the T-shaped ones.

  3. Novel Clustering Method Based on K-Medoids and Mobility Metric

    Directory of Open Access Journals (Sweden)

    Y. Hamzaoui

    2018-06-01

    Full Text Available The structure and constraint of MANETS influence negatively the performance of QoS, moreover the main routing protocols proposed generally operate in flat routing. Hence, this structure gives the bad results of QoS when the network becomes larger and denser. To solve this problem we use one of the most popular methods named clustering. The present paper comes within the frameworks of research to improve the QoS in MANETs. In this paper we propose a new algorithm of clustering based on the new mobility metric and K-Medoid to distribute the nodes into several clusters. Intuitively our algorithm can give good results in terms of stability of the cluster, and can also extend life time of cluster head.

  4. A simple and fast method to determine the parameters for fuzzy c-means cluster analysis

    DEFF Research Database (Denmark)

    Schwämmle, Veit; Jensen, Ole Nørregaard

    2010-01-01

    MOTIVATION: Fuzzy c-means clustering is widely used to identify cluster structures in high-dimensional datasets, such as those obtained in DNA microarray and quantitative proteomics experiments. One of its main limitations is the lack of a computationally fast method to set optimal values...... of algorithm parameters. Wrong parameter values may either lead to the inclusion of purely random fluctuations in the results or ignore potentially important data. The optimal solution has parameter values for which the clustering does not yield any results for a purely random dataset but which detects cluster...... formation with maximum resolution on the edge of randomness. RESULTS: Estimation of the optimal parameter values is achieved by evaluation of the results of the clustering procedure applied to randomized datasets. In this case, the optimal value of the fuzzifier follows common rules that depend only...

  5. A semi-supervised method to detect seismic random noise with fuzzy GK clustering

    International Nuclear Information System (INIS)

    Hashemi, Hosein; Javaherian, Abdolrahim; Babuska, Robert

    2008-01-01

    We present a new method to detect random noise in seismic data using fuzzy Gustafson–Kessel (GK) clustering. First, using an adaptive distance norm, a matrix is constructed from the observed seismic amplitudes. The next step is to find centres of ellipsoidal clusters and construct a partition matrix which determines the soft decision boundaries between seismic events and random noise. The GK algorithm updates the cluster centres in order to iteratively minimize the cluster variance. Multiplication of the fuzzy membership function with values of each sample yields new sections; we name them 'clustered sections'. The seismic amplitude values of the clustered sections are given in a way to decrease the level of noise in the original noisy seismic input. In pre-stack data, it is essential to study the clustered sections in a f–k domain; finding the quantitative index for weighting the post-stack data needs a similar approach. Using the knowledge of a human specialist together with the fuzzy unsupervised clustering, the method is a semi-supervised random noise detection. The efficiency of this method is investigated on synthetic and real seismic data for both pre- and post-stack data. The results show a significant improvement of the input noisy sections without harming the important amplitude and phase information of the original data. The procedure for finding the final weights of each clustered section should be carefully done in order to keep almost all the evident seismic amplitudes in the output section. The method interactively uses the knowledge of the seismic specialist in detecting the noise

  6. Kinetic methods for measuring the temperature of clusters and nanoparticles in molecular beams

    International Nuclear Information System (INIS)

    Makarov, Grigorii N

    2011-01-01

    The temperature (internal energy) of clusters and nanoparticles is an important physical parameter which affects many of their properties and the character of processes they are involved in. At the same time, determining the temperature of free clusters and nanoparticles in molecular beams is a rather complicated problem because the temperature of small particles depends on their size. In this paper, recently developed kinetic methods for measuring the temperature of clusters and nanoparticles in molecular beams are reviewed. The definition of temperature in the present context is given, and how the temperature affects the properties of and the processes involving the particles is discussed. The temperature behavior of clusters and nanoparticles near a phase transition point is analyzed. Early methods for measuring the temperature of large clusters are briefly described. It is shown that, compared to other methods, new kinetic methods are more universal and applicable for determining the temperature of clusters and nanoparticles of practically any size and composition. The future development and applications of these methods are outlined. (reviews of topical problems)

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

    Science.gov (United States)

    Safner, T.; Miller, M.P.; McRae, B.H.; Fortin, M.-J.; Manel, S.

    2011-01-01

    Recently, techniques available for identifying clusters of individuals or boundaries between clusters using genetic data from natural populations have expanded rapidly. Consequently, there is a need to evaluate these different techniques. We used spatially-explicit simulation models to compare three spatial Bayesian clustering programs and two edge detection methods. Spatially-structured populations were simulated where a continuous population was subdivided by barriers. We evaluated the ability of each method to correctly identify boundary locations while varying: (i) time after divergence, (ii) strength of isolation by distance, (iii) level of genetic diversity, and (iv) amount of gene flow across barriers. To further evaluate the methods' effectiveness to detect genetic clusters in natural populations, we used previously published data on North American pumas and a European shrub. Our results show that with simulated and empirical data, the Bayesian spatial clustering algorithms outperformed direct edge detection methods. All methods incorrectly detected boundaries in the presence of strong patterns of isolation by distance. Based on this finding, we support the application of Bayesian spatial clustering algorithms for boundary detection in empirical datasets, with necessary tests for the influence of isolation by distance. ?? 2011 by the authors; licensee MDPI, Basel, Switzerland.

  8. The N2O activation by Rh5 clusters. A quantum chemistry study.

    Science.gov (United States)

    Olvera-Neria, Oscar; Avilés, Roberto; Francisco-Rodríguez, Héctor; Bertin, Virineya; García-Cruz, Raúl; González-Torres, Julio César; Poulain, Enrique

    2015-04-01

    Nitrous oxide (N2O) is a by-product of exhaust pipe gases treatment produced by motor vehicles. Therefore, the N2O reduction to N2 is necessary to meet the actual environmental legislation. The N2O adsorption and dissociation assisted by the square-based pyramidal Rh5 cluster was investigated using the density functional theory and the zero-order regular approximation (ZORA). The Rh5 sextet ground state is the most active in N2O dissociation, though the quartet and octet states are also active because they are degenerate. The Rh5 cluster spontaneously activates the N2─O cleavage, and the reaction is highly exothermic ca. -75 kcal mol(-1). The N2─O breaking is obtained for the geometrical arrangement that maximizes the overlap and electron transfers between the N2O and Rh5 frontier orbitals. The Rh5 high activity is due to the Rh 3d orbitals are located between the N2O HOMO and LUMO orbitals, which makes possible the interactions between them. In particular, the O 2p states strongly interact with Rh 3d orbitals, which finally weaken the N2─O bond. The electron transfer is from the Rh5 HOMO orbital to the N2O antibonding orbital.

  9. Functional methods underlying classical mechanics, relativity and quantum theory

    International Nuclear Information System (INIS)

    Kryukov, A

    2013-01-01

    The paper investigates the physical content of a recently proposed mathematical framework that unifies the standard formalisms of classical mechanics, relativity and quantum theory. In the framework states of a classical particle are identified with Dirac delta functions. The classical space is ''made'' of these functions and becomes a submanifold in a Hilbert space of states of the particle. The resulting embedding of the classical space into the space of states is highly non-trivial and accounts for numerous deep relations between classical and quantum physics and relativity. One of the most striking results is the proof that the normal probability distribution of position of a macroscopic particle (equivalently, position of the corresponding delta state within the classical space submanifold) yields the Born rule for transitions between arbitrary quantum states.

  10. An improved K-means clustering method for cDNA microarray image segmentation.

    Science.gov (United States)

    Wang, T N; Li, T J; Shao, G F; Wu, S X

    2015-07-14

    Microarray technology is a powerful tool for human genetic research and other biomedical applications. Numerous improvements to the standard K-means algorithm have been carried out to complete the image segmentation step. However, most of the previous studies classify the image into two clusters. In this paper, we propose a novel K-means algorithm, which first classifies the image into three clusters, and then one of the three clusters is divided as the background region and the other two clusters, as the foreground region. The proposed method was evaluated on six different data sets. The analyses of accuracy, efficiency, expression values, special gene spots, and noise images demonstrate the effectiveness of our method in improving the segmentation quality.

  11. Application Of WIMS Code To Calculation Kartini Reactor Parameters By Pin-Cell And Cluster Method

    International Nuclear Information System (INIS)

    Sumarsono, Bambang; Tjiptono, T.W.

    1996-01-01

    Analysis UZrH fuel element parameters calculation in Kartini Reactor by WIMS Code has been done. The analysis is done by pin cell and cluster method. The pin cell method is done as a function percent burn-up and by 8 group 3 region analysis and cluster method by 8 group 12 region analysis. From analysis and calculation resulted K ∼ = 1.3687 by pin cell method and K ∼ = 1.3162 by cluster method and so deviation is 3.83%. By pin cell analysis as a function percent burn-up at the percent burn-up greater than 59.50%, the multiplication factor is less than one (k ∼ < 1) it is mean that the fuel element reactivity is negative

  12. Introduction to functional and path integral methods in quantum field theory

    International Nuclear Information System (INIS)

    Strathdee, J.

    1991-11-01

    The following aspects concerning the use of functional and path integral methods in quantum field theory are discussed: generating functionals and the effective action, perturbation series, Yang-Mills theory and BRST symmetry. 10 refs, 3 figs

  13. Method of evaluation of structural (screen) and quantum graininess of X-ray pictures

    Energy Technology Data Exchange (ETDEWEB)

    Gurvich, A M; Shamanov, A A; Erofeeva, N D [Nauchno-Issledovatel' skij Inst. Rentgenologii i Radiologii, Moscow (USSR)

    1979-03-01

    Proposed is a method for quantitative determination of graininess of X-ray pictures (gamma-ray images), the graininess being conditioned by the structure of amplifying screens and quantum fluctuations. The method is based on the determination of threshold brightness at which the picture graininess becomes obvious. It is shown that at low effective quantum energy (Esub(eff.) <= 50 keV) the graininess observed is for the most part structural (screen). Its growth is connected with quantum fluctuations when increasing Esub(eff.) up to 150 keV and using screens with high output values of X-ray luminescence and the coefficient of spectral accordance to the film.

  14. Quantum mechanical simulation methods for studying biological systems

    International Nuclear Information System (INIS)

    Bicout, D.; Field, M.

    1996-01-01

    Most known biological mechanisms can be explained using fundamental laws of physics and chemistry and a full understanding of biological processes requires a multidisciplinary approach in which all the tools of biology, chemistry and physics are employed. An area of research becoming increasingly important is the theoretical study of biological macromolecules where numerical experimentation plays a double role of establishing a link between theoretical models and predictions and allowing a quantitative comparison between experiments and models. This workshop brought researchers working on different aspects of the development and application of quantum mechanical simulation together, assessed the state-of-the-art in the field and highlighted directions for future research. Fourteen lectures (theoretical courses and specialized seminars) deal with following themes: 1) quantum mechanical calculations of large systems, 2) ab initio molecular dynamics where the calculation of the wavefunction and hence the energy and forces on the atoms for a system at a single nuclear configuration are combined with classical molecular dynamics algorithms in order to perform simulations which use a quantum mechanical potential energy surface, 3) quantum dynamical simulations, electron and proton transfer processes in proteins and in solutions and finally, 4) free seminars that helped to enlarge the scope of the workshop. (N.T.)

  15. The use of different clustering methods in the evaluation of genetic diversity in upland cotton

    Directory of Open Access Journals (Sweden)

    Laíse Ferreira de Araújo

    Full Text Available The continuous development and evaluation of new genotypes through crop breeding is essential in order to obtain new cultivars. The objective of this work was to evaluate the genetic divergences between cultivars of upland cotton (Gossypium hirsutum L. using the agronomic and technological characteristics of the fibre, in order to select superior parent plants. The experiment was set up during 2010 at the Federal University of Ceará in Fortaleza, Ceará, Brazil. Eleven cultivars of upland cotton were used in an experimental design of randomised blocks with three replications. In order to evaluate the genetic diversity among cultivars, the generalised Mahalanobis distance matrix was calculated, with cluster analysis then being applied, employing various methods: single linkage, Ward, complete linkage, median, average linkage within a cluster and average linkage between clusters. Genetic variability exists among the evaluated genotypes. The most consistant clustering method was that employing average linkage between clusters. Among the characteristics assessed, mean boll weight presented the highest contribution to genetic diversity, followed by elongation at rupture. Employing the method of mean linkage between clusters, the cultivars with greater genetic divergence were BRS Acacia and LD Frego; those of greater similarity were BRS Itaúba and BRS Araripe.

  16. A semantics-based method for clustering of Chinese web search results

    Science.gov (United States)

    Zhang, Hui; Wang, Deqing; Wang, Li; Bi, Zhuming; Chen, Yong

    2014-01-01

    Information explosion is a critical challenge to the development of modern information systems. In particular, when the application of an information system is over the Internet, the amount of information over the web has been increasing exponentially and rapidly. Search engines, such as Google and Baidu, are essential tools for people to find the information from the Internet. Valuable information, however, is still likely submerged in the ocean of search results from those tools. By clustering the results into different groups based on subjects automatically, a search engine with the clustering feature allows users to select most relevant results quickly. In this paper, we propose an online semantics-based method to cluster Chinese web search results. First, we employ the generalised suffix tree to extract the longest common substrings (LCSs) from search snippets. Second, we use the HowNet to calculate the similarities of the words derived from the LCSs, and extract the most representative features by constructing the vocabulary chain. Third, we construct a vector of text features and calculate snippets' semantic similarities. Finally, we improve the Chameleon algorithm to cluster snippets. Extensive experimental results have shown that the proposed algorithm has outperformed over the suffix tree clustering method and other traditional clustering methods.

  17. A Spatial Shape Constrained Clustering Method for Mammographic Mass Segmentation

    Directory of Open Access Journals (Sweden)

    Jian-Yong Lou

    2015-01-01

    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.

  18. Adaptive cluster sampling: An efficient method for assessing inconspicuous species

    Science.gov (United States)

    Andrea M. Silletti; Joan Walker

    2003-01-01

    Restorationistis typically evaluate the success of a project by estimating the population sizes of species that have been planted or seeded. Because total census is raely feasible, they must rely on sampling methods for population estimates. However, traditional random sampling designs may be inefficient for species that, for one reason or another, are challenging to...

  19. A semiclassical method in the theory of light scattering by semiconductor quantum dots

    International Nuclear Information System (INIS)

    Lang, I. G.; Korovin, L. I.; Pavlov, S. T.

    2008-01-01

    A semiclassical method is proposed for the theoretical description of elastic light scattering by arbitrary semiconductor quantum dots under conditions of size quantization. This method involves retarded potentials and allows one to dispense with boundary conditions for electric and magnetic fields. Exact results for the Umov-Poynting vector at large distances from quantum dots in the case of monochromatic and pulsed irradiation and formulas for differential scattering cross sections are obtained

  20. Robustness of serial clustering of extratropical cyclones to the choice of tracking method

    Directory of Open Access Journals (Sweden)

    Joaquim G. Pinto

    2016-07-01

    Full Text Available Cyclone clusters are a frequent synoptic feature in the Euro-Atlantic area. Recent studies have shown that serial clustering of cyclones generally occurs on both flanks and downstream regions of the North Atlantic storm track, while cyclones tend to occur more regulary on the western side of the North Atlantic basin near Newfoundland. This study explores the sensitivity of serial clustering to the choice of cyclone tracking method using cyclone track data from 15 methods derived from ERA-Interim data (1979–2010. Clustering is estimated by the dispersion (ratio of variance to mean of winter [December – February (DJF] cyclone passages near each grid point over the Euro-Atlantic area. The mean number of cyclone counts and their variance are compared between methods, revealing considerable differences, particularly for the latter. Results show that all different tracking methods qualitatively capture similar large-scale spatial patterns of underdispersion and overdispersion over the study region. The quantitative differences can primarily be attributed to the differences in the variance of cyclone counts between the methods. Nevertheless, overdispersion is statistically significant for almost all methods over parts of the eastern North Atlantic and Western Europe, and is therefore considered as a robust feature. The influence of the North Atlantic Oscillation (NAO on cyclone clustering displays a similar pattern for all tracking methods, with one maximum near Iceland and another between the Azores and Iberia. The differences in variance between methods are not related with different sensitivities to the NAO, which can account to over 50% of the clustering in some regions. We conclude that the general features of underdispersion and overdispersion of extratropical cyclones over the North Atlantic and Western Europe are robust to the choice of tracking method. The same is true for the influence of the NAO on cyclone dispersion.

  1. Stochastic methods for the fermion determinant in lattice quantum chromodynamics

    Energy Technology Data Exchange (ETDEWEB)

    Finkenrath, Jacob Friedrich

    2015-02-17

    In this thesis, algorithms in lattice quantum chromodynamics are presented by developing and using stochastic methods for fermion determinant ratios. For that an integral representation is proved which can be used also for non hermitian matrices. The stochastic estimation or the Monte Carlo integration of this integral representation introduces stochastic fluctuations which are controlled by using Domain Decomposition of the Dirac operator and introducing interpolation techniques. Determinant ratios of the lattice fermion operator, here the Wilson Dirac operator, are needed for corrections of the Boltzmann weight. These corrections have interesting applications e.g. in the mass by using mass reweighting. It will be shown that mass reweighting can be used e.g. to improve extrapolation in the light quark mass towards the chiral or physical point or to introduce an isospin breaking by splitting up the mass of the light quark. Furthermore the extraction of the light quark masses will be shown by using dynamical 2 flavor CLS ensembles. Stochastic estimation of determinant ratios can be used in Monte Carlo algorithms, e.g. in the Partial Stochastic Multi Step algorithm which can sample two mass-degenerate quarks. The idea is to propose a new configuration weighted by the pure gauge weight and including afterwards the fermion weight by using Metropolis accept-reject steps. It is shown by using an adequate interpolation with relative gauge fixing and a hierarchical filter structure that it is possible to simulate moderate lattices up to (2.1 fm){sup 4}. Furthermore the iteration of the pure gauge update can be increased which can decouple long autocorrelation times from the weighting with the fermions. Moreover a novel Hybrid Monte Carlo algorithm based on Domain Decomposition and combined with mass reweighting is presented. By using Domain Decomposition it is possible to split up the mass term in the Schur complement and the block operators. By introducing a higher mass

  2. Coupled quantum-classical method for long range charge transfer: relevance of the nuclear motion to the quantum electron dynamics

    International Nuclear Information System (INIS)

    Da Silva, Robson; Hoff, Diego A; Rego, Luis G C

    2015-01-01

    Charge and excitonic-energy transfer phenomena are fundamental for energy conversion in solar cells as well as artificial photosynthesis. Currently, much interest is being paid to light-harvesting and energy transduction processes in supramolecular structures, where nuclear dynamics has a major influence on electronic quantum dynamics. For this reason, the simulation of long range electron transfer in supramolecular structures, under environmental conditions described within an atomistic framework, has been a difficult problem to study. This work describes a coupled quantum mechanics/molecular mechanics method that aims at describing long range charge transfer processes in supramolecular systems, taking into account the atomistic details of large molecular structures, the underlying nuclear motion, and environmental effects. The method is applied to investigate the relevance of electron–nuclei interaction on the mechanisms for photo-induced electron–hole pair separation in dye-sensitized interfaces as well as electronic dynamics in molecular structures. (paper)

  3. An effective trust-based recommendation method using a novel graph clustering algorithm

    Science.gov (United States)

    Moradi, Parham; Ahmadian, Sajad; Akhlaghian, Fardin

    2015-10-01

    Recommender systems are programs that aim to provide personalized recommendations to users for specific items (e.g. music, books) in online sharing communities or on e-commerce sites. Collaborative filtering methods are important and widely accepted types of recommender systems that generate recommendations based on the ratings of like-minded users. On the other hand, these systems confront several inherent issues such as data sparsity and cold start problems, caused by fewer ratings against the unknowns that need to be predicted. Incorporating trust information into the collaborative filtering systems is an attractive approach to resolve these problems. In this paper, we present a model-based collaborative filtering method by applying a novel graph clustering algorithm and also considering trust statements. In the proposed method first of all, the problem space is represented as a graph and then a sparsest subgraph finding algorithm is applied on the graph to find the initial cluster centers. Then, the proposed graph clustering algorithm is performed to obtain the appropriate users/items clusters. Finally, the identified clusters are used as a set of neighbors to recommend unseen items to the current active user. Experimental results based on three real-world datasets demonstrate that the proposed method outperforms several state-of-the-art recommender system methods.

  4. Ferric hydroxide supported gold subnano clusters or quantum dots: enhanced catalytic performance in chemoselective hydrogenation.

    Science.gov (United States)

    Liu, Lequan; Qiao, Botao; Ma, Yubo; Zhang, Juan; Deng, Youquan

    2008-05-21

    An attempt to prepare ferric hydroxide supported Au subnano clusters via modified co-precipitation without any calcination was made. High resolution transmission electron microscopy (HRTEM), X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS) have been employed to study the structure and chemical states of these catalysts. No Au species could be observed in the HRTEM image nor from the XRD pattern, suggesting that the sizes of the Au species in and on the ferric hydroxide support were less than or around 1 nm. Chemoselective hydrogenation of aromatic nitro compounds and alpha,beta-unsaturated aldehydes was selected as a probe reaction to examine the catalytic properties of this catalyst. Under the same reaction conditions, such as 100 degrees C and 1 MPa H2 in the hydrogenation of aromatic nitro compounds, a 96-99% conversion (except for 4-nitrobenzonitrile) with 99% selectivity was obtained over the ferric hydroxide supported Au catalyst, and the TOF values were 2-6 times higher than that of the corresponding ferric oxide supported catalyst with 3-5 nm size Au particles. For further evaluation of this Au catalyst in the hydrogenation of citral and cinnamaldehyde, selectivity towards unsaturated alcohols was 2-20 times higher than that of the corresponding ferric oxide Au catalyst.

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

    DEFF Research Database (Denmark)

    Thomsen, Martin Christen Frølund; Lundegaard, Claus; Buus, Søren

    2013-01-01

    The identification of peptides binding to major histocompatibility complexes (MHC) is a critical step in the understanding of T cell immune responses. The human MHC genomic region (HLA) is extremely polymorphic comprising several thousand alleles, many encoding a distinct molecule. The potentially...... binding specificity. The method has a flexible web interface that allows the user to include any MHC of interest in the analysis. The output consists of a static heat map and graphical tree-based visualizations of the functional relationship between MHC variants and a dynamic TreeViewer interface where...

  6. Pseudo-potential method for taking into account the Pauli principle in cluster systems

    International Nuclear Information System (INIS)

    Krasnopol'skii, V.M.; Kukulin, V.I.

    1975-01-01

    In order to take account of the Pauli principle in cluster systems (such as 3α, α + α + n) a convenient method of renormalization of the cluster-cluster deep attractive potentials with forbidden states is suggested. The renormalization consists of adding projectors upon the occupied states with an infinite coupling constant to the initial deep potential which means that we pass to pseudo-potentials. The pseudo-potential approach in projecting upon the noneigenstates is shown to be equivalent to the orthogonality condition model of Saito et al. The orthogonality of the many-particle wave function to the forbidden states of each two-cluster sub-system is clearly demonstrated

  7. Test computations on the dynamical evolution of star clusters. [Fluid dynamic method

    Energy Technology Data Exchange (ETDEWEB)

    Angeletti, L; Giannone, P. (Rome Univ. (Italy))

    1977-01-01

    Test calculations have been carried out on the evolution of star clusters using the fluid-dynamical method devised by Larson (1970). Large systems of stars have been considered with specific concern with globular clusters. With reference to the analogous 'standard' model by Larson, the influence of varying in turn the various free parameters (cluster mass, star mass, tidal radius, mass concentration of the initial model) has been studied for the results. Furthermore, the partial release of some simplifying assumptions with regard to the relaxation time and distribution of the 'target' stars has been considered. The change of the structural properties is discussed, and the variation of the evolutionary time scale is outlined. An indicative agreement of the results obtained here with structural properties of globular clusters as deduced from previous theoretical models is pointed out.

  8. The resonating group method three cluster approach to the ground state 9 Li nucleus structure

    International Nuclear Information System (INIS)

    Filippov, G.F.; Pozdnyakov, Yu.A.; Terenetsky, K.O.; Verbitsky, V.P.

    1994-01-01

    The three-cluster approach for light atomic nuclei is formulated in frame of the algebraic version of resonating group method. Overlap integral and Hamiltonian matrix elements on generating functions are obtained for 9 Li nucleus. All permissible by Pauli principle 9 Li different cluster nucleon permutations were taken into account in the calculations. The results obtained can be easily generalised on any three-cluster system up to 12 C. Matrix elements obtained in the work were used in the variational calculations of the ground state energetic and geometric 9 Li characteristics. It is shown that 9 Li ground state is not adequate to the shell model limit and has pronounced three-cluster structure. (author). 16 refs., 4 tab., 2 figs

  9. A New Soft Computing Method for K-Harmonic Means Clustering.

    Science.gov (United States)

    Yeh, Wei-Chang; Jiang, Yunzhi; Chen, Yee-Fen; Chen, Zhe

    2016-01-01

    The K-harmonic means clustering algorithm (KHM) is a new clustering method used to group data such that the sum of the harmonic averages of the distances between each entity and all cluster centroids is minimized. Because it is less sensitive to initialization than K-means (KM), many researchers have recently been attracted to studying KHM. In this study, the proposed iSSO-KHM is based on an improved simplified swarm optimization (iSSO) and integrates a variable neighborhood search (VNS) for KHM clustering. As evidence of the utility of the proposed iSSO-KHM, we present extensive computational results on eight benchmark problems. From the computational results, the comparison appears to support the superiority of the proposed iSSO-KHM over previously developed algorithms for all experiments in the literature.

  10. Grey Wolf Optimizer Based on Powell Local Optimization Method for Clustering Analysis

    Directory of Open Access Journals (Sweden)

    Sen Zhang

    2015-01-01

    Full Text Available One heuristic evolutionary algorithm recently proposed is the grey wolf optimizer (GWO, inspired by the leadership hierarchy and hunting mechanism of grey wolves in nature. This paper presents an extended GWO algorithm based on Powell local optimization method, and we call it PGWO. PGWO algorithm significantly improves the original GWO in solving complex optimization problems. Clustering is a popular data analysis and data mining technique. Hence, the PGWO could be applied in solving clustering problems. In this study, first the PGWO algorithm is tested on seven benchmark functions. Second, the PGWO algorithm is used for data clustering on nine data sets. Compared to other state-of-the-art evolutionary algorithms, the results of benchmark and data clustering demonstrate the superior performance of PGWO algorithm.

  11. Developing a Clustering-Based Empirical Bayes Analysis Method for Hotspot Identification

    Directory of Open Access Journals (Sweden)

    Yajie Zou

    2017-01-01

    Full Text Available Hotspot identification (HSID is a critical part of network-wide safety evaluations. Typical methods for ranking sites are often rooted in using the Empirical Bayes (EB method to estimate safety from both observed crash records and predicted crash frequency based on similar sites. The performance of the EB method is highly related to the selection of a reference group of sites (i.e., roadway segments or intersections similar to the target site from which safety performance functions (SPF used to predict crash frequency will be developed. As crash data often contain underlying heterogeneity that, in essence, can make them appear to be generated from distinct subpopulations, methods are needed to select similar sites in a principled manner. To overcome this possible heterogeneity problem, EB-based HSID methods that use common clustering methodologies (e.g., mixture models, K-means, and hierarchical clustering to select “similar” sites for building SPFs are developed. Performance of the clustering-based EB methods is then compared using real crash data. Here, HSID results, when computed on Texas undivided rural highway cash data, suggest that all three clustering-based EB analysis methods are preferred over the conventional statistical methods. Thus, properly classifying the road segments for heterogeneous crash data can further improve HSID accuracy.

  12. Cluster Analysis of the Newcastle Electronic Corpus of Tyneside English: A Comparison of Methods

    NARCIS (Netherlands)

    Moisl, Hermann; Jones, Valerie M.

    2005-01-01

    This article examines the feasibility of an empirical approach to sociolinguistic analysis of the Newcastle Electronic Corpus of Tyneside English using exploratory multivariate methods. It addresses a known problem with one class of such methods, hierarchical cluster analysis—that different

  13. Cluster Analysis of the Newcastle Electronic Corpus of Tyneside English: In A Comparison of Methods

    NARCIS (Netherlands)

    Moisl, Hermann; Jones, Valerie M.

    2005-01-01

    This article examines the feasibility of an empirical approach to sociolinguistic analysis of the Newcastle Electronic Corpus of Tyneside English using exploratory multivariate methods. It addresses a known problem with one class of such methods, hierarchical cluster analysis—that different

  14. New methods for the measurement and alteration of quantum states

    International Nuclear Information System (INIS)

    Steuernagel, O.

    1996-01-01

    Themes of this thesis are the mathematical representation, measurement-technical reconstruction, and preparation of quantum states as well as their alteration by measurement. The main topics of the considerations are quantum-mechanical system states, the complet description of which pursues by means of density operators. The first chapter presents a general mathematical scheme for the representaion of density operators by means of projection operators. The second chapter explains a scheme for the syntehsis of Fock states by means of a linear mixer. The third chapter answers the question, whether spontaneous emitted light, which is emitted by an atom with large spatial extension, can show self-interferences and lets conclude on thee coherent structure of the c.m. wave function of the emitting atom. The last chapter reconstructs measurement results on the coherence loss of atoms in an atomic-beam experiment by spontaneous emission in the language of the density-operator formalism

  15. System and Method for Outlier Detection via Estimating Clusters

    Science.gov (United States)

    Iverson, David J. (Inventor)

    2016-01-01

    An efficient method and system for real-time or offline analysis of multivariate sensor data for use in anomaly detection, fault detection, and system health monitoring is provided. Models automatically derived from training data, typically nominal system data acquired from sensors in normally operating conditions or from detailed simulations, are used to identify unusual, out of family data samples (outliers) that indicate possible system failure or degradation. Outliers are determined through analyzing a degree of deviation of current system behavior from the models formed from the nominal system data. The deviation of current system behavior is presented as an easy to interpret numerical score along with a measure of the relative contribution of each system parameter to any off-nominal deviation. The techniques described herein may also be used to "clean" the training data.

  16. A method of detecting spatial clustering of disease

    International Nuclear Information System (INIS)

    Openshaw, S.; Wilkie, D.; Binks, K.; Wakeford, R.; Gerrard, M.H.; Croasdale, M.R.

    1989-01-01

    A statistical technique has been developed to identify extreme groupings of a disease and is being applied to childhood cancers, initially to acute lymphoblastic leukaemia incidence in the Northern and North-Western Regions of England. The method covers the area with a square grid, the size of which is varied over a wide range and whose origin is moved in small increments in two directions. The population at risk within any square is estimated using the 1971 and 1981 censuses. The significance of an excess of disease is determined by random simulation. In addition, tests to detect a general departure from a background Poisson process are carried out. Available results will be presented at the conference. (author)

  17. A method for determining the radius of an open cluster from stellar proper motions

    Science.gov (United States)

    Sánchez, Néstor; Alfaro, Emilio J.; López-Martínez, Fátima

    2018-04-01

    We propose a method for calculating the radius of an open cluster in an objective way from an astrometric catalogue containing, at least, positions and proper motions. It uses the minimum spanning tree in the proper motion space to discriminate cluster stars from field stars and it quantifies the strength of the cluster-field separation by means of a statistical parameter defined for the first time in this paper. This is done for a range of different sampling radii from where the cluster radius is obtained as the size at which the best cluster-field separation is achieved. The novelty of this strategy is that the cluster radius is obtained independently of how its stars are spatially distributed. We test the reliability and robustness of the method with both simulated and real data from a well-studied open cluster (NGC 188), and apply it to UCAC4 data for five other open clusters with different catalogued radius values. NGC 188, NGC 1647, NGC 6603, and Ruprecht 155 yielded unambiguous radius values of 15.2 ± 1.8, 29.4 ± 3.4, 4.2 ± 1.7, and 7.0 ± 0.3 arcmin, respectively. ASCC 19 and Collinder 471 showed more than one possible solution, but it is not possible to know whether this is due to the involved uncertainties or due to the presence of complex patterns in their proper motion distributions, something that could be inherent to the physical object or due to the way in which the catalogue was sampled.

  18. Method of making an improved superconducting quantum interference device

    International Nuclear Information System (INIS)

    Wu, C.T.; Falco, C.M.; Kampwirth, R.T.

    1977-01-01

    An improved superconducting quantum interference device is made by sputtering a thin film of an alloy of three parts niobium to one part tin in a pattern comprising a closed loop with a narrow region, depositing a thin film of a radiation shield such as copper over the niobium-tin, scribing a narrow line in the copper over the narrow region, exposing the structure at the scribed line to radiation and removing the deposited copper

  19. Evaluation of hierarchical agglomerative cluster analysis methods for discrimination of primary biological aerosol

    Directory of Open Access Journals (Sweden)

    I. Crawford

    2015-11-01

    Full Text Available In this paper we present improved methods for discriminating and quantifying primary biological aerosol particles (PBAPs by applying hierarchical agglomerative cluster analysis to multi-parameter ultraviolet-light-induced fluorescence (UV-LIF spectrometer data. The methods employed in this study can be applied to data sets in excess of 1 × 106 points on a desktop computer, allowing for each fluorescent particle in a data set to be explicitly clustered. This reduces the potential for misattribution found in subsampling and comparative attribution methods used in previous approaches, improving our capacity to discriminate and quantify PBAP meta-classes. We evaluate the performance of several hierarchical agglomerative cluster analysis linkages and data normalisation methods using laboratory samples of known particle types and an ambient data set. Fluorescent and non-fluorescent polystyrene latex spheres were sampled with a Wideband Integrated Bioaerosol Spectrometer (WIBS-4 where the optical size, asymmetry factor and fluorescent measurements were used as inputs to the analysis package. It was found that the Ward linkage with z-score or range normalisation performed best, correctly attributing 98 and 98.1 % of the data points respectively. The best-performing methods were applied to the BEACHON-RoMBAS (Bio–hydro–atmosphere interactions of Energy, Aerosols, Carbon, H2O, Organics and Nitrogen–Rocky Mountain Biogenic Aerosol Study ambient data set, where it was found that the z-score and range normalisation methods yield similar results, with each method producing clusters representative of fungal spores and bacterial aerosol, consistent with previous results. The z-score result was compared to clusters generated with previous approaches (WIBS AnalysiS Program, WASP where we observe that the subsampling and comparative attribution method employed by WASP results in the overestimation of the fungal spore concentration by a factor of 1.5 and the

  20. Quantum mechanics/molecular mechanics simulation of the ligand vibrations of the water-oxidizing Mn4CaO5 cluster in photosystem II.

    Science.gov (United States)

    Nakamura, Shin; Noguchi, Takumi

    2016-10-11

    During photosynthesis, the light-driven oxidation of water performed by photosystem II (PSII) provides electrons necessary to fix CO 2 , in turn supporting life on Earth by liberating molecular oxygen. Recent high-resolution X-ray images of PSII show that the water-oxidizing center (WOC) is composed of an Mn 4 CaO 5 cluster with six carboxylate, one imidazole, and four water ligands. FTIR difference spectroscopy has shown significant structural changes of the WOC during the S-state cycle of water oxidation, especially within carboxylate groups. However, the roles that these carboxylate groups play in water oxidation as well as how they should be properly assigned in spectra are unresolved. In this study, we performed a normal mode analysis of the WOC using the quantum mechanics/molecular mechanics (QM/MM) method to simulate FTIR difference spectra on the S 1 to S 2 transition in the carboxylate stretching region. By evaluating WOC models with different oxidation and protonation states, we determined that models of high-oxidation states, Mn(III) 2 Mn(IV) 2 , satisfactorily reproduced experimental spectra from intact and Ca-depleted PSII compared with low-oxidation models. It is further suggested that the carboxylate groups bridging Ca and Mn ions within this center tune the reactivity of water ligands bound to Ca by shifting charge via their π conjugation.

  1. Synthesis of highly fluorescent and thio-linkers stabilize gold quantum dots and nano clusters in DMF for bio-labeling

    Energy Technology Data Exchange (ETDEWEB)

    Rastogi, Shiva K., E-mail: srastogi@uidaho.edu [University of Idaho, Department of Chemistry (United States); Denn, Benjamin D.; Branen, A. Larry [University of Idaho, Coeur D' Alene, Biosensors and Nanotechnology Application Laboratory (BNAL) (United States)

    2012-01-15

    This study demonstrates a one versus two-step synthesis of fluorescent gold quantum dots (F-AuQDs) and nano clusters (F-AuNCs) functionalized with thiolated organic linkers using reduction of gold precursor in N,N Prime -dimethylformamide in 1 h of reaction. The F-AuQDs and F-AuNCs show fluorescence emission at 425 {+-} 5 nm upon excitation at 345 {+-} 5 nm of wavelength, with good water solubility and stability. Five different thiolated organic binary linkers consisting of various functional groups including: carboxylic acid, hydroxyl, and aromatic amine, were conjugated with the F-AuQDs and F-AuNCs. The formation mechanism and functionalization of the F-AuQDs and F-AuNCs was characterized using UV-vis absorption spectra, UV-vis light, fluorescent emission spectra, pH, TEM, and FTIR. The fluorescence emission of the F-AuQDs and F-AuNCs is greatly dependent on the thio-linker. This novel one-step approach provides facile and fast synthesis of F-AuQDs and F-AuNCs over the two-step method, with less than 5 h of reaction and workup compared to more than 28 h of reaction for the two-step approach. These thio-linker functionalized F-AuQDs and F-AuNCs have a wide application in fluorescent labeling of biomolecules, optical devices, imaging, energy transfer, and biosensing.

  2. Analysis of cost data in a cluster-randomized, controlled trial: comparison of methods

    DEFF Research Database (Denmark)

    Sokolowski, Ineta; Ørnbøl, Eva; Rosendal, Marianne

    studies have used non-valid analysis of skewed data. We propose two different methods to compare mean cost in two groups. Firstly, we use a non-parametric bootstrap method where the re-sampling takes place on two levels in order to take into account the cluster effect. Secondly, we proceed with a log......-transformation of the cost data and apply the normal theory on these data. Again we try to account for the cluster effect. The performance of these two methods is investigated in a simulation study. The advantages and disadvantages of the different approaches are discussed.......  We consider health care data from a cluster-randomized intervention study in primary care to test whether the average health care costs among study patients differ between the two groups. The problems of analysing cost data are that most data are severely skewed. Median instead of mean...

  3. Identification of rural landscape classes through a GIS clustering method

    Directory of Open Access Journals (Sweden)

    Irene Diti

    2013-09-01

    Full Text Available The paper presents a methodology aimed at supporting the rural planning process. The analysis of the state of the art of local and regional policies focused on rural and suburban areas, and the study of the scientific literature in the field of spatial analysis methodologies, have allowed the definition of the basic concept of the research. The proposed method, developed in a GIS, is based on spatial metrics selected and defined to cover various agricultural, environmental, and socio-economic components. The specific goal of the proposed methodology is to identify homogeneous extra-urban areas through their objective characterization at different scales. Once areas with intermediate urban-rural characters have been identified, the analysis is then focused on the more detailed definition of periurban agricultural areas. The synthesis of the results of the analysis of the various landscape components is achieved through an original interpretative key which aims to quantify the potential impacts of rural areas on the urban system. This paper presents the general framework of the methodology and some of the main results of its first implementation through an Italian case study.

  4. Non-local currents in 2D QFT: an alternative To - the quantum inverse scattering method

    International Nuclear Information System (INIS)

    Bernard, D.; Leclair, A.; Cornell Univ., Ithaca, NY

    1990-01-01

    The formalism based on non-local charges that we propose provides an alternative to the quantum inverse scattering method for solving integrable quantum field theories in 2D. The content of the paper is: 1. Introduction: historical background. 2. The NLC approach to 2D QFT: a summary. 3 Exchange algebras and on-shell conservation laws: why non-local charges are useful. 4. The lattice construction: the geometrical origin of non-local conserved currents. 5. The continuum construction: how to deal with non-local conserved currents. 6. Examples: Yangian and quantum group currents. 7 Conclusions: open problems. 22 refs., 4 figs

  5. Symptom Clusters in Advanced Cancer Patients: An Empirical Comparison of Statistical Methods and the Impact on Quality of Life.

    Science.gov (United States)

    Dong, Skye T; Costa, Daniel S J; Butow, Phyllis N; Lovell, Melanie R; Agar, Meera; Velikova, Galina; Teckle, Paulos; Tong, Allison; Tebbutt, Niall C; Clarke, Stephen J; van der Hoek, Kim; King, Madeleine T; Fayers, Peter M

    2016-01-01

    Symptom clusters in advanced cancer can influence patient outcomes. There is large heterogeneity in the methods used to identify symptom clusters. To investigate the consistency of symptom cluster composition in advanced cancer patients using different statistical methodologies for all patients across five primary cancer sites, and to examine which clusters predict functional status, a global assessment of health and global quality of life. Principal component analysis and exploratory factor analysis (with different rotation and factor selection methods) and hierarchical cluster analysis (with different linkage and similarity measures) were used on a data set of 1562 advanced cancer patients who completed the European Organization for the Research and Treatment of Cancer Quality of Life Questionnaire-Core 30. Four clusters consistently formed for many of the methods and cancer sites: tense-worry-irritable-depressed (emotional cluster), fatigue-pain, nausea-vomiting, and concentration-memory (cognitive cluster). The emotional cluster was a stronger predictor of overall quality of life than the other clusters. Fatigue-pain was a stronger predictor of overall health than the other clusters. The cognitive cluster and fatigue-pain predicted physical functioning, role functioning, and social functioning. The four identified symptom clusters were consistent across statistical methods and cancer types, although there were some noteworthy differences. Statistical derivation of symptom clusters is in need of greater methodological guidance. A psychosocial pathway in the management of symptom clusters may improve quality of life. Biological mechanisms underpinning symptom clusters need to be delineated by future research. A framework for evidence-based screening, assessment, treatment, and follow-up of symptom clusters in advanced cancer is essential. Copyright © 2016 American Academy of Hospice and Palliative Medicine. Published by Elsevier Inc. All rights reserved.

  6. Clustering and training set selection methods for improving the accuracy of quantitative laser induced breakdown spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Anderson, Ryan B., E-mail: randerson@astro.cornell.edu [Cornell University Department of Astronomy, 406 Space Sciences Building, Ithaca, NY 14853 (United States); Bell, James F., E-mail: Jim.Bell@asu.edu [Arizona State University School of Earth and Space Exploration, Bldg.: INTDS-A, Room: 115B, Box 871404, Tempe, AZ 85287 (United States); Wiens, Roger C., E-mail: rwiens@lanl.gov [Los Alamos National Laboratory, P.O. Box 1663 MS J565, Los Alamos, NM 87545 (United States); Morris, Richard V., E-mail: richard.v.morris@nasa.gov [NASA Johnson Space Center, 2101 NASA Parkway, Houston, TX 77058 (United States); Clegg, Samuel M., E-mail: sclegg@lanl.gov [Los Alamos National Laboratory, P.O. Box 1663 MS J565, Los Alamos, NM 87545 (United States)

    2012-04-15

    We investigated five clustering and training set selection methods to improve the accuracy of quantitative chemical analysis of geologic samples by laser induced breakdown spectroscopy (LIBS) using partial least squares (PLS) regression. The LIBS spectra were previously acquired for 195 rock slabs and 31 pressed powder geostandards under 7 Torr CO{sub 2} at a stand-off distance of 7 m at 17 mJ per pulse to simulate the operational conditions of the ChemCam LIBS instrument on the Mars Science Laboratory Curiosity rover. The clustering and training set selection methods, which do not require prior knowledge of the chemical composition of the test-set samples, are based on grouping similar spectra and selecting appropriate training spectra for the partial least squares (PLS2) model. These methods were: (1) hierarchical clustering of the full set of training spectra and selection of a subset for use in training; (2) k-means clustering of all spectra and generation of PLS2 models based on the training samples within each cluster; (3) iterative use of PLS2 to predict sample composition and k-means clustering of the predicted compositions to subdivide the groups of spectra; (4) soft independent modeling of class analogy (SIMCA) classification of spectra, and generation of PLS2 models based on the training samples within each class; (5) use of Bayesian information criteria (BIC) to determine an optimal number of clusters and generation of PLS2 models based on the training samples within each cluster. The iterative method and the k-means method using 5 clusters showed the best performance, improving the absolute quadrature root mean squared error (RMSE) by {approx} 3 wt.%. The statistical significance of these improvements was {approx} 85%. Our results show that although clustering methods can modestly improve results, a large and diverse training set is the most reliable way to improve the accuracy of quantitative LIBS. In particular, additional sulfate standards and

  7. Comparison of Methods for Computing the Exchange Energy of quantum helium and hydrogen

    International Nuclear Information System (INIS)

    Cayao, J. L. C. D.

    2009-01-01

    I investigate approach methods to find the exchange energy for quantum helium and hydrogen. I focus on Heitler-London, Hund-Mullikan, Molecular Orbital and variational approach methods. I use Fock-Darwin states centered at the potential minima as the single electron wavefunctions. Using these we build Slater determinants as the basis for the two electron problem. I do a comparison of methods for two electron double dot (quantum hydrogen) and for two electron single dot (quantum helium) in zero and finite magnetic field. I show that the variational, Hund-Mullikan and Heitler-London methods are in agreement with the exact solutions. Also I show that the exchange energy calculation by Heitler-London (HL) method is an excellent approximation for large inter dot distances and for single dot in magnetic field is an excellent approximation the Variational method. (author)

  8. Method and apparatus for quantum information processing using entangled neutral-atom qubits

    Science.gov (United States)

    Jau, Yuan Yu; Biedermann, Grant; Deutsch, Ivan

    2018-04-03

    A method for preparing an entangled quantum state of an atomic ensemble is provided. The method includes loading each atom of the atomic ensemble into a respective optical trap; placing each atom of the atomic ensemble into a same first atomic quantum state by impingement of pump radiation; approaching the atoms of the atomic ensemble to within a dipole-dipole interaction length of each other; Rydberg-dressing the atomic ensemble; during the Rydberg-dressing operation, exciting the atomic ensemble with a Raman pulse tuned to stimulate a ground-state hyperfine transition from the first atomic quantum state to a second atomic quantum state; and separating the atoms of the atomic ensemble by more than a dipole-dipole interaction length.

  9. DLTAP: A Network-efficient Scheduling Method for Distributed Deep Learning Workload in Containerized Cluster Environment

    Directory of Open Access Journals (Sweden)

    Qiao Wei

    2017-01-01

    Full Text Available Deep neural networks (DNNs have recently yielded strong results on a range of applications. Training these DNNs using a cluster of commodity machines is a promising approach since training is time consuming and compute-intensive. Furthermore, putting DNN tasks into containers of clusters would enable broader and easier deployment of DNN-based algorithms. Toward this end, this paper addresses the problem of scheduling DNN tasks in the containerized cluster environment. Efficiently scheduling data-parallel computation jobs like DNN over containerized clusters is critical for job performance, system throughput, and resource utilization. It becomes even more challenging with the complex workloads. We propose a scheduling method called Deep Learning Task Allocation Priority (DLTAP which performs scheduling decisions in a distributed manner, and each of scheduling decisions takes aggregation degree of parameter sever task and worker task into account, in particularly, to reduce cross-node network transmission traffic and, correspondingly, decrease the DNN training time. We evaluate the DLTAP scheduling method using a state-of-the-art distributed DNN training framework on 3 benchmarks. The results show that the proposed method can averagely reduce 12% cross-node network traffic, and decrease the DNN training time even with the cluster of low-end servers.

  10. AN EFFICIENT INITIALIZATION METHOD FOR K-MEANS CLUSTERING OF HYPERSPECTRAL DATA

    Directory of Open Access Journals (Sweden)

    A. Alizade Naeini

    2014-10-01

    Full Text Available K-means is definitely the most frequently used partitional clustering algorithm in the remote sensing community. Unfortunately due to its gradient decent nature, this algorithm is highly sensitive to the initial placement of cluster centers. This problem deteriorates for the high-dimensional data such as hyperspectral remotely sensed imagery. To tackle this problem, in this paper, the spectral signatures of the endmembers in the image scene are extracted and used as the initial positions of the cluster centers. For this purpose, in the first step, A Neyman–Pearson detection theory based eigen-thresholding method (i.e., the HFC method has been employed to estimate the number of endmembers in the image. Afterwards, the spectral signatures of the endmembers are obtained using the Minimum Volume Enclosing Simplex (MVES algorithm. Eventually, these spectral signatures are used to initialize the k-means clustering algorithm. The proposed method is implemented on a hyperspectral dataset acquired by ROSIS sensor with 103 spectral bands over the Pavia University campus, Italy. For comparative evaluation, two other commonly used initialization methods (i.e., Bradley & Fayyad (BF and Random methods are implemented and compared. The confusion matrix, overall accuracy and Kappa coefficient are employed to assess the methods’ performance. The evaluations demonstrate that the proposed solution outperforms the other initialization methods and can be applied for unsupervised classification of hyperspectral imagery for landcover mapping.

  11. Multishell method: Exact treatment of a cluster in an effective medium

    International Nuclear Information System (INIS)

    Gonis, A.; Garland, J.W.

    1977-01-01

    A method is presented for the exact determination of the Green's function of a cluster embedded in a given effective medium. This method, the multishell method, is applicable even to systems with off-diagonal disorder, extended-range hopping, multiple bands, and/or hybridization, and is computationally practicable for any system described by a tight-binding or interpolation-scheme Hamiltonian. It allows one to examine the effects of local environment on the densities of states and site spectral weight functions of disordered systems. For any given analytic effective medium characterized by a non-negative density of states the method yields analytic cluster Green's functions and non-negative site spectral weight functions. Previous methods used for the calculation of the Green's function of a cluster embedded in a given effective medium have not been exact. The results of numerical calculations for model systems show that even the best of these previous methods can lead to substantial errors, at least for small clusters in two- and three-dimensional lattices. These results also show that fluctuations in local environment have large effects on site spectral weight functions, even in cases in which the single-site coherent-potential approximation yields an accurate overall density of states

  12. Open-Source Sequence Clustering Methods Improve the State Of the Art.

    Science.gov (United States)

    Kopylova, Evguenia; Navas-Molina, Jose A; Mercier, Céline; Xu, Zhenjiang Zech; Mahé, Frédéric; He, Yan; Zhou, Hong-Wei; Rognes, Torbjørn; Caporaso, J Gregory; Knight, Rob

    2016-01-01

    Sequence clustering is a common early step in amplicon-based microbial community analysis, when raw sequencing reads are clustered into operational taxonomic units (OTUs) to reduce the run time of subsequent analysis steps. Here, we evaluated the performance of recently released state-of-the-art open-source clustering software products, namely, OTUCLUST, Swarm, SUMACLUST, and SortMeRNA, against current principal options (UCLUST and USEARCH) in QIIME, hierarchical clustering methods in mothur, and USEARCH's most recent clustering algorithm, UPARSE. All the latest open-source tools showed promising results, reporting up to 60% fewer spurious OTUs than UCLUST, indicating that the underlying clustering algorithm can vastly reduce the number of these derived OTUs. Furthermore, we observed that stringent quality filtering, such as is done in UPARSE, can cause a significant underestimation of species abundance and diversity, leading to incorrect biological results. Swarm, SUMACLUST, and SortMeRNA have been included in the QIIME 1.9.0 release. IMPORTANCE Massive collections of next-generation sequencing data call for fast, accurate, and easily accessible bioinformatics algorithms to perform sequence clustering. A comprehensive benchmark is presented, including open-source tools and the popular USEARCH suite. Simulated, mock, and environmental communities were used to analyze sensitivity, selectivity, species diversity (alpha and beta), and taxonomic composition. The results demonstrate that recent clustering algorithms can significantly improve accuracy and preserve estimated diversity without the application of aggressive filtering. Moreover, these tools are all open source, apply multiple levels of multithreading, and scale to the demands of modern next-generation sequencing data, which is essential for the analysis of massive multidisciplinary studies such as the Earth Microbiome Project (EMP) (J. A. Gilbert, J. K. Jansson, and R. Knight, BMC Biol 12:69, 2014, http

  13. Combined quantum mechanical and molecular mechanical method for metal-organic frameworks: proton topologies of NU-1000.

    Science.gov (United States)

    Wu, Xin-Ping; Gagliardi, Laura; Truhlar, Donald G

    2018-01-17

    Metal-organic frameworks (MOFs) are materials with applications in catalysis, gas separations, and storage. Quantum mechanical (QM) calculations can provide valuable guidance to understand and predict their properties. In order to make the calculations faster, rather than modeling these materials as periodic (infinite) systems, it is useful to construct finite models (called cluster models) and use subsystem methods such as fragment methods or combined quantum mechanical and molecular mechanical (QM/MM) methods. Here we employ a QM/MM methodology to study one particular MOF that has been of widespread interest because of its wide pores and good solvent and thermal stability, namely NU-1000, which contains hexanuclear zirconium nodes and 1,3,6,8-tetrakis(p-benzoic acid)pyrene (TBAPy 4- ) linkers. A modified version of the Bristow-Tiana-Walsh transferable force field has been developed to allow QM/MM calculations on NU-1000; we call the new parametrization the NU1T force field. We consider isomeric structures corresponding to various proton topologies of the [Zr 6 (μ 3 -O) 8 O 8 H 16 ] 8+ node of NU-1000, and we compute their relative energies using a QM/MM scheme designed for the present kind of problem. We compared the results to full quantum mechanical (QM) energy calculations and found that the QM/MM models can reproduce the full QM relative energetics (which span a range of 334 kJ mol -1 ) with a mean unsigned deviation (MUD) of only 2 kJ mol -1 . Furthermore, we found that the structures optimized by QM/MM are nearly identical to their full QM optimized counterparts.

  14. Investigation by perturbative and analytical method of electronic properties of square quantum well under electric field

    Directory of Open Access Journals (Sweden)

    Mustafa Kemal BAHAR

    2010-06-01

    Full Text Available In this study, the effects of applied electric field on the isolated square quantum well was investigated by analytic and perturbative method. The energy eigen values and wave functions in quantum well were found by perturbative method. Later, the electric field effects were investigated by analytic method, the results of perturbative and analytic method were compared. As well as both of results fit with each other, it was observed that externally applied electric field changed importantly electronic properties of the system.

  15. Transport Studies of Quantum Magnetism: Physics and Methods

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Minhyea [Univ. of Colorado, Boulder, CO (United States)

    2017-03-30

    The main goal of this project was to understand novel ground states of spin systems probed by thermal and electrical transport measurements. They are well-suited to characterize the nature of low-energy excitations as unique property of the ground state. More specifically, it was aimed to study the transverse electrical conductivity in the presence of non-collinear and non-coplanar spin ordering and the effects of gauge field as well as novel spin excitations as a coherent heat transport channel in insulating quantum magnets. Most of works done during the grant period focused on these topics. As a natural extension of the project's initial goals, the scope was broadened to include transport studies on the spin systems with strong spin-orbit coupling. One particular focus was an exploration of systems with strong magnetic anisotropy combined with non-trivial spin configuration. Magnetic anisotropy is directly related to implement the non-collinear spin ordering to the existing common geometry of planar devices and thus poses a significant potential. Work in this direction includes the comparison of the topological Hall signal under hydrostatic pressure and chemical doping, as well as the angular dependence dependence of the non-collinear spin ordered phase and their evolution up on temperature and field strength. Another focus was centered around the experimental identification of spin-originated heat carrying excitation in quasi two dimensional honeycomb lattice, where Kitaev type of quantum spin liquid phase is expected to emerge. In fact, when its long range magnetic order is destroyed by the applied field, we discovered anomalously large enhancement of thermal conductivity, for which proximate Kitaev excitations in field-induced spin liquid state are responsible for. This work, combined with further investigations in materials in the similar class may help establish the experimental characterization of new quantum spin liquid and their unique low energy

  16. Form gene clustering method about pan-ethnic-group products based on emotional semantic

    Science.gov (United States)

    Chen, Dengkai; Ding, Jingjing; Gao, Minzhuo; Ma, Danping; Liu, Donghui

    2016-09-01

    The use of pan-ethnic-group products form knowledge primarily depends on a designer's subjective experience without user participation. The majority of studies primarily focus on the detection of the perceptual demands of consumers from the target product category. A pan-ethnic-group products form gene clustering method based on emotional semantic is constructed. Consumers' perceptual images of the pan-ethnic-group products are obtained by means of product form gene extraction and coding and computer aided product form clustering technology. A case of form gene clustering about the typical pan-ethnic-group products is investigated which indicates that the method is feasible. This paper opens up a new direction for the future development of product form design which improves the agility of product design process in the era of Industry 4.0.

  17. Communication: Time-dependent optimized coupled-cluster method for multielectron dynamics

    Science.gov (United States)

    Sato, Takeshi; Pathak, Himadri; Orimo, Yuki; Ishikawa, Kenichi L.

    2018-02-01

    Time-dependent coupled-cluster method with time-varying orbital functions, called time-dependent optimized coupled-cluster (TD-OCC) method, is formulated for multielectron dynamics in an intense laser field. We have successfully derived the equations of motion for CC amplitudes and orthonormal orbital functions based on the real action functional, and implemented the method including double excitations (TD-OCCD) and double and triple excitations (TD-OCCDT) within the optimized active orbitals. The present method is size extensive and gauge invariant, a polynomial cost-scaling alternative to the time-dependent multiconfiguration self-consistent-field method. The first application of the TD-OCC method of intense-laser driven correlated electron dynamics in Ar atom is reported.

  18. Unsupervised Learning —A Novel Clustering Method for Rolling Bearing Faults Identification

    Science.gov (United States)

    Kai, Li; Bo, Luo; Tao, Ma; Xuefeng, Yang; Guangming, Wang

    2017-12-01

    To promptly process the massive fault data and automatically provide accurate diagnosis results, numerous studies have been conducted on intelligent fault diagnosis of rolling bearing. Among these studies, such as artificial neural networks, support vector machines, decision trees and other supervised learning methods are used commonly. These methods can detect the failure of rolling bearing effectively, but to achieve better detection results, it often requires a lot of training samples. Based on above, a novel clustering method is proposed in this paper. This novel method is able to find the correct number of clusters automatically the effectiveness of the proposed method is validated using datasets from rolling element bearings. The diagnosis results show that the proposed method can accurately detect the fault types of small samples. Meanwhile, the diagnosis results are also relative high accuracy even for massive samples.

  19. Determination of the transmission coefficients for quantum structures using FDTD method.

    Science.gov (United States)

    Peng, Yangyang; Wang, Xiaoying; Sui, Wenquan

    2011-12-01

    The purpose of this work is to develop a simple method to incorporate quantum effect in traditional finite-difference time-domain (FDTD) simulators. Witch could make it possible to co-simulate systems include quantum structures and traditional components. In this paper, tunneling transmission coefficient is calculated by solving time-domain Schrödinger equation with a developed FDTD technique, called FDTD-S method. To validate the feasibility of the method, a simple resonant tunneling diode (RTD) structure model has been simulated using the proposed method. The good agreement between the numerical and analytical results proves its accuracy. The effectness and accuracy of this approach makes it a potential method for analysis and design of hybrid systems includes quantum structures and traditional components.

  20. Clustering of attitudes towards obesity: a mixed methods study of Australian parents and children.

    Science.gov (United States)

    Olds, Tim; Thomas, Samantha; Lewis, Sophie; Petkov, John

    2013-10-12

    Current population-based anti-obesity campaigns often target individuals based on either weight or socio-demographic characteristics, and give a 'mass' message about personal responsibility. There is a recognition that attempts to influence attitudes and opinions may be more effective if they resonate with the beliefs that different groups have about the causes of, and solutions for, obesity. Limited research has explored how attitudinal factors may inform the development of both upstream and downstream social marketing initiatives. Computer-assisted face-to-face interviews were conducted with 159 parents and 184 of their children (aged 9-18 years old) in two Australian states. A mixed methods approach was used to assess attitudes towards obesity, and elucidate why different groups held various attitudes towards obesity. Participants were quantitatively assessed on eight dimensions relating to the severity and extent, causes and responsibility, possible remedies, and messaging strategies. Cluster analysis was used to determine attitudinal clusters. Participants were also able to qualify each answer. Qualitative responses were analysed both within and across attitudinal clusters using a constant comparative method. Three clusters were identified. Concerned Internalisers (27% of the sample) judged that obesity was a serious health problem, that Australia had among the highest levels of obesity in the world and that prevalence was rapidly increasing. They situated the causes and remedies for the obesity crisis in individual choices. Concerned Externalisers (38% of the sample) held similar views about the severity and extent of the obesity crisis. However, they saw responsibility and remedies as a societal rather than an individual issue. The final cluster, the Moderates, which contained significantly more children and males, believed that obesity was not such an important public health issue, and judged the extent of obesity to be less extreme than the other clusters

  1. Cluster analysis of European Y-chromosomal STR haplotypes using the discrete Laplace method

    DEFF Research Database (Denmark)

    Andersen, Mikkel Meyer; Eriksen, Poul Svante; Morling, Niels

    2014-01-01

    The European Y-chromosomal short tandem repeat (STR) haplotype distribution has previously been analysed in various ways. Here, we introduce a new way of analysing population substructure using a new method based on clustering within the discrete Laplace exponential family that models the probabi......The European Y-chromosomal short tandem repeat (STR) haplotype distribution has previously been analysed in various ways. Here, we introduce a new way of analysing population substructure using a new method based on clustering within the discrete Laplace exponential family that models...... the probability distribution of the Y-STR haplotypes. Creating a consistent statistical model of the haplotypes enables us to perform a wide range of analyses. Previously, haplotype frequency estimation using the discrete Laplace method has been validated. In this paper we investigate how the discrete Laplace...... method can be used for cluster analysis to further validate the discrete Laplace method. A very important practical fact is that the calculations can be performed on a normal computer. We identified two sub-clusters of the Eastern and Western European Y-STR haplotypes similar to results of previous...

  2. Detecting and extracting clusters in atom probe data: A simple, automated method using Voronoi cells

    International Nuclear Information System (INIS)

    Felfer, P.; Ceguerra, A.V.; Ringer, S.P.; Cairney, J.M.

    2015-01-01

    The analysis of the formation of clusters in solid solutions is one of the most common uses of atom probe tomography. Here, we present a method where we use the Voronoi tessellation of the solute atoms and its geometric dual, the Delaunay triangulation to test for spatial/chemical randomness of the solid solution as well as extracting the clusters themselves. We show how the parameters necessary for cluster extraction can be determined automatically, i.e. without user interaction, making it an ideal tool for the screening of datasets and the pre-filtering of structures for other spatial analysis techniques. Since the Voronoi volumes are closely related to atomic concentrations, the parameters resulting from this analysis can also be used for other concentration based methods such as iso-surfaces. - Highlights: • Cluster analysis of atom probe data can be significantly simplified by using the Voronoi cell volumes of the atomic distribution. • Concentration fields are defined on a single atomic basis using Voronoi cells. • All parameters for the analysis are determined by optimizing the separation probability of bulk atoms vs clustered atoms

  3. Chemical Reactivity as Described by Quantum Chemical Methods

    Directory of Open Access Journals (Sweden)

    F. De Proft

    2002-04-01

    Full Text Available Abstract: Density Functional Theory is situated within the evolution of Quantum Chemistry as a facilitator of computations and a provider of new, chemical insights. The importance of the latter branch of DFT, conceptual DFT is highlighted following Parr's dictum "to calculate a molecule is not to understand it". An overview is given of the most important reactivity descriptors and the principles they are couched in. Examples are given on the evolution of the structure-property-wave function triangle which can be considered as the central paradigm of molecular quantum chemistry to (for many purposes a structure-property-density triangle. Both kinetic as well as thermodynamic aspects can be included when further linking reactivity to the property vertex. In the field of organic chemistry, the ab initio calculation of functional group properties and their use in studies on acidity and basicity is discussed together with the use of DFT descriptors to study the kinetics of SN2 reactions and the regioselectivity in Diels Alder reactions. Similarity in reactivity is illustrated via a study on peptide isosteres. In the field of inorganic chemistry non empirical studies of adsorption of small molecules in zeolite cages are discussed providing Henry constants and separation constants, the latter in remarkable good agreement with experiments. Possible refinements in a conceptual DFT context are presented. Finally an example from biochemistry is discussed : the influence of point mutations on the catalytic activity of subtilisin.

  4. An efficient quantum mechanical method for radical pair recombination reactions.

    Science.gov (United States)

    Lewis, Alan M; Fay, Thomas P; Manolopoulos, David E

    2016-12-28

    The standard quantum mechanical expressions for the singlet and triplet survival probabilities and product yields of a radical pair recombination reaction involve a trace over the states in a combined electronic and nuclear spin Hilbert space. If this trace is evaluated deterministically, by performing a separate time-dependent wavepacket calculation for each initial state in the Hilbert space, the computational effort scales as O(Z 2 log⁡Z), where Z is the total number of nuclear spin states. Here we show that the trace can also be evaluated stochastically, by exploiting the properties of spin coherent states. This results in a computational effort of O(MZlog⁡Z), where M is the number of Monte Carlo samples needed for convergence. Example calculations on a strongly coupled radical pair with Z>10 6 show that the singlet yield can be converged to graphical accuracy using just M=200 samples, resulting in a speed up by a factor of >5000 over a standard deterministic calculation. We expect that this factor will greatly facilitate future quantum mechanical simulations of a wide variety of radical pairs of interest in chemistry and biology.

  5. Towards spectral geometric methods for Euclidean quantum gravity

    Science.gov (United States)

    Panine, Mikhail; Kempf, Achim

    2016-04-01

    The unification of general relativity with quantum theory will also require a coming together of the two quite different mathematical languages of general relativity and quantum theory, i.e., of differential geometry and functional analysis, respectively. Of particular interest in this regard is the field of spectral geometry, which studies to which extent the shape of a Riemannian manifold is describable in terms of the spectra of differential operators defined on the manifold. Spectral geometry is hard because it is highly nonlinear, but linearized spectral geometry, i.e., the task to determine small shape changes from small spectral changes, is much more tractable and may be iterated to approximate the full problem. Here, we generalize this approach, allowing, in particular, nonequal finite numbers of shape and spectral degrees of freedom. This allows us to study how well the shape degrees of freedom are encoded in the eigenvalues. We apply this strategy numerically to a class of planar domains and find that the reconstruction of small shape changes from small spectral changes is possible if enough eigenvalues are used. While isospectral nonisometric shapes are known to exist, we find evidence that generically shaped isospectral nonisometric shapes, if existing, are exceedingly rare.

  6. Clustering self-organizing maps (SOM) method for human papillomavirus (HPV) DNA as the main cause of cervical cancer disease

    Science.gov (United States)

    Bustamam, A.; Aldila, D.; Fatimah, Arimbi, M. D.

    2017-07-01

    One of the most widely used clustering method, since it has advantage on its robustness, is Self-Organizing Maps (SOM) method. This paper discusses the application of SOM method on Human Papillomavirus (HPV) DNA which is the main cause of cervical cancer disease, the most dangerous cancer in developing countries. We use 18 types of HPV DNA-based on the newest complete genome. By using open-source-based program R, clustering process can separate 18 types of HPV into two different clusters. There are two types of HPV in the first cluster while 16 others in the second cluster. The analyzing result of 18 types HPV based on the malignancy of the virus (the difficultness to cure). Two of HPV types the first cluster can be classified as tame HPV, while 16 others in the second cluster are classified as vicious HPV.

  7. A comparison of three clustering methods for finding subgroups in MRI, SMS or clinical data

    DEFF Research Database (Denmark)

    Kent, Peter; Jensen, Rikke K; Kongsted, Alice

    2014-01-01

    ). There is a scarcity of head-to-head comparisons that can inform the choice of which clustering method might be suitable for particular clinical datasets and research questions. Therefore, the aim of this study was to perform a head-to-head comparison of three commonly available methods (SPSS TwoStep CA, Latent Gold...... LCA and SNOB LCA). METHODS: The performance of these three methods was compared: (i) quantitatively using the number of subgroups detected, the classification probability of individuals into subgroups, the reproducibility of results, and (ii) qualitatively using subjective judgments about each program...... classify individuals into those subgroups. CONCLUSIONS: Our subjective judgement was that Latent Gold offered the best balance of sensitivity to subgroups, ease of use and presentation of results with these datasets but we recognise that different clustering methods may suit other types of data...

  8. A method to determine the number of nanoparticles in a cluster using conventional optical microscopes

    International Nuclear Information System (INIS)

    Kang, Hyeonggon; Attota, Ravikiran; Tondare, Vipin; Vladár, András E.; Kavuri, Premsagar

    2015-01-01

    We present a method that uses conventional optical microscopes to determine the number of nanoparticles in a cluster, which is typically not possible using traditional image-based optical methods due to the diffraction limit. The method, called through-focus scanning optical microscopy (TSOM), uses a series of optical images taken at varying focus levels to achieve this. The optical images cannot directly resolve the individual nanoparticles, but contain information related to the number of particles. The TSOM method makes use of this information to determine the number of nanoparticles in a cluster. Initial good agreement between the simulations and the measurements is also presented. The TSOM method can be applied to fluorescent and non-fluorescent as well as metallic and non-metallic nano-scale materials, including soft materials, making it attractive for tag-less, high-speed, optical analysis of nanoparticles down to 45 nm diameter

  9. Research on Quantum Authentication Methods for the Secure Access Control Among Three Elements of Cloud Computing

    Science.gov (United States)

    Dong, Yumin; Xiao, Shufen; Ma, Hongyang; Chen, Libo

    2016-12-01

    Cloud computing and big data have become the developing engine of current information technology (IT) as a result of the rapid development of IT. However, security protection has become increasingly important for cloud computing and big data, and has become a problem that must be solved to develop cloud computing. The theft of identity authentication information remains a serious threat to the security of cloud computing. In this process, attackers intrude into cloud computing services through identity authentication information, thereby threatening the security of data from multiple perspectives. Therefore, this study proposes a model for cloud computing protection and management based on quantum authentication, introduces the principle of quantum authentication, and deduces the quantum authentication process. In theory, quantum authentication technology can be applied in cloud computing for security protection. This technology cannot be cloned; thus, it is more secure and reliable than classical methods.

  10. Clustering method to process signals from a CdZnTe detector

    International Nuclear Information System (INIS)

    Zhang, Lan; Takahashi, Hiroyuki; Fukuda, Daiji; Nakazawa, Masaharu

    2001-01-01

    The poor mobility of holes in a compound semiconductor detector results in the imperfect collection of the primary charge deposited in the detector. Furthermore the fluctuation of the charge loss efficiency due to the change in the hole collection path length seriously degrades the energy resolution of the detector. Since the charge collection efficiency varies with the signal waveform, we can expect the improvement of the energy resolution through a proper waveform signal processing method. We developed a new digital signal processing technique, a clustering method which derives typical patterns containing the information on the real situation inside a detector from measured signals. The obtained typical patterns for the detector are then used for the pattern matching method. Measured signals are classified through analyzing the practical waveform variation due to the charge trapping, the electric field and the crystal defect etc. Signals with similar shape are placed into the same cluster. For each cluster we calculate an average waveform as a reference pattern. Using these reference patterns obtained from all the clusters, we can classify other measured signal waveforms from the same detector. Then signals are independently processed according to the classified category and form corresponding spectra. Finally these spectra are merged into one spectrum by multiplying normalization coefficients. The effectiveness of this method was verified with a CdZnTe detector of 2 mm thick and a 137 Cs gamma-ray source. The obtained energy resolution as improved to about 8 keV (FWHM). Because the clustering method is only related to the measured waveforms, it can be applied to any type and size of detectors and compatible with any type of filtering methods. (author)

  11. Methods for simultaneously identifying coherent local clusters with smooth global patterns in gene expression profiles

    Directory of Open Access Journals (Sweden)

    Lee Yun-Shien

    2008-03-01

    Full Text Available Abstract Background The hierarchical clustering tree (HCT with a dendrogram 1 and the singular value decomposition (SVD with a dimension-reduced representative map 2 are popular methods for two-way sorting the gene-by-array matrix map employed in gene expression profiling. While HCT dendrograms tend to optimize local coherent clustering patterns, SVD leading eigenvectors usually identify better global grouping and transitional structures. Results This study proposes a flipping mechanism for a conventional agglomerative HCT using a rank-two ellipse (R2E, an improved SVD algorithm for sorting purpose seriation by Chen 3 as an external reference. While HCTs always produce permutations with good local behaviour, the rank-two ellipse seriation gives the best global grouping patterns and smooth transitional trends. The resulting algorithm automatically integrates the desirable properties of each method so that users have access to a clustering and visualization environment for gene expression profiles that preserves coherent local clusters and identifies global grouping trends. Conclusion We demonstrate, through four examples, that the proposed method not only possesses better numerical and statistical properties, it also provides more meaningful biomedical insights than other sorting algorithms. We suggest that sorted proximity matrices for genes and arrays, in addition to the gene-by-array expression matrix, can greatly aid in the search for comprehensive understanding of gene expression structures. Software for the proposed methods can be obtained at http://gap.stat.sinica.edu.tw/Software/GAP.

  12. Statistical method on nonrandom clustering with application to somatic mutations in cancer

    Directory of Open Access Journals (Sweden)

    Rejto Paul A

    2010-01-01

    Full Text Available Abstract Background Human cancer is caused by the accumulation of tumor-specific mutations in oncogenes and tumor suppressors that confer a selective growth advantage to cells. As a consequence of genomic instability and high levels of proliferation, many passenger mutations that do not contribute to the cancer phenotype arise alongside mutations that drive oncogenesis. While several approaches have been developed to separate driver mutations from passengers, few approaches can specifically identify activating driver mutations in oncogenes, which are more amenable for pharmacological intervention. Results We propose a new statistical method for detecting activating mutations in cancer by identifying nonrandom clusters of amino acid mutations in protein sequences. A probability model is derived using order statistics assuming that the location of amino acid mutations on a protein follows a uniform distribution. Our statistical measure is the differences between pair-wise order statistics, which is equivalent to the size of an amino acid mutation cluster, and the probabilities are derived from exact and approximate distributions of the statistical measure. Using data in the Catalog of Somatic Mutations in Cancer (COSMIC database, we have demonstrated that our method detects well-known clusters of activating mutations in KRAS, BRAF, PI3K, and β-catenin. The method can also identify new cancer targets as well as gain-of-function mutations in tumor suppressors. Conclusions Our proposed method is useful to discover activating driver mutations in cancer by identifying nonrandom clusters of somatic amino acid mutations in protein sequences.

  13. Methods for accurate calculations in high-energy quantum electrodynamics

    Energy Technology Data Exchange (ETDEWEB)

    Ericsson, K. E. [Institute of Theoretical Physics, Uppsala (Sweden)

    1963-01-15

    In this paper ''quantum electrodynamics'' (QED) will be used in the sense of a closed theory of point-like photons and electrons. Muons could then easily be included. We make the usual assumption that the perturbation expansion of renormalized QED gives at least an asymptotic expression of the exact theory, i.e. that the sum over a few terms in the beginning of the perturbation series is a good approximation of the exact theory. We expect QED in this sense to break down at small distances, i. e. at large momentum transfers, because of structure effects resulting from other kinds of interaction, primarily the interactions of the electromagnetic field with the current of strongly interacting particles. This will first show up as vacuum polarization through mesons. On the other hand we have no reason to believe that the fundamental theory of electrodynamics, i.e. the theory of a massless vector field interacting with a.conserved current, will break down.

  14. An accurate potential energy surface for the F + H2 → HF + H reaction by the coupled-cluster method

    International Nuclear Information System (INIS)

    Chen, Jun; Sun, Zhigang; Zhang, Dong H.

    2015-01-01

    A three dimensional potential energy surface for the F + H 2 → HF + H reaction has been computed by the spin unrestricted coupled cluster method with singles, doubles, triples, and perturbative quadruples [UCCSDT(2) Q ] using the augmented correlation-consistent polarised valence quadruple zeta basis set for the fluorine atom and the correlation-consistent polarised valence quadruple zeta basis set for the hydrogen atom. All the calculations are based on the restricted open-shell Hartree-Fock orbitals, together with the frozen core approximations, and the UCCSD(T)/complete basis set (CBS) correction term was included. The global potential energy surface was calculated by fitting the sampled ab initio points without any scaling factor for the correlation energy part using a neutral network function method. Extensive dynamics calculations have been carried out on the potential energy surface. The reaction rate constants, integral cross sections, product rotational states distribution, and forward and backward scattering as a function of collision energy of the F + HD → HF + D, F + HD → DF + H, and F + H 2 reaction, were calculated by the time-independent quantum dynamics scattering theory using the new surface. The satisfactory agreement with the reported experimental observations previously demonstrates the accuracy of the new potential energy surface

  15. Annotated Computer Output for Illustrative Examples of Clustering Using the Mixture Method and Two Comparable Methods from SAS.

    Science.gov (United States)

    1987-06-26

    BUREAU OF STANDAR-S1963-A Nw BOM -ILE COPY -. 4eo .?3sa.9"-,,A WIN* MAT HEMATICAL SCIENCES _*INSTITUTE AD-A184 687 DTICS!ELECTE ANNOTATED COMPUTER OUTPUT...intoduction to the use of mixture models in clustering. Cornell University Biometrics Unit Technical Report BU-920-M and Mathematical Sciences Institute...mixture method and two comparable methods from SAS. Cornell University Biometrics Unit Technical Report BU-921-M and Mathematical Sciences Institute

  16. Cluster-cluster clustering

    International Nuclear Information System (INIS)

    Barnes, J.; Dekel, A.; Efstathiou, G.; Frenk, C.S.; Yale Univ., New Haven, CT; California Univ., Santa Barbara; Cambridge Univ., England; Sussex Univ., Brighton, England)

    1985-01-01

    The cluster correlation function xi sub c(r) is compared with the particle correlation function, xi(r) in cosmological N-body simulations with a wide range of initial conditions. The experiments include scale-free initial conditions, pancake models with a coherence length in the initial density field, and hybrid models. Three N-body techniques and two cluster-finding algorithms are used. In scale-free models with white noise initial conditions, xi sub c and xi are essentially identical. In scale-free models with more power on large scales, it is found that the amplitude of xi sub c increases with cluster richness; in this case the clusters give a biased estimate of the particle correlations. In the pancake and hybrid models (with n = 0 or 1), xi sub c is steeper than xi, but the cluster correlation length exceeds that of the points by less than a factor of 2, independent of cluster richness. Thus the high amplitude of xi sub c found in studies of rich clusters of galaxies is inconsistent with white noise and pancake models and may indicate a primordial fluctuation spectrum with substantial power on large scales. 30 references

  17. Research of the Space Clustering Method for the Airport Noise Data Minings

    Directory of Open Access Journals (Sweden)

    Jiwen Xie

    2014-03-01

    Full Text Available Mining the distribution pattern and evolution of the airport noise from the airport noise data and the geographic information of the monitoring points is of great significance for the scientific and rational governance of airport noise pollution problem. However, most of the traditional clustering methods are based on the closeness of space location or the similarity of non-spatial features, which split the duality of space elements, resulting in that the clustering result has difficult in satisfying both the closeness of space location and the similarity of non-spatial features. This paper, therefore, proposes a spatial clustering algorithm based on dual-distance. This algorithm uses a distance function as the similarity measure function in which spatial features and non-spatial features are combined. The experimental results show that the proposed algorithm can discover the noise distribution pattern around the airport effectively.

  18. Clustered iterative stochastic ensemble method for multi-modal calibration of subsurface flow models

    KAUST Repository

    Elsheikh, Ahmed H.

    2013-05-01

    A novel multi-modal parameter estimation algorithm is introduced. Parameter estimation is an ill-posed inverse problem that might admit many different solutions. This is attributed to the limited amount of measured data used to constrain the inverse problem. The proposed multi-modal model calibration algorithm uses an iterative stochastic ensemble method (ISEM) for parameter estimation. ISEM employs an ensemble of directional derivatives within a Gauss-Newton iteration for nonlinear parameter estimation. ISEM is augmented with a clustering step based on k-means algorithm to form sub-ensembles. These sub-ensembles are used to explore different parts of the search space. Clusters are updated at regular intervals of the algorithm to allow merging of close clusters approaching the same local minima. Numerical testing demonstrates the potential of the proposed algorithm in dealing with multi-modal nonlinear parameter estimation for subsurface flow models. © 2013 Elsevier B.V.

  19. Implementation of K-Means Clustering Method for Electronic Learning Model

    Science.gov (United States)

    Latipa Sari, Herlina; Suranti Mrs., Dewi; Natalia Zulita, Leni

    2017-12-01

    Teaching and Learning process at SMK Negeri 2 Bengkulu Tengah has applied e-learning system for teachers and students. The e-learning was based on the classification of normative, productive, and adaptive subjects. SMK Negeri 2 Bengkulu Tengah consisted of 394 students and 60 teachers with 16 subjects. The record of e-learning database was used in this research to observe students’ activity pattern in attending class. K-Means algorithm in this research was used to classify students’ learning activities using e-learning, so that it was obtained cluster of students’ activity and improvement of student’s ability. Implementation of K-Means Clustering method for electronic learning model at SMK Negeri 2 Bengkulu Tengah was conducted by observing 10 students’ activities, namely participation of students in the classroom, submit assignment, view assignment, add discussion, view discussion, add comment, download course materials, view article, view test, and submit test. In the e-learning model, the testing was conducted toward 10 students that yielded 2 clusters of membership data (C1 and C2). Cluster 1: with membership percentage of 70% and it consisted of 6 members, namely 1112438 Anggi Julian, 1112439 Anis Maulita, 1112441 Ardi Febriansyah, 1112452 Berlian Sinurat, 1112460 Dewi Anugrah Anwar and 1112467 Eka Tri Oktavia Sari. Cluster 2:with membership percentage of 30% and it consisted of 4 members, namely 1112463 Dosita Afriyani, 1112471 Erda Novita, 1112474 Eskardi and 1112477 Fachrur Rozi.

  20. Study of methods to increase cluster/dislocation loop densities in electrodes

    Science.gov (United States)

    Yang, Xiaoling; Miley, George H.

    2009-03-01

    Recent research has developed a technique for imbedding ultra-high density deuterium ``clusters'' (50 to 100 atoms per cluster) in various metals such as Palladium (Pd), Beryllium (Be) and Lithium (Li). It was found the thermally dehydrogenated PdHx retained the clusters and exhibited up to 12 percent lower resistance compared to the virginal Pd samplesootnotetextA. G. Lipson, et al. Phys. Solid State. 39 (1997) 1891. SQUID measurements showed that in Pd these condensed matter clusters approach metallic conditions, exhibiting superconducting propertiesootnotetextA. Lipson, et al. Phys. Rev. B 72, 212507 (2005ootnotetextA. G. Lipson, et al. Phys. Lett. A 339, (2005) 414-423. If the fabrication methods under study are successful, a large packing fraction of nuclear reactive clusters can be developed in the electrodes by electrolyte or high pressure gas loading. This will provide a much higher low-energy-nuclear- reaction (LENR) rate than achieved with earlier electrodeootnotetextCastano, C.H., et al. Proc. ICCF-9, Beijing, China 19-24 May, 2002..

  1. Coordinate-Based Clustering Method for Indoor Fingerprinting Localization in Dense Cluttered Environments

    Directory of Open Access Journals (Sweden)

    Wen Liu

    2016-12-01

    Full Text Available Indoor positioning technologies has boomed recently because of the growing commercial interest in indoor location-based service (ILBS. Due to the absence of satellite signal in Global Navigation Satellite System (GNSS, various technologies have been proposed for indoor applications. Among them, Wi-Fi fingerprinting has been attracting much interest from researchers because of its pervasive deployment, flexibility and robustness to dense cluttered indoor environments. One challenge, however, is the deployment of Access Points (AP, which would bring a significant influence on the system positioning accuracy. This paper concentrates on WLAN based fingerprinting indoor location by analyzing the AP deployment influence, and studying the advantages of coordinate-based clustering compared to traditional RSS-based clustering. A coordinate-based clustering method for indoor fingerprinting location, named Smallest-Enclosing-Circle-based (SEC, is then proposed aiming at reducing the positioning error lying in the AP deployment and improving robustness to dense cluttered environments. All measurements are conducted in indoor public areas, such as the National Center For the Performing Arts (as Test-bed 1 and the XiDan Joy City (Floors 1 and 2, as Test-bed 2, and results show that SEC clustering algorithm can improve system positioning accuracy by about 32.7% for Test-bed 1, 71.7% for Test-bed 2 Floor 1 and 73.7% for Test-bed 2 Floor 2 compared with traditional RSS-based clustering algorithms such as K-means.

  2. Coordinate-Based Clustering Method for Indoor Fingerprinting Localization in Dense Cluttered Environments.

    Science.gov (United States)

    Liu, Wen; Fu, Xiao; Deng, Zhongliang

    2016-12-02

    Indoor positioning technologies has boomed recently because of the growing commercial interest in indoor location-based service (ILBS). Due to the absence of satellite signal in Global Navigation Satellite System (GNSS), various technologies have been proposed for indoor applications. Among them, Wi-Fi fingerprinting has been attracting much interest from researchers because of its pervasive deployment, flexibility and robustness to dense cluttered indoor environments. One challenge, however, is the deployment of Access Points (AP), which would bring a significant influence on the system positioning accuracy. This paper concentrates on WLAN based fingerprinting indoor location by analyzing the AP deployment influence, and studying the advantages of coordinate-based clustering compared to traditional RSS-based clustering. A coordinate-based clustering method for indoor fingerprinting location, named Smallest-Enclosing-Circle-based (SEC), is then proposed aiming at reducing the positioning error lying in the AP deployment and improving robustness to dense cluttered environments. All measurements are conducted in indoor public areas, such as the National Center For the Performing Arts (as Test-bed 1) and the XiDan Joy City (Floors 1 and 2, as Test-bed 2), and results show that SEC clustering algorithm can improve system positioning accuracy by about 32.7% for Test-bed 1, 71.7% for Test-bed 2 Floor 1 and 73.7% for Test-bed 2 Floor 2 compared with traditional RSS-based clustering algorithms such as K-means.

  3. Determinantal and worldline quantum Monte Carlo methods for many-body systems

    International Nuclear Information System (INIS)

    Vekic, M.; White, S.R.

    1993-01-01

    We examine three different quantum Monte Carlo methods for studying systems of interacting particles. The determinantal quantum Monte Carlo method is compared to two different worldline simulations. The first worldline method consists of a simulation carried out in the real-space basis, while the second method is implemented using as basis the eigenstates of the Hamiltonian on blocks of the two-dimensional lattice. We look, in particular, at the Hubbard model on a 4x4 lattice with periodic boundary conditions. The block method is superior to the real-space method in terms of the computational cost of the simulation, but shows a much worse negative sign problem. For larger values of U and away from half-filling it is found that the real-space method can provide results at lower temperatures than the determinantal method. We show that the sign problem in the block method can be slightly improved by an appropriate choice of basis

  4. IP2P K-means: an efficient method for data clustering on sensor networks

    Directory of Open Access Journals (Sweden)

    Peyman Mirhadi

    2013-03-01

    Full Text Available Many wireless sensor network applications require data gathering as the most important parts of their operations. There are increasing demands for innovative methods to improve energy efficiency and to prolong the network lifetime. Clustering is considered as an efficient topology control methods in wireless sensor networks, which can increase network scalability and lifetime. This paper presents a method, IP2P K-means – Improved P2P K-means, which uses efficient leveling in clustering approach, reduces false labeling and restricts the necessary communication among various sensors, which obviously saves more energy. The proposed method is examined in Network Simulator Ver.2 (NS2 and the preliminary results show that the algorithm works effectively and relatively more precisely.

  5. Method for Determining Appropriate Clustering Criteria of Location-Sensing Data

    Directory of Open Access Journals (Sweden)

    Youngmin Lee

    2016-08-01

    Full Text Available Large quantities of location-sensing data are generated from location-based social network services. These data are provided as point properties with location coordinates acquired from a global positioning system or Wi-Fi signal. To show the point data on multi-scale map services, the data should be represented by clusters following a grid-based clustering method, in which an appropriate grid size should be determined. Currently, there are no criteria for determining the proper grid size, and the modifiable areal unit problem has been formulated for the purpose of addressing this issue. The method proposed in this paper is applies a hexagonal grid to geotagged Twitter point data, considering the grid size in terms of both quantity and quality to minimize the limitations associated with the modifiable areal unit problem. Quantitatively, we reduced the original Twitter point data by an appropriate amount using Töpfer’s radical law. Qualitatively, we maintained the original distribution characteristics using Moran’s I. Finally, we determined the appropriate sizes of clusters from zoom levels 9–13 by analyzing the distribution of data on the graphs. Based on the visualized clustering results, we confirm that the original distribution pattern is effectively maintained using the proposed method.

  6. Smoothed Particle Inference: A Kilo-Parametric Method for X-ray Galaxy Cluster Modeling

    Energy Technology Data Exchange (ETDEWEB)

    Peterson, John R.; Marshall, P.J.; /KIPAC, Menlo Park; Andersson, K.; /Stockholm U. /SLAC

    2005-08-05

    We propose an ambitious new method that models the intracluster medium in clusters of galaxies as a set of X-ray emitting smoothed particles of plasma. Each smoothed particle is described by a handful of parameters including temperature, location, size, and elemental abundances. Hundreds to thousands of these particles are used to construct a model cluster of galaxies, with the appropriate complexity estimated from the data quality. This model is then compared iteratively with X-ray data in the form of adaptively binned photon lists via a two-sample likelihood statistic and iterated via Markov Chain Monte Carlo. The complex cluster model is propagated through the X-ray instrument response using direct sampling Monte Carlo methods. Using this approach the method can reproduce many of the features observed in the X-ray emission in a less assumption-dependent way that traditional analyses, and it allows for a more detailed characterization of the density, temperature, and metal abundance structure of clusters. Multi-instrument X-ray analyses and simultaneous X-ray, Sunyaev-Zeldovich (SZ), and lensing analyses are a straight-forward extension of this methodology. Significant challenges still exist in understanding the degeneracy in these models and the statistical noise induced by the complexity of the models.

  7. A localized in vivo detection method for lactate using zero quantum coherence techniques

    NARCIS (Netherlands)

    van Dijk, J. E.; Bosman, D. K.; Chamuleau, R. A.; Bovee, W. M.

    1991-01-01

    A method is described to selectively measure lactate in vivo using proton zero quantum coherence techniques. The signal from lipids is eliminated. A surface coil and additionally slice selective localization are used. The resulting spectra demonstrate the good performance of the method

  8. 2D Quantum Simulation of MOSFET Using the Non Equilibrium Green's Function Method

    Science.gov (United States)

    Svizhenko, Alexel; Anantram, M. P.; Govindan, T. R.; Yan, Jerry (Technical Monitor)

    2000-01-01

    The objectives this viewgraph presentation summarizes include: (1) the development of a quantum mechanical simulator for ultra short channel MOSFET simulation, including theory, physical approximations, and computer code; (2) explore physics that is not accessible by semiclassical methods; (3) benchmarking of semiclassical and classical methods; and (4) study other two-dimensional devices and molecular structure, from discretized Hamiltonian to tight-binding Hamiltonian.

  9. Quantum simulation of superconductors on quantum computers. Toward the first applications of quantum processors

    International Nuclear Information System (INIS)

    Dallaire-Demers, Pierre-Luc

    2016-01-01

    Quantum computers are the ideal platform for quantum simulations. Given enough coherent operations and qubits, such machines can be leveraged to simulate strongly correlated materials, where intricate quantum effects give rise to counter-intuitive macroscopic phenomena such as high-temperature superconductivity. Many phenomena of strongly correlated materials are encapsulated in the Fermi-Hubbard model. In general, no closed-form solution is known for lattices of more than one spatial dimension, but they 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 in finding its self-energy through a variational principle. As is shown in this thesis, 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. We show 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. We also provide a gate decomposition of the cluster Hamiltonian and a simple planar architecture for a quantum simulator that can also be used to simulate more general fermionic systems. We briefly analyze the Trotter-Suzuki errors and estimate the scaling properties of the algorithm for more complex applications. A quantum computer with a few tens of qubits could therefore simulate the thermodynamic properties of complex fermionic lattices inaccessible to classical supercomputers.

  10. Quantum simulation of superconductors on quantum computers. Toward the first applications of quantum processors

    Energy Technology Data Exchange (ETDEWEB)

    Dallaire-Demers, Pierre-Luc

    2016-10-07

    Quantum computers are the ideal platform for quantum simulations. Given enough coherent operations and qubits, such machines can be leveraged to simulate strongly correlated materials, where intricate quantum effects give rise to counter-intuitive macroscopic phenomena such as high-temperature superconductivity. Many phenomena of strongly correlated materials are encapsulated in the Fermi-Hubbard model. In general, no closed-form solution is known for lattices of more than one spatial dimension, but they 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 in finding its self-energy through a variational principle. As is shown in this thesis, 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. We show 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. We also provide a gate decomposition of the cluster Hamiltonian and a simple planar architecture for a quantum simulator that can also be used to simulate more general fermionic systems. We briefly analyze the Trotter-Suzuki errors and estimate the scaling properties of the algorithm for more complex applications. A quantum computer with a few tens of qubits could therefore simulate the thermodynamic properties of complex fermionic lattices inaccessible to classical supercomputers.

  11. Relativistic rise measurement by cluster counting method in time expansion chamber

    International Nuclear Information System (INIS)

    Rehak, P.; Walenta, A.H.

    1979-10-01

    A new approach to the measurement of the ionization energy loss for the charged particle identification in the region of the relativistic rise was tested experimentally. The method consists of determining in a special drift chamber (TEC) the number of clusters of the primary ionization. The method gives almost the full relativistic rise and narrower landau distribution. The consequences for a practical detector are discussed

  12. Stepwise threshold clustering: a new method for genotyping MHC loci using next-generation sequencing technology.

    Directory of Open Access Journals (Sweden)

    William E Stutz

    Full Text Available Genes of the vertebrate major histocompatibility complex (MHC are of great interest to biologists because of their important role in immunity and disease, and their extremely high levels of genetic diversity. Next generation sequencing (NGS technologies are quickly becoming the method of choice for high-throughput genotyping of multi-locus templates like MHC in non-model organisms. Previous approaches to genotyping MHC genes using NGS technologies suffer from two problems:1 a "gray zone" where low frequency alleles and high frequency artifacts can be difficult to disentangle and 2 a similar sequence problem, where very similar alleles can be difficult to distinguish as two distinct alleles. Here were present a new method for genotyping MHC loci--Stepwise Threshold Clustering (STC--that addresses these problems by taking full advantage of the increase in sequence data provided by NGS technologies. Unlike previous approaches for genotyping MHC with NGS data that attempt to classify individual sequences as alleles or artifacts, STC uses a quasi-Dirichlet clustering algorithm to cluster similar sequences at increasing levels of sequence similarity. By applying frequency and similarity based criteria to clusters rather than individual sequences, STC is able to successfully identify clusters of sequences that correspond to individual or similar alleles present in the genomes of individual samples. Furthermore, STC does not require duplicate runs of all samples, increasing the number of samples that can be genotyped in a given project. We show how the STC method works using a single sample library. We then apply STC to 295 threespine stickleback (Gasterosteus aculeatus samples from four populations and show that neighboring populations differ significantly in MHC allele pools. We show that STC is a reliable, accurate, efficient, and flexible method for genotyping MHC that will be of use to biologists interested in a variety of downstream applications.

  13. Quantum Monte Carlo methods and strongly correlated electrons on honeycomb structures

    Energy Technology Data Exchange (ETDEWEB)

    Lang, Thomas C.

    2010-12-16

    In this thesis we apply recently developed, as well as sophisticated quantum Monte Carlo methods to numerically investigate models of strongly correlated electron systems on honeycomb structures. The latter are of particular interest owing to their unique properties when simulating electrons on them, like the relativistic dispersion, strong quantum fluctuations and their resistance against instabilities. This work covers several projects including the advancement of the weak-coupling continuous time quantum Monte Carlo and its application to zero temperature and phonons, quantum phase transitions of valence bond solids in spin-1/2 Heisenberg systems using projector quantum Monte Carlo in the valence bond basis, and the magnetic field induced transition to a canted antiferromagnet of the Hubbard model on the honeycomb lattice. The emphasis lies on two projects investigating the phase diagram of the SU(2) and the SU(N)-symmetric Hubbard model on the hexagonal lattice. At sufficiently low temperatures, condensed-matter systems tend to develop order. An exception are quantum spin-liquids, where fluctuations prevent a transition to an ordered state down to the lowest temperatures. Previously elusive in experimentally relevant microscopic two-dimensional models, we show by means of large-scale quantum Monte Carlo simulations of the SU(2) Hubbard model on the honeycomb lattice, that a quantum spin-liquid emerges between the state described by massless Dirac fermions and an antiferromagnetically ordered Mott insulator. This unexpected quantum-disordered state is found to be a short-range resonating valence bond liquid, akin to the one proposed for high temperature superconductors. Inspired by the rich phase diagrams of SU(N) models we study the SU(N)-symmetric Hubbard Heisenberg quantum antiferromagnet on the honeycomb lattice to investigate the reliability of 1/N corrections to large-N results by means of numerically exact QMC simulations. We study the melting of phases

  14. Classical Wigner method with an effective quantum force: application to reaction rates.

    Science.gov (United States)

    Poulsen, Jens Aage; Li, Huaqing; Nyman, Gunnar

    2009-07-14

    We construct an effective "quantum force" to be used in the classical molecular dynamics part of the classical Wigner method when determining correlation functions. The quantum force is obtained by estimating the most important short time separation of the Feynman paths that enter into the expression for the correlation function. The evaluation of the force is then as easy as classical potential energy evaluations. The ideas are tested on three reaction rate problems. The resulting transmission coefficients are in much better agreement with accurate results than transmission coefficients from the ordinary classical Wigner method.

  15. a Three-Step Spatial-Temporal Clustering Method for Human Activity Pattern Analysis

    Science.gov (United States)

    Huang, W.; Li, S.; Xu, S.

    2016-06-01

    How people move in cities and what they do in various locations at different times form human activity patterns. Human activity pattern plays a key role in in urban planning, traffic forecasting, public health and safety, emergency response, friend recommendation, and so on. Therefore, scholars from different fields, such as social science, geography, transportation, physics and computer science, have made great efforts in modelling and analysing human activity patterns or human mobility patterns. One of the essential tasks in such studies is to find the locations or places where individuals stay to perform some kind of activities before further activity pattern analysis. In the era of Big Data, the emerging of social media along with wearable devices enables human activity data to be collected more easily and efficiently. Furthermore, the dimension of the accessible human activity data has been extended from two to three (space or space-time) to four dimensions (space, time and semantics). More specifically, not only a location and time that people stay and spend are collected, but also what people "say" for in a location at a time can be obtained. The characteristics of these datasets shed new light on the analysis of human mobility, where some of new methodologies should be accordingly developed to handle them. Traditional methods such as neural networks, statistics and clustering have been applied to study human activity patterns using geosocial media data. Among them, clustering methods have been widely used to analyse spatiotemporal patterns. However, to our best knowledge, few of clustering algorithms are specifically developed for handling the datasets that contain spatial, temporal and semantic aspects all together. In this work, we propose a three-step human activity clustering method based on space, time and semantics to fill this gap. One-year Twitter data, posted in Toronto, Canada, is used to test the clustering-based method. The results show that the

  16. A THREE-STEP SPATIAL-TEMPORAL-SEMANTIC CLUSTERING METHOD FOR HUMAN ACTIVITY PATTERN ANALYSIS

    Directory of Open Access Journals (Sweden)

    W. Huang

    2016-06-01

    Full Text Available How people move in cities and what they do in various locations at different times form human activity patterns. Human activity pattern plays a key role in in urban planning, traffic forecasting, public health and safety, emergency response, friend recommendation, and so on. Therefore, scholars from different fields, such as social science, geography, transportation, physics and computer science, have made great efforts in modelling and analysing human activity patterns or human mobility patterns. One of the essential tasks in such studies is to find the locations or places where individuals stay to perform some kind of activities before further activity pattern analysis. In the era of Big Data, the emerging of social media along with wearable devices enables human activity data to be collected more easily and efficiently. Furthermore, the dimension of the accessible human activity data has been extended from two to three (space or space-time to four dimensions (space, time and semantics. More specifically, not only a location and time that people stay and spend are collected, but also what people “say” for in a location at a time can be obtained. The characteristics of these datasets shed new light on the analysis of human mobility, where some of new methodologies should be accordingly developed to handle them. Traditional methods such as neural networks, statistics and clustering have been applied to study human activity patterns using geosocial media data. Among them, clustering methods have been widely used to analyse spatiotemporal patterns. However, to our best knowledge, few of clustering algorithms are specifically developed for handling the datasets that contain spatial, temporal and semantic aspects all together. In this work, we propose a three-step human activity clustering method based on space, time and semantics to fill this gap. One-year Twitter data, posted in Toronto, Canada, is used to test the clustering-based method. The

  17. Pre-crash scenarios at road junctions: A clustering method for car crash data.

    Science.gov (United States)

    Nitsche, Philippe; Thomas, Pete; Stuetz, Rainer; Welsh, Ruth

    2017-10-01

    Given the recent advancements in autonomous driving functions, one of the main challenges is safe and efficient operation in complex traffic situations such as road junctions. There is a need for comprehensive testing, either in virtual simulation environments or on real-world test tracks. This paper presents a novel data analysis method including the preparation, analysis and visualization of car crash data, to identify the critical pre-crash scenarios at T- and four-legged junctions as a basis for testing the safety of automated driving systems. The presented method employs k-medoids to cluster historical junction crash data into distinct partitions and then applies the association rules algorithm to each cluster to specify the driving scenarios in more detail. The dataset used consists of 1056 junction crashes in the UK, which were exported from the in-depth "On-the-Spot" database. The study resulted in thirteen crash clusters for T-junctions, and six crash clusters for crossroads. Association rules revealed common crash characteristics, which were the basis for the scenario descriptions. The results support existing findings on road junction accidents and provide benchmark situations for safety performance tests in order to reduce the possible number parameter combinations. Copyright © 2017 Elsevier Ltd. All rights reserved.

  18. An Energy-Efficient Cluster-Based Vehicle Detection on Road Network Using Intention Numeration Method

    Directory of Open Access Journals (Sweden)

    Deepa Devasenapathy

    2015-01-01

    Full Text Available The traffic in the road network is progressively increasing at a greater extent. Good knowledge of network traffic can minimize congestions using information pertaining to road network obtained with the aid of communal callers, pavement detectors, and so on. Using these methods, low featured information is generated with respect to the user in the road network. Although the existing schemes obtain urban traffic information, they fail to calculate the energy drain rate of nodes and to locate equilibrium between the overhead and quality of the routing protocol that renders a great challenge. Thus, an energy-efficient cluster-based vehicle detection in road network using the intention numeration method (CVDRN-IN is developed. Initially, sensor nodes that detect a vehicle are grouped into separate clusters. Further, we approximate the strength of the node drain rate for a cluster using polynomial regression function. In addition, the total node energy is estimated by taking the integral over the area. Finally, enhanced data aggregation is performed to reduce the amount of data transmission using digital signature tree. The experimental performance is evaluated with Dodgers loop sensor data set from UCI repository and the performance evaluation outperforms existing work on energy consumption, clustering efficiency, and node drain rate.

  19. An energy-efficient cluster-based vehicle detection on road network using intention numeration method.

    Science.gov (United States)

    Devasenapathy, Deepa; Kannan, Kathiravan

    2015-01-01

    The traffic in the road network is progressively increasing at a greater extent. Good knowledge of network traffic can minimize congestions using information pertaining to road network obtained with the aid of communal callers, pavement detectors, and so on. Using these methods, low featured information is generated with respect to the user in the road network. Although the existing schemes obtain urban traffic information, they fail to calculate the energy drain rate of nodes and to locate equilibrium between the overhead and quality of the routing protocol that renders a great challenge. Thus, an energy-efficient cluster-based vehicle detection in road network using the intention numeration method (CVDRN-IN) is developed. Initially, sensor nodes that detect a vehicle are grouped into separate clusters. Further, we approximate the strength of the node drain rate for a cluster using polynomial regression function. In addition, the total node energy is estimated by taking the integral over the area. Finally, enhanced data aggregation is performed to reduce the amount of data transmission using digital signature tree. The experimental performance is evaluated with Dodgers loop sensor data set from UCI repository and the performance evaluation outperforms existing work on energy consumption, clustering efficiency, and node drain rate.

  20. Research on the method of information system risk state estimation based on clustering particle filter

    Science.gov (United States)

    Cui, Jia; Hong, Bei; Jiang, Xuepeng; Chen, Qinghua

    2017-05-01

    With the purpose of reinforcing correlation analysis of risk assessment threat factors, a dynamic assessment method of safety risks based on particle filtering is proposed, which takes threat analysis as the core. Based on the risk assessment standards, the method selects threat indicates, applies a particle filtering algorithm to calculate influencing weight of threat indications, and confirms information system risk levels by combining with state estimation theory. In order to improve the calculating efficiency of the particle filtering algorithm, the k-means cluster algorithm is introduced to the particle filtering algorithm. By clustering all particles, the author regards centroid as the representative to operate, so as to reduce calculated amount. The empirical experience indicates that the method can embody the relation of mutual dependence and influence in risk elements reasonably. Under the circumstance of limited information, it provides the scientific basis on fabricating a risk management control strategy.

  1. Research on the method of information system risk state estimation based on clustering particle filter

    Directory of Open Access Journals (Sweden)

    Cui Jia

    2017-05-01

    Full Text Available With the purpose of reinforcing correlation analysis of risk assessment threat factors, a dynamic assessment method of safety risks based on particle filtering is proposed, which takes threat analysis as the core. Based on the risk assessment standards, the method selects threat indicates, applies a particle filtering algorithm to calculate influencing weight of threat indications, and confirms information system risk levels by combining with state estimation theory. In order to improve the calculating efficiency of the particle filtering algorithm, the k-means cluster algorithm is introduced to the particle filtering algorithm. By clustering all particles, the author regards centroid as the representative to operate, so as to reduce calculated amount. The empirical experience indicates that the method can embody the relation of mutual dependence and influence in risk elements reasonably. Under the circumstance of limited information, it provides the scientific basis on fabricating a risk management control strategy.

  2. Water Quality Evaluation of the Yellow River Basin Based on Gray Clustering Method

    Science.gov (United States)

    Fu, X. Q.; Zou, Z. H.

    2018-03-01

    Evaluating the water quality of 12 monitoring sections in the Yellow River Basin comprehensively by grey clustering method based on the water quality monitoring data from the Ministry of environmental protection of China in May 2016 and the environmental quality standard of surface water. The results can reflect the water quality of the Yellow River Basin objectively. Furthermore, the evaluation results are basically the same when compared with the fuzzy comprehensive evaluation method. The results also show that the overall water quality of the Yellow River Basin is good and coincident with the actual situation of the Yellow River basin. Overall, gray clustering method for water quality evaluation is reasonable and feasible and it is also convenient to calculate.

  3. An adaptive quantum mechanics/molecular mechanics method for the infrared spectrum of water: incorporation of the quantum effect between solute and solvent.

    Science.gov (United States)

    Watanabe, Hiroshi C; Banno, Misa; Sakurai, Minoru

    2016-03-14

    Quantum effects in solute-solvent interactions, such as the many-body effect and the dipole-induced dipole, are known to be critical factors influencing the infrared spectra of species in the liquid phase. For accurate spectrum evaluation, the surrounding solvent molecules, in addition to the solute of interest, should be treated using a quantum mechanical method. However, conventional quantum mechanics/molecular mechanics (QM/MM) methods cannot handle free QM solvent molecules during molecular dynamics (MD) simulation because of the diffusion problem. To deal with this problem, we have previously proposed an adaptive QM/MM "size-consistent multipartitioning (SCMP) method". In the present study, as the first application of the SCMP method, we demonstrate the reproduction of the infrared spectrum of liquid-phase water, and evaluate the quantum effect in comparison with conventional QM/MM simulations.

  4. Clustering Multiple Sclerosis Subgroups with Multifractal Methods and Self-Organizing Map Algorithm

    Science.gov (United States)

    Karaca, Yeliz; Cattani, Carlo

    Magnetic resonance imaging (MRI) is the most sensitive method to detect chronic nervous system diseases such as multiple sclerosis (MS). In this paper, Brownian motion Hölder regularity functions (polynomial, periodic (sine), exponential) for 2D image, such as multifractal methods were applied to MR brain images, aiming to easily identify distressed regions, in MS patients. With these regions, we have proposed an MS classification based on the multifractal method by using the Self-Organizing Map (SOM) algorithm. Thus, we obtained a cluster analysis by identifying pixels from distressed regions in MR images through multifractal methods and by diagnosing subgroups of MS patients through artificial neural networks.

  5. Threshold selection for classification of MR brain images by clustering method

    Energy Technology Data Exchange (ETDEWEB)

    Moldovanu, Simona [Faculty of Sciences and Environment, Department of Chemistry, Physics and Environment, Dunărea de Jos University of Galaţi, 47 Domnească St., 800008, Romania, Phone: +40 236 460 780 (Romania); Dumitru Moţoc High School, 15 Milcov St., 800509, Galaţi (Romania); Obreja, Cristian; Moraru, Luminita, E-mail: luminita.moraru@ugal.ro [Faculty of Sciences and Environment, Department of Chemistry, Physics and Environment, Dunărea de Jos University of Galaţi, 47 Domnească St., 800008, Romania, Phone: +40 236 460 780 (Romania)

    2015-12-07

    Given a grey-intensity image, our method detects the optimal threshold for a suitable binarization of MR brain images. In MR brain image processing, the grey levels of pixels belonging to the object are not substantially different from the grey levels belonging to the background. Threshold optimization is an effective tool to separate objects from the background and further, in classification applications. This paper gives a detailed investigation on the selection of thresholds. Our method does not use the well-known method for binarization. Instead, we perform a simple threshold optimization which, in turn, will allow the best classification of the analyzed images into healthy and multiple sclerosis disease. The dissimilarity (or the distance between classes) has been established using the clustering method based on dendrograms. We tested our method using two classes of images: the first consists of 20 T2-weighted and 20 proton density PD-weighted scans from two healthy subjects and from two patients with multiple sclerosis. For each image and for each threshold, the number of the white pixels (or the area of white objects in binary image) has been determined. These pixel numbers represent the objects in clustering operation. The following optimum threshold values are obtained, T = 80 for PD images and T = 30 for T2w images. Each mentioned threshold separate clearly the clusters that belonging of the studied groups, healthy patient and multiple sclerosis disease.

  6. Method of trial distribution function for quantum turbulence

    International Nuclear Information System (INIS)

    Nemirovskii, Sergey K.

    2012-01-01

    Studying quantum turbulence the necessity of calculation the various characteristics of the vortex tangle (VT) appears. Some of 'crude' quantities can be expressed directly via the total length of vortex lines (per unit of volume) or the vortex line density L(t) and the structure parameters of the VT. Other more 'subtle' quantities require knowledge of the vortex line configurations {s(xi,t) }. Usually, the corresponding calculations are carried out with the use of more or less truthful speculations concerning arrangement of the VT. In this paper we review other way to solution of this problem. It is based on the trial distribution functional (TDF) in space of vortex loop configurations. The TDF is constructed on the basis of well established properties of the vortex tangle. It is designed to calculate various averages taken over stochastic vortex loop configurations. In this paper we also review several applications of the use this model to calculate some important characteristics of the vortex tangle. In particular we discussed the average superfluid mass current J induced by vortices and its dynamics. We also describe the diffusion-like processes in the nonuniform vortex tangle and propagation of turbulent fronts.

  7. Projection and nested force-gradient methods for quantum field theories

    Energy Technology Data Exchange (ETDEWEB)

    Shcherbakov, Dmitry

    2017-07-26

    For the Hybrid Monte Carlo algorithm (HMC), often used to study the fundamental quantum field theory of quarks and gluons, quantum chromodynamics (QCD), on the lattice, one is interested in efficient numerical time integration schemes which preserve geometric properties of the flow and are optimal in terms of computational costs per trajectory for a given acceptance rate. High order numerical methods allow the use of larger step sizes, but demand a larger computational effort per step; low order schemes do not require such large computational costs per step, but need more steps per trajectory. So there is a need to balance these opposing effects. In this work we introduce novel geometric numerical time integrators, namely, projection and nested force-gradient methods in order to improve the efficiency of the HMC algorithm in application to the problems of quantum field theories.

  8. Perturbative method for the derivation of quantum kinetic theory based on closed-time-path formalism

    International Nuclear Information System (INIS)

    Koide, Jun

    2002-01-01

    Within the closed-time-path formalism, a perturbative method is presented, which reduces the microscopic field theory to the quantum kinetic theory. In order to make this reduction, the expectation value of a physical quantity must be calculated under the condition that the Wigner distribution function is fixed, because it is the independent dynamical variable in the quantum kinetic theory. It is shown that when a nonequilibrium Green function in the form of the generalized Kadanoff-Baym ansatz is utilized, this condition appears as a cancellation of a certain part of contributions in the diagrammatic expression of the expectation value. Together with the quantum kinetic equation, which can be derived in the closed-time-path formalism, this method provides a basis for the kinetic-theoretical description

  9. Confined SnO2 quantum-dot clusters in graphene sheets as high-performance anodes for lithium-ion batteries

    OpenAIRE

    Zhu, Chengling; Zhu, Shenmin; Zhang, Kai; Hui, Zeyu; Pan, Hui; Chen, Zhixin; Li, Yao; Zhang, Di; Wang, Da-Wei

    2016-01-01

    Construction of metal oxide nanoparticles as anodes is of special interest for next-generation lithium-ion batteries. The main challenge lies in their rapid capacity fading caused by the structural degradation and instability of solid-electrolyte interphase (SEI) layer during charge/discharge process. Herein, we address these problems by constructing a novel-structured SnO2-based anode. The novel structure consists of mesoporous clusters of SnO2 quantum dots (SnO2 QDs), which are wrapped with...

  10. Quantum Monte Carlo diagonalization method as a variational calculation

    International Nuclear Information System (INIS)

    Mizusaki, Takahiro; Otsuka, Takaharu; Honma, Michio.

    1997-01-01

    A stochastic method for performing large-scale shell model calculations is presented, which utilizes the auxiliary field Monte Carlo technique and diagonalization method. This method overcomes the limitation of the conventional shell model diagonalization and can extremely widen the feasibility of shell model calculations with realistic interactions for spectroscopic study of nuclear structure. (author)

  11. Quantum-Mechanical Methods for Quantifying Incorporation of Contaminants in Proximal Minerals

    Directory of Open Access Journals (Sweden)

    Lindsay C. Shuller-Nickles

    2014-07-01

    Full Text Available Incorporation reactions play an important role in dictating immobilization and release pathways for chemical species in low-temperature geologic environments. Quantum-mechanical investigations of incorporation seek to characterize the stability and geometry of incorporated structures, as well as the thermodynamics and kinetics of the reactions themselves. For a thermodynamic treatment of incorporation reactions, a source of the incorporated ion and a sink for the released ion is necessary. These sources/sinks in a real geochemical system can be solids, but more commonly, they are charged aqueous species. In this contribution, we review the current methods for ab initio calculations of incorporation reactions, many of which do not consider incorporation from aqueous species. We detail a recently-developed approach for the calculation of incorporation reactions and expand on the part that is modeling the interaction of periodic solids with aqueous source and sink phases and present new research using this approach. To model these interactions, a systematic series of calculations must be done to transform periodic solid source and sink phases to aqueous-phase clusters. Examples of this process are provided for three case studies: (1 neptunyl incorporation into studtite and boltwoodite: for the layered boltwoodite, the incorporation energies are smaller (more favorable for reactions using environmentally relevant source and sink phases (i.e., ΔErxn(oxides > ΔErxn(silicates > ΔErxn(aqueous. Estimates of the solid-solution behavior of Np5+/P5+- and U6+/Si4+-boltwoodite and Np5+/Ca2+- and U6+/K+-boltwoodite solid solutions are used to predict the limit of Np-incorporation into boltwoodite (172 and 768 ppm at 300 °C, respectively; (2 uranyl and neptunyl incorporation into carbonates and sulfates: for both carbonates and sulfates, it was found that actinyl incorporation into a defect site is more favorable than incorporation into defect-free periodic

  12. Heats of formation of phosphorus compounds determined by current methods of computational quantum chemistry

    Science.gov (United States)

    Haworth, Naomi L.; Bacskay, George B.

    2002-12-01

    The heats of formation of a range of phosphorus containing molecules (P2, P4, PH, PH2, PH3, P2H2, P2H4, PO, PO2, PO3, P2O, P2O2, HPO, HPOH, H2POH, H3PO, HOPO, and HOPO2) have been determined by high level quantum chemical calculations. The equilibrium geometries and vibrational frequencies were computed via density functional theory, utilizing the B3LYP/6-31G(2df,p) functional and basis set. Atomization energies were obtained by the application of ab initio coupled cluster theory with single and double excitations from (spin)-restricted Hartree-Fock reference states with perturbative correction for triples [CCSD(T)], in conjunction with cc-pVnZ basis sets (n=T, Q, 5) which include an extra d function on the phosphorus atoms and diffuse functions on the oxygens, as recommended by Bauschlicher [J. Phys. Chem. A 103, 11126 (1999)]. The valence correlated atomization energies were extrapolated to the complete basis limit and corrected for core-valence (CV) correlation and scalar relativistic effects, as well as for basis set superposition errors (BSSE) in the CV terms. This methodology is effectively the same as the one adopted by Bauschlicher in his study of PO, PO2, PO3, HPO, HOPO, and HOPO2. Consequently, for these molecules the results of this work closely match Bauschlicher's computed values. The theoretical heats of formation, whose accuracy is estimated as ranging from ±1.0 to ±2.5 kcal mol-1, are consistent with the available experimental data. The current set of theoretical data represent a convenient benchmark, against which the results of other computational procedures, such as G3, G3X, and G3X2, can be compared. Despite the fact that G3X2 [which is an approximation to the quadratic CI procedure QCISD(T,Full)/G3Xlarge] is a formally higher level theory than G3X, the heats of formation obtained by these two methods are found to be of comparable accuracy. Both reproduce the benchmark heats of formation on the average to within ±2 kcal mol-1 and, for these

  13. Green's functions in quantum chemistry - I. The Σ perturbation method

    International Nuclear Information System (INIS)

    Sebastian, K.L.

    1978-01-01

    As an improvement over the Hartree-Fock approximation, a Green's Function method - the Σ perturbation method - is investigated for molecular calculations. The method is applied to the hydrogen molecule and to the π-electron system of ethylene under PPP approximation. It is found that when the algebraic approximation is used, the energy obtained is better than that of the HF approach, but is not as good as that of the configuration-interaction method. The main advantage of this procedure is that it is devoid of the most serious defect of HF method, viz. incorrect dissociation limits. (K.B.)

  14. Symmetrized partial-wave method for density-functional cluster calculations

    International Nuclear Information System (INIS)

    Averill, F.W.; Painter, G.S.

    1994-01-01

    The computational advantage and accuracy of the Harris method is linked to the simplicity and adequacy of the reference-density model. In an earlier paper, we investigated one way the Harris functional could be extended to systems outside the limits of weakly interacting atoms by making the charge density of the interacting atoms self-consistent within the constraints of overlapping spherical atomic densities. In the present study, a method is presented for augmenting the interacting atom charge densities with symmetrized partial-wave expansions on each atomic site. The added variational freedom of the partial waves leads to a scheme capable of giving exact results within a given exchange-correlation approximation while maintaining many of the desirable convergence and stability properties of the original Harris method. Incorporation of the symmetry of the cluster in the partial-wave construction further reduces the level of computational effort. This partial-wave cluster method is illustrated by its application to the dimer C 2 , the hypothetical atomic cluster Fe 6 Al 8 , and the benzene molecule

  15. Cluster detection methods applied to the Upper Cape Cod cancer data

    Directory of Open Access Journals (Sweden)

    Ozonoff David

    2005-09-01

    Full Text Available Abstract Background A variety of statistical methods have been suggested to assess the degree and/or the location of spatial clustering of disease cases. However, there is relatively little in the literature devoted to comparison and critique of different methods. Most of the available comparative studies rely on simulated data rather than real data sets. Methods We have chosen three methods currently used for examining spatial disease patterns: the M-statistic of Bonetti and Pagano; the Generalized Additive Model (GAM method as applied by Webster; and Kulldorff's spatial scan statistic. We apply these statistics to analyze breast cancer data from the Upper Cape Cancer Incidence Study using three different latency assumptions. Results The three different latency assumptions produced three different spatial patterns of cases and controls. For 20 year latency, all three methods generally concur. However, for 15 year latency and no latency assumptions, the methods produce different results when testing for global clustering. Conclusion The comparative analyses of real data sets by different statistical methods provides insight into directions for further research. We suggest a research program designed around examining real data sets to guide focused investigation of relevant features using simulated data, for the purpose of understanding how to interpret statistical methods applied to epidemiological data with a spatial component.

  16. Applying Clustering Methods in Drawing Maps of Science: Case Study of the Map For Urban Management Science

    Directory of Open Access Journals (Sweden)

    Mohammad Abuei Ardakan

    2010-04-01

    Full Text Available The present paper offers a basic introduction to data clustering and demonstrates the application of clustering methods in drawing maps of science. All approaches towards classification and clustering of information are briefly discussed. Their application to the process of visualization of conceptual information and drawing of science maps are illustrated by reviewing similar researches in this field. By implementing aggregated hierarchical clustering algorithm, which is an algorithm based on complete-link method, the map for urban management science as an emerging, interdisciplinary scientific field is analyzed and reviewed.

  17. Fourth-order perturbative extension of the single-double excitation coupled-cluster method

    International Nuclear Information System (INIS)

    Derevianko, Andrei; Emmons, Erik D.

    2002-01-01

    Fourth-order many-body corrections to matrix elements for atoms with one valence electron are derived. The obtained diagrams are classified using coupled-cluster-inspired separation into contributions from n-particle excitations from the lowest-order wave function. The complete set of fourth-order diagrams involves only connected single, double, and triple excitations and disconnected quadruple excitations. Approximately half of the fourth-order diagrams are not accounted for by the popular coupled-cluster method truncated at single and double excitations (CCSD). Explicit formulas are tabulated for the entire set of fourth-order diagrams missed by the CCSD method and its linearized version, i.e., contributions from connected triple and disconnected quadruple excitations. A partial summation scheme of the derived fourth-order contributions to all orders of perturbation theory is proposed

  18. Cluster models of light nuclei and the method of hyperspherical harmonics: Successes and challenges

    International Nuclear Information System (INIS)

    Danilin, B. V.; Shul'gina, N. B.; Ershov, S. N.; Vaagen, J. S.

    2009-01-01

    Hyperspherical-harmonics method to investigate the lightest nuclei having three-cluster structure is discussed together with recent experiments. Properties of bound states and methods to explore three-body continuum are presented. The challenges created by large neutron excess and halo phenomena are highlighted. Astrophysical aspects of the 7 Li + n → 8 Li + γ reaction and the solar-boron-neutrinos problem are analyzed. Three-cluster structure of highly excited states in 8 Be is shown to be responsible for extreme isospin mixing. Progress in studies of 6 He- and 11 Li-induced inclusive and exclusive nuclear reactions is demonstrated, providing information on the nature of continuum structures of Borromean nuclei.

  19. Application of Different Extraction Methods for Investigation of Nonmetallic Inclusions and Clusters in Steels and Alloys

    Directory of Open Access Journals (Sweden)

    Diana Janis

    2014-01-01

    Full Text Available The characterization of nonmetallic inclusions is of importance for the production of clean steel in order to improve the mechanical properties. In this respect, a three-dimensional (3D investigation is considered to be useful for an accurate evaluation of size, number, morphology of inclusions, and elementary distribution in each inclusion particle. In this study, the application of various extraction methods (chemical extraction/etching by acid or halogen-alcohol solutions, electrolysis, sputtering with glow discharge, and so on for 3D estimation of nonmetallic Al2O3 inclusions and clusters in high-alloyed steels was examined and discussed using an Fe-10 mass% Ni alloy and an 18/8 stainless steel deoxidized with Al. Advantages and limitations of different extraction methods for 3D investigations of inclusions and clusters were discussed in comparison to conventional two-dimensional (2D observations on a polished cross section of metal samples.

  20. A New Waveform Signal Processing Method Based on Adaptive Clustering-Genetic Algorithms

    International Nuclear Information System (INIS)

    Noha Shaaban; Fukuzo Masuda; Hidetsugu Morota

    2006-01-01

    We present a fast digital signal processing method for numerical analysis of individual pulses from CdZnTe compound semiconductor detectors. Using Maxi-Mini Distance Algorithm and Genetic Algorithms based discrimination technique. A parametric approach has been used for classifying the discriminated waveforms into a set of clusters each has a similar signal shape with a corresponding pulse height spectrum. A corrected total pulse height spectrum was obtained by applying a normalization factor for the full energy peak for each cluster with a highly improvements in the energy spectrum characteristics. This method applied successfully for both simulated and real measured data, it can be applied to any detector suffers from signal shape variation. (authors)

  1. Quantum model of a solid-state spin qubit: Ni cluster on a silicon surface by the generalized spin Hamiltonian and X-ray absorption spectroscopy investigations

    Energy Technology Data Exchange (ETDEWEB)

    Farberovich, Oleg V. [School of Physics and Astronomy, Beverly and Raymond Sackler Faculty of Exact Sciences, Tel Aviv University, Tel Aviv 69978 (Israel); Research Center for Nanoscale Structure of Matter, Southern Federal University, Zorge 5, 344090 Rostov-on-Don (Russian Federation); Voronezh State University, Voronezh 394000 (Russian Federation); Mazalova, Victoria L., E-mail: mazalova@sfedu.ru [Research Center for Nanoscale Structure of Matter, Southern Federal University, Zorge 5, 344090 Rostov-on-Don (Russian Federation); Soldatov, Alexander V. [Research Center for Nanoscale Structure of Matter, Southern Federal University, Zorge 5, 344090 Rostov-on-Don (Russian Federation)

    2015-11-15

    We present here the quantum model of a Ni solid-state electron spin qubit on a silicon surface with the use of a density-functional scheme for the calculation of the exchange integrals in the non-collinear spin configurations in the generalized spin Hamiltonian (GSH) with the anisotropic exchange coupling parameters linking the nickel ions with a silicon substrate. In this model the interaction of a spin qubit with substrate is considered in GSH at the calculation of exchange integrals J{sub ij} of the nanosystem Ni{sub 7}–Si in the one-electron approach taking into account chemical bonds of all Si-atoms of a substrate (environment) with atoms of the Ni{sub 7}-cluster. The energy pattern was found from the effective GSH Hamiltonian acting in the restricted spin space of the Ni ions by the application of the irreducible tensor operators (ITO) technique. In this paper we offer the model of the quantum solid-state N-spin qubit based on the studying of the spin structure and the spin-dynamics simulations of the 3d-metal Ni clusters on the silicon surface. The solution of the problem of the entanglement between spin states in the N-spin systems is becoming more interesting when considering clusters or molecules with a spectral gap in their density of states. For quantifying the distribution of the entanglement between the individual spin eigenvalues (modes) in the spin structure of the N-spin system we use the density of entanglement (DOE). In this study we have developed and used the advanced high-precision numerical techniques to accurately assess the details of the decoherence process governing the dynamics of the N-spin qubits interacting with a silicon surface. We have studied the Rabi oscillations to evaluate the N-spin qubits system as a function of the time and the magnetic field. We have observed the stabilized Rabi oscillations and have stabilized the quantum dynamical qubit state and Rabi driving after a fixed time (0.327 μs). The comparison of the energy

  2. Quantum model of a solid-state spin qubit: Ni cluster on a silicon surface by the generalized spin Hamiltonian and X-ray absorption spectroscopy investigations

    International Nuclear Information System (INIS)

    Farberovich, Oleg V.; Mazalova, Victoria L.; Soldatov, Alexander V.

    2015-01-01

    We present here the quantum model of a Ni solid-state electron spin qubit on a silicon surface with the use of a density-functional scheme for the calculation of the exchange integrals in the non-collinear spin configurations in the generalized spin Hamiltonian (GSH) with the anisotropic exchange coupling parameters linking the nickel ions with a silicon substrate. In this model the interaction of a spin qubit with substrate is considered in GSH at the calculation of exchange integrals J ij of the nanosystem Ni 7 –Si in the one-electron approach taking into account chemical bonds of all Si-atoms of a substrate (environment) with atoms of the Ni 7 -cluster. The energy pattern was found from the effective GSH Hamiltonian acting in the restricted spin space of the Ni ions by the application of the irreducible tensor operators (ITO) technique. In this paper we offer the model of the quantum solid-state N-spin qubit based on the studying of the spin structure and the spin-dynamics simulations of the 3d-metal Ni clusters on the silicon surface. The solution of the problem of the entanglement between spin states in the N-spin systems is becoming more interesting when considering clusters or molecules with a spectral gap in their density of states. For quantifying the distribution of the entanglement between the individual spin eigenvalues (modes) in the spin structure of the N-spin system we use the density of entanglement (DOE). In this study we have developed and used the advanced high-precision numerical techniques to accurately assess the details of the decoherence process governing the dynamics of the N-spin qubits interacting with a silicon surface. We have studied the Rabi oscillations to evaluate the N-spin qubits system as a function of the time and the magnetic field. We have observed the stabilized Rabi oscillations and have stabilized the quantum dynamical qubit state and Rabi driving after a fixed time (0.327 μs). The comparison of the energy pattern with

  3. The IMACS Cluster Building Survey. I. Description of the Survey and Analysis Methods

    Science.gov (United States)

    Oemler Jr., Augustus; Dressler, Alan; Gladders, Michael G.; Rigby, Jane R.; Bai, Lei; Kelson, Daniel; Villanueva, Edward; Fritz, Jacopo; Rieke, George; Poggianti, Bianca M.; hide

    2013-01-01

    The IMACS Cluster Building Survey uses the wide field spectroscopic capabilities of the IMACS spectrograph on the 6.5 m Baade Telescope to survey the large-scale environment surrounding rich intermediate-redshift clusters of galaxies. The goal is to understand the processes which may be transforming star-forming field galaxies into quiescent cluster members as groups and individual galaxies fall into the cluster from the surrounding supercluster. This first paper describes the survey: the data taking and reduction methods. We provide new calibrations of star formation rates (SFRs) derived from optical and infrared spectroscopy and photometry. We demonstrate that there is a tight relation between the observed SFR per unit B luminosity, and the ratio of the extinctions of the stellar continuum and the optical emission lines.With this, we can obtain accurate extinction-corrected colors of galaxies. Using these colors as well as other spectral measures, we determine new criteria for the existence of ongoing and recent starbursts in galaxies.

  4. THE IMACS CLUSTER BUILDING SURVEY. I. DESCRIPTION OF THE SURVEY AND ANALYSIS METHODS

    Energy Technology Data Exchange (ETDEWEB)

    Oemler, Augustus Jr.; Dressler, Alan; Kelson, Daniel; Villanueva, Edward [Observatories of the Carnegie Institution for Science, 813 Santa Barbara St., Pasadena, CA 91101-1292 (United States); Gladders, Michael G. [Department of Astronomy and Astrophysics, University of Chicago, Chicago, IL 60637 (United States); Rigby, Jane R. [Observational Cosmology Lab, NASA Goddard Space Flight Center, Greenbelt, MD 20771 (United States); Bai Lei [Department of Astronomy and Astrophysics, University of Toronto, 50 St. George Street, Toronto, ON M5S 3H4 (Canada); Fritz, Jacopo [Sterrenkundig Observatorium, Universiteit Gent, Krijgslaan 281 S9, B-9000 Gent (Belgium); Rieke, George [Steward Observatory, University of Arizona, Tucson, AZ 8572 (United States); Poggianti, Bianca M.; Vulcani, Benedetta, E-mail: oemler@obs.carnegiescience.edu [INAF-Osservatorio Astronomico di Padova, Vicolo dell' Osservatorio 5, I-35122 Padova (Italy)

    2013-06-10

    The IMACS Cluster Building Survey uses the wide field spectroscopic capabilities of the IMACS spectrograph on the 6.5 m Baade Telescope to survey the large-scale environment surrounding rich intermediate-redshift clusters of galaxies. The goal is to understand the processes which may be transforming star-forming field galaxies into quiescent cluster members as groups and individual galaxies fall into the cluster from the surrounding supercluster. This first paper describes the survey: the data taking and reduction methods. We provide new calibrations of star formation rates (SFRs) derived from optical and infrared spectroscopy and photometry. We demonstrate that there is a tight relation between the observed SFR per unit B luminosity, and the ratio of the extinctions of the stellar continuum and the optical emission lines. With this, we can obtain accurate extinction-corrected colors of galaxies. Using these colors as well as other spectral measures, we determine new criteria for the existence of ongoing and recent starbursts in galaxies.

  5. Comparison of cluster-based and source-attribution methods for estimating transmission risk using large HIV sequence databases.

    Science.gov (United States)

    Le Vu, Stéphane; Ratmann, Oliver; Delpech, Valerie; Brown, Alison E; Gill, O Noel; Tostevin, Anna; Fraser, Christophe; Volz, Erik M

    2018-06-01

    Phylogenetic clustering of HIV sequences from a random sample of patients can reveal epidemiological transmission patterns, but interpretation is hampered by limited theoretical support and statistical properties of clustering analysis remain poorly understood. Alternatively, source attribution methods allow fitting of HIV transmission models and thereby quantify aspects of disease transmission. A simulation study was conducted to assess error rates of clustering methods for detecting transmission risk factors. We modeled HIV epidemics among men having sex with men and generated phylogenies comparable to those that can be obtained from HIV surveillance data in the UK. Clustering and source attribution approaches were applied to evaluate their ability to identify patient attributes as transmission risk factors. We find that commonly used methods show a misleading association between cluster size or odds of clustering and covariates that are correlated with time since infection, regardless of their influence on transmission. Clustering methods usually have higher error rates and lower sensitivity than source attribution method for identifying transmission risk factors. But neither methods provide robust estimates of transmission risk ratios. Source attribution method can alleviate drawbacks from phylogenetic clustering but formal population genetic modeling may be required to estimate quantitative transmission risk factors. Copyright © 2017 The Authors. Published by Elsevier B.V. All rights reserved.

  6. Assessment of proposed electromagnetic quantum vacuum energy extraction methods

    OpenAIRE

    Moddel, Garret

    2009-01-01

    In research articles and patents several methods have been proposed for the extraction of zero-point energy from the vacuum. None has been reliably demonstrated, but the proposals remain largely unchallenged. In this paper the feasibility of these methods is assessed in terms of underlying thermodynamics principles of equilibrium, detailed balance, and conservation laws. The methods are separated into three classes: nonlinear processing of the zero-point field, mechanical extraction using Cas...

  7. Vibronic coupling in molecular crystals: A Franck-Condon Herzberg-Teller model of H-aggregate fluorescence based on quantum chemical cluster calculations

    Energy Technology Data Exchange (ETDEWEB)

    Wykes, M., E-mail: mikewykes@gmail.com; Parambil, R.; Gierschner, J. [Madrid Institute for Advanced Studies, IMDEA Nanoscience, Calle Faraday 9, Campus Cantoblanco, 28049 Madrid (Spain); Beljonne, D. [Laboratory for Chemistry of Novel Materials, University of Mons, Place du Parc 20, 7000 Mons (Belgium)

    2015-09-21

    Here, we present a general approach to treating vibronic coupling in molecular crystals based on atomistic simulations of large clusters. Such clusters comprise model aggregates treated at the quantum chemical level embedded within a realistic environment treated at the molecular mechanics level. As we calculate ground and excited state equilibrium geometries and vibrational modes of model aggregates, our approach is able to capture effects arising from coupling to intermolecular degrees of freedom, absent from existing models relying on geometries and normal modes of single molecules. Using the geometries and vibrational modes of clusters, we are able to simulate the fluorescence spectra of aggregates for which the lowest excited state bears negligible oscillator strength (as is the case, e.g., ideal H-aggregates) by including both Franck-Condon (FC) and Herzberg-Teller (HT) vibronic transitions. The latter terms allow the adiabatic excited state of the cluster to couple with vibrations in a perturbative fashion via derivatives of the transition dipole moment along nuclear coordinates. While vibronic coupling simulations employing FC and HT terms are well established for single-molecules, to our knowledge this is the first time they are applied to molecular aggregates. Here, we apply this approach to the simulation of the low-temperature fluorescence spectrum of para-distyrylbenzene single-crystal H-aggregates and draw comparisons with coarse-grained Frenkel-Holstein approaches previously extensively applied to such systems.

  8. Cooperative effects in the structuring of fluoride water clusters: Ab initio hybrid quantum mechanical/molecular mechanical model incorporating polarizable fluctuating charge solvent

    Science.gov (United States)

    Bryce, Richard A.; Vincent, Mark A.; Malcolm, Nathaniel O. J.; Hillier, Ian H.; Burton, Neil A.

    1998-08-01

    A new hybrid quantum mechanical/molecular mechanical model of solvation is developed and used to describe the structure and dynamics of small fluoride/water clusters, using an ab initio wave function to model the ion and a fluctuating charge potential to model the waters. Appropriate parameters for the water-water and fluoride-water interactions are derived, with the fluoride anion being described by density functional theory and a large Gaussian basis. The role of solvent polarization in determining the structure and energetics of F(H2O)4- clusters is investigated, predicting a slightly greater stability of the interior compared to the surface structure, in agreement with ab initio studies. An extended Lagrangian treatment of the polarizable water, in which the water atomic charges fluctuate dynamically, is used to study the dynamics of F(H2O)4- cluster. A simulation using a fixed solvent charge distribution indicates principally interior, solvated states for the cluster. However, a preponderance of trisolvated configurations is observed using the polarizable model at 300 K, which involves only three direct fluoride-water hydrogen bonds. Ab initio calculations confirm this trisolvated species as a thermally accessible state at room temperature, in addition to the tetrasolvated interior and surface structures. Extension of this polarizable water model to fluoride clusters with five and six waters gave less satisfactory agreement with experimental energies and with ab initio geometries. However, our results do suggest that a quantitative model of solvent polarization is fundamental for an accurate understanding of the properties of anionic water clusters.

  9. Thermodynamics of non-ideal QGP using Mayers cluster expansion method

    International Nuclear Information System (INIS)

    Prasanth, J.P; Simji, P.; Bannur, Vishnu M.

    2013-01-01

    The Quark gluon plasma (QGP) is the state in which the individual hadrons dissolve into a system of free (or almost free) quarks and gluons in strongly compressed system at high temperature. The present paper aims to calculate the critical temperature at which a non-ideal three quark plasma condenses into droplet of three quarks (i.e., into a liquid of baryons) using Mayers cluster expansion method

  10. GLOBAL CLASSIFICATION OF DERMATITIS DISEASE WITH K-MEANS CLUSTERING IMAGE SEGMENTATION METHODS

    OpenAIRE

    Prafulla N. Aerkewar1 & Dr. G. H. Agrawal2

    2018-01-01

    The objective of this paper to presents a global technique for classification of different dermatitis disease lesions using the process of k-Means clustering image segmentation method. The word global is used such that the all dermatitis disease having skin lesion on body are classified in to four category using k-means image segmentation and nntool of Matlab. Through the image segmentation technique and nntool can be analyze and study the segmentation properties of skin lesions occurs in...

  11. A hybrid method based on a new clustering technique and multilayer perceptron neural networks for hourly solar radiation forecasting

    International Nuclear Information System (INIS)

    Azimi, R.; Ghayekhloo, M.; Ghofrani, M.

    2016-01-01

    Highlights: • A novel clustering approach is proposed based on the data transformation approach. • A novel cluster selection method based on correlation analysis is presented. • The proposed hybrid clustering approach leads to deep learning for MLPNN. • A hybrid forecasting method is developed to predict solar radiations. • The evaluation results show superior performance of the proposed forecasting model. - Abstract: Accurate forecasting of renewable energy sources plays a key role in their integration into the grid. This paper proposes a hybrid solar irradiance forecasting framework using a Transformation based K-means algorithm, named TB K-means, to increase the forecast accuracy. The proposed clustering method is a combination of a new initialization technique, K-means algorithm and a new gradual data transformation approach. Unlike the other K-means based clustering methods which are not capable of providing a fixed and definitive answer due to the selection of different cluster centroids for each run, the proposed clustering provides constant results for different runs of the algorithm. The proposed clustering is combined with a time-series analysis, a novel cluster selection algorithm and a multilayer perceptron neural network (MLPNN) to develop the hybrid solar radiation forecasting method for different time horizons (1 h ahead, 2 h ahead, …, 48 h ahead). The performance of the proposed TB K-means clustering is evaluated using several different datasets and compared with different variants of K-means algorithm. Solar datasets with different solar radiation characteristics are also used to determine the accuracy and processing speed of the developed forecasting method with the proposed TB K-means and other clustering techniques. The results of direct comparison with other well-established forecasting models demonstrate the superior performance of the proposed hybrid forecasting method. Furthermore, a comparative analysis with the benchmark solar

  12. Teaching Basic Quantum Mechanics in Secondary School Using Concepts of Feynman Path Integrals Method

    Science.gov (United States)

    Fanaro, Maria de los Angeles; Otero, Maria Rita; Arlego, Marcelo

    2012-01-01

    This paper discusses the teaching of basic quantum mechanics in high school. Rather than following the usual formalism, our approach is based on Feynman's path integral method. Our presentation makes use of simulation software and avoids sophisticated mathematical formalism. (Contains 3 figures.)

  13. A novel method of including Landau level mixing in numerical studies of the quantum Hall effect

    International Nuclear Information System (INIS)

    Wooten, Rachel; Quinn, John; Macek, Joseph

    2013-01-01

    Landau level mixing should influence the quantum Hall effect for all except the strongest applied magnetic fields. We propose a simple method for examining the effects of Landau level mixing by incorporating multiple Landau levels into the Haldane pseudopotentials through exact numerical diagonalization. Some of the resulting pseudopotentials for the lowest and first excited Landau levels will be presented

  14. Application of the perturbation series expansion quantum Monte Carlo method to multiorbital systems having Hund's coupling

    International Nuclear Information System (INIS)

    Sakai, Shiro; Arita, Ryotaro; Aoki, Hideo

    2006-01-01

    We propose a new quantum Monte Carlo method especially intended to couple with the dynamical mean-field theory. The algorithm is not only much more efficient than the conventional Hirsch-Fye algorithm, but is applicable to multiorbital systems having an SU(2)-symmetric Hund's coupling as well

  15. Dynamic Fuzzy Clustering Method for Decision Support in Electricity Markets Negotiation

    Directory of Open Access Journals (Sweden)

    Ricardo FAIA

    2016-10-01

    Full Text Available Artificial Intelligence (AI methods contribute to the construction of systems where there is a need to automate the tasks. They are typically used for problems that have a large response time, or when a mathematical method cannot be used to solve the problem. However, the application of AI brings an added complexity to the development of such applications. AI has been frequently applied in the power systems field, namely in Electricity Markets (EM. In this area, AI applications are essentially used to forecast / estimate the prices of electricity or to search for the best opportunity to sell the product. This paper proposes a clustering methodology that is combined with fuzzy logic in order to perform the estimation of EM prices. The proposed method is based on the application of a clustering methodology that groups historic energy contracts according to their prices’ similarity. The optimal number of groups is automatically calculated taking into account the preference for the balance between the estimation error and the number of groups. The centroids of each cluster are used to define a dynamic fuzzy variable that approximates the tendency of contracts’ history. The resulting fuzzy variable allows estimating expected prices for contracts instantaneously and approximating missing values in the historic contracts.

  16. Evaluation of quantum-chemical methods of radiolysis stability for macromolecular structures

    International Nuclear Information System (INIS)

    Postolache, Cristian; Matei, Lidia

    2005-01-01

    The behavior of macromolecular structures in ionising fields was analyzed by quantum-chemical methods. In this study the primary radiolytic effect was analyzed using a two-step radiolytic mechanism: a) ionisation of molecule and spatial redistribution of atoms in order to reach a minimum value of energy, characteristic to the quantum state; b) neutralisation of the molecule by electron capture and its rapid dissociation into free radicals. Chemical bonds suspected to break are located in the distribution region of LUMO orbital and have minimal homolytic dissociation energies. Representative polymer structures (polyethylene, polypropylene, polystyrene, poly α and β polystyrene, polyisobutylene, polytetrafluoroethylene, poly methylsiloxanes) were analyzed. (authors)

  17. Improved numerical methods for quantum field theory (Outstanding junior investigator award)

    International Nuclear Information System (INIS)

    Sokal, A.D.

    1992-01-01

    We are developing new and more efficient numerical methods for problems in quantum field theory. Our principal goal is to achieve radical reductions in critical slowing-down. We are concentrating at present on three new families of algorithms: multi-grid Monte Carlo, Swendsen-Wang and generalized Wolff-type embedding algorithms. In addition, we are making a high-precision numerical study of the hyperscaling conjecture for the self-avoiding walk, which is closely related to the triviality problem for var-phi 4 quantum field theory

  18. Improved numerical methods for quantum field theory (Outstanding junior investigator award)

    International Nuclear Information System (INIS)

    Sokal, A.D.

    1993-01-01

    We are developing new and more efficient numerical methods for problems in quantum field theory. Our principal goal is to achieve radical reductions in critical slowing-down. We are concentrating at present on three new families of algorithms: multi-grid Monte Carlo (MGMC), Swendsen-Wang (SW) and generalized Wolff-type embedding algorithms. In addition, we are making a high-precision numerical study of the hyperscaling conjecture for the self-avoiding walk, which is closely related to the triviality problem for var-phi 4 quantum field theory

  19. Electron-phonon thermalization in a scalable method for real-time quantum dynamics

    Science.gov (United States)

    Rizzi, Valerio; Todorov, Tchavdar N.; Kohanoff, Jorge J.; Correa, Alfredo A.

    2016-01-01

    We present a quantum simulation method that follows the dynamics of out-of-equilibrium many-body systems of electrons and oscillators in real time. Its cost is linear in the number of oscillators and it can probe time scales from attoseconds to hundreds of picoseconds. Contrary to Ehrenfest dynamics, it can thermalize starting from a variety of initial conditions, including electronic population inversion. While an electronic temperature can be defined in terms of a nonequilibrium entropy, a Fermi-Dirac distribution in general emerges only after thermalization. These results can be used to construct a kinetic model of electron-phonon equilibration based on the explicit quantum dynamics.

  20. A Novel Algorithm of Quantum Random Walk in Server Traffic Control and Task Scheduling

    Directory of Open Access Journals (Sweden)

    Dong Yumin

    2014-01-01

    Full Text Available A quantum random walk optimization model and algorithm in network cluster server traffic control and task scheduling is proposed. In order to solve the problem of server load balancing, we research and discuss the distribution theory of energy field in quantum mechanics and apply it to data clustering. We introduce the method of random walk and illuminate what the quantum random walk is. Here, we mainly research the standard model of one-dimensional quantum random walk. For the data clustering problem of high dimensional space, we can decompose one m-dimensional quantum random walk into m one-dimensional quantum random walk. In the end of the paper, we compare the quantum random walk optimization method with GA (genetic algorithm, ACO (ant colony optimization, and SAA (simulated annealing algorithm. In the same time, we prove its validity and rationality by the experiment of analog and simulation.

  1. Schwinger's quantum action principle from Dirac’s formulation through Feynman’s path integrals, the Schwinger-Keldysh method, quantum field theory, to source theory

    CERN Document Server

    Milton, Kimball A

    2015-01-01

    Starting from the earlier notions of stationary action principles, these tutorial notes shows how Schwinger’s Quantum Action Principle descended from Dirac’s formulation, which independently led Feynman to his path-integral formulation of quantum mechanics. Part I brings out in more detail the connection between the two formulations, and applications are discussed. Then, the Keldysh-Schwinger time-cycle method of extracting matrix elements is described. Part II will discuss the variational formulation of quantum electrodynamics and the development of source theory.

  2. Using hierarchical clustering methods to classify motor activities of COPD patients from wearable sensor data

    Directory of Open Access Journals (Sweden)

    Reilly John J

    2005-06-01

    Full Text Available Abstract Background Advances in miniature sensor technology have led to the development of wearable systems that allow one to monitor motor activities in the field. A variety of classifiers have been proposed in the past, but little has been done toward developing systematic approaches to assess the feasibility of discriminating the motor tasks of interest and to guide the choice of the classifier architecture. Methods A technique is introduced to address this problem according to a hierarchical framework and its use is demonstrated for the application of detecting motor activities in patients with chronic obstructive pulmonary disease (COPD undergoing pulmonary rehabilitation. Accelerometers were used to collect data for 10 different classes of activity. Features were extracted to capture essential properties of the data set and reduce the dimensionality of the problem at hand. Cluster measures were utilized to find natural groupings in the data set and then construct a hierarchy of the relationships between clusters to guide the process of merging clusters that are too similar to distinguish reliably. It provides a means to assess whether the benefits of merging for performance of a classifier outweigh the loss of resolution incurred through merging. Results Analysis of the COPD data set demonstrated that motor tasks related to ambulation can be reliably discriminated from tasks performed in a seated position with the legs in motion or stationary using two features derived from one accelerometer. Classifying motor tasks within the category of activities related to ambulation requires more advanced techniques. While in certain cases all the tasks could be accurately classified, in others merging clusters associated with different motor tasks was necessary. When merging clusters, it was found that the proposed method could lead to more than 12% improvement in classifier accuracy while retaining resolution of 4 tasks. Conclusion Hierarchical

  3. Comparison of continuum and atomistic methods for the analysis of InAs/GaAs quantum dots

    DEFF Research Database (Denmark)

    Barettin, D.; Pecchia, A.; Penazzi, G.

    2011-01-01

    We present a comparison of continuum k · p and atomistic empirical Tight Binding methods for the analysis of the optoelectronic properties of InAs/GaAs quantum dots.......We present a comparison of continuum k · p and atomistic empirical Tight Binding methods for the analysis of the optoelectronic properties of InAs/GaAs quantum dots....

  4. Canonical methods in classical and quantum gravity: An invitation to canonical LQG

    Science.gov (United States)

    Reyes, Juan D.

    2018-04-01

    Loop Quantum Gravity (LQG) is a candidate quantum theory of gravity still under construction. LQG was originally conceived as a background independent canonical quantization of Einstein’s general relativity theory. This contribution provides some physical motivations and an overview of some mathematical tools employed in canonical Loop Quantum Gravity. First, Hamiltonian classical methods are reviewed from a geometric perspective. Canonical Dirac quantization of general gauge systems is sketched next. The Hamiltonian formultation of gravity in geometric ADM and connection-triad variables is then presented to finally lay down the canonical loop quantization program. The presentation is geared toward advanced undergradute or graduate students in physics and/or non-specialists curious about LQG.

  5. A study of several CAD methods for classification of clustered microcalcifications

    Science.gov (United States)

    Wei, Liyang; Yang, Yongyi; Nishikawa, Robert M.; Jiang, Yulei

    2005-04-01

    In this paper we investigate several state-of-the-art machine-learning methods for automated classification of clustered microcalcifications (MCs), aimed to assisting radiologists for more accurate diagnosis of breast cancer in a computer-aided diagnosis (CADx) scheme. The methods we consider include: support vector machine (SVM), kernel Fisher discriminant (KFD), and committee machines (ensemble averaging and AdaBoost), most of which have been developed recently in statistical learning theory. We formulate differentiation of malignant from benign MCs as a supervised learning problem, and apply these learning methods to develop the classification algorithms. As input, these methods use image features automatically extracted from clustered MCs. We test these methods using a database of 697 clinical mammograms from 386 cases, which include a wide spectrum of difficult-to-classify cases. We use receiver operating characteristic (ROC) analysis to evaluate and compare the classification performance by the different methods. In addition, we also investigate how to combine information from multiple-view mammograms of the same case so that the best decision can be made by a classifier. In our experiments, the kernel-based methods (i.e., SVM, KFD) yield the best performance, significantly outperforming a well-established CADx approach based on neural network learning.

  6. Environmental data processing by clustering methods for energy forecast and planning

    Energy Technology Data Exchange (ETDEWEB)

    Di Piazza, Annalisa [Dipartimento di Ingegneria Idraulica e Applicazioni Ambientali (DIIAA), viale delle Scienze, Universita degli Studi di Palermo, 90128 Palermo (Italy); Di Piazza, Maria Carmela; Ragusa, Antonella; Vitale, Gianpaolo [Consiglio Nazionale delle Ricerche Istituto di Studi sui Sistemi Intelligenti per l' Automazione (ISSIA - CNR), sezione di Palermo, Via Dante, 12, 90141 Palermo (Italy)

    2011-03-15

    This paper presents a statistical approach based on the k-means clustering technique to manage environmental sampled data to evaluate and to forecast of the energy deliverable by different renewable sources in a given site. In particular, wind speed and solar irradiance sampled data are studied in association to the energy capability of a wind generator and a photovoltaic (PV) plant, respectively. The proposed method allows the sub-sets of useful data, describing the energy capability of a site, to be extracted from a set of experimental observations belonging the considered site. The data collection is performed in Sicily, in the south of Italy, as case study. As far as the wind generation is concerned, a suitable generator, matching the wind profile of the studied sites, has been selected for the evaluation of the producible energy. With respect to the photovoltaic generation, the irradiance data have been taken from the acquisition system of an actual installation. It is demonstrated, in both cases, that the use of the k-means clustering method allows data that do not contribute to the produced energy to be grouped into a cluster, moreover it simplifies the problem of the energy assessment since it permits to obtain the desired information on energy capability by managing a reduced amount of experimental samples. In the studied cases, the proposed method permitted a reduction of the 50% of the data with a maximum discrepancy of 10% in energy estimation compared to the classical statistical approach. Therefore, the adopted k-means clustering technique represents an useful tool for an appropriate and less demanding energy forecast and planning in distributed generation systems. (author)

  7. Two-particle excitations in the Hubbard model for high-temperature superconductors. A quantum cluster study

    International Nuclear Information System (INIS)

    Brehm, Sascha

    2009-01-01

    Two-particle excitations, such as spin and charge excitations, play a key role in high-T c cuprate superconductors (HTSC). Due to the antiferromagnetism of the parent compound the magnetic excitations are supposed to be directly related to the mechanism of superconductivity. In particular, the so-called resonance mode is a promising candidate for the pairing glue, a bosonic excitation mediating the electronic pairing. In addition, its interactions with itinerant electrons may be responsible for some of the observed properties of HTSC. Hence, getting to the bottom of the resonance mode is crucial for a deeper understanding of the cuprate materials. To analyze the corresponding two-particle correlation functions we develop in the present thesis a new, non-perturbative and parameter-free technique for T=0 which is based on the Variational Cluster Approach (VCA, an embedded cluster method for one-particle Green's functions). Guided by the spirit of the VCA we extract an effective electron-hole vertex from an isolated cluster and use a fully renormalized bubble susceptibility χ 0 including the VCA one-particle propagators. Within our new approach, the magnetic excitations of HTSC are shown to be reproduced for the Hubbard model within the relevant strong-coupling regime. Exceptionally, the famous resonance mode occurring in the underdoped regime within the superconductivity-induced gap of spin-flip electron-hole excitations is obtained. Its intensity and hourglass dispersion are in good overall agreement with experiments. Furthermore, characteristic features such as the position in energy of the resonance mode and the difference of the imaginary part of the susceptibility in the superconducting and the normal states are in accord with Inelastic Neutron Scattering (INS) experiments. For the first time, a strongly-correlated parameter-free calculation revealed these salient magnetic properties supporting the S=1 magnetic exciton scenario for the resonance mode. Besides

  8. Scalable Quantum Simulation of Molecular Energies

    Directory of Open Access Journals (Sweden)

    P. J. J. O’Malley

    2016-07-01

    Full Text Available We report the first electronic structure calculation performed on a quantum computer without exponentially costly precompilation. We use a programmable array of superconducting qubits to compute the energy surface of molecular hydrogen using two distinct quantum algorithms. First, we experimentally execute the unitary coupled cluster method using the variational quantum eigensolver. Our efficient implementation predicts the correct dissociation energy to within chemical accuracy of the numerically exact result. Second, we experimentally demonstrate the canonical quantum algorithm for chemistry, which consists of Trotterization and quantum phase estimation. We compare the experimental performance of these approaches to show clear evidence that the variational quantum eigensolver is robust to certain errors. This error tolerance inspires hope that variational quantum simulations of classically intractable molecules may be viable in the near future.

  9. Hybrid quantum and classical methods for computing kinetic isotope effects of chemical reactions in solutions and in enzymes.

    Science.gov (United States)

    Gao, Jiali; Major, Dan T; Fan, Yao; Lin, Yen-Lin; Ma, Shuhua; Wong, Kin-Yiu

    2008-01-01

    A method for incorporating quantum mechanics into enzyme kinetics modeling is presented. Three aspects are emphasized: 1) combined quantum mechanical and molecular mechanical methods are used to represent the potential energy surface for modeling bond forming and breaking processes, 2) instantaneous normal mode analyses are used to incorporate quantum vibrational free energies to the classical potential of mean force, and 3) multidimensional tunneling methods are used to estimate quantum effects on the reaction coordinate motion. Centroid path integral simulations are described to make quantum corrections to the classical potential of mean force. In this method, the nuclear quantum vibrational and tunneling contributions are not separable. An integrated centroid path integral-free energy perturbation and umbrella sampling (PI-FEP/UM) method along with a bisection sampling procedure was summarized, which provides an accurate, easily convergent method for computing kinetic isotope effects for chemical reactions in solution and in enzymes. In the ensemble-averaged variational transition state theory with multidimensional tunneling (EA-VTST/MT), these three aspects of quantum mechanical effects can be individually treated, providing useful insights into the mechanism of enzymatic reactions. These methods are illustrated by applications to a model process in the gas phase, the decarboxylation reaction of N-methyl picolinate in water, and the proton abstraction and reprotonation process catalyzed by alanine racemase. These examples show that the incorporation of quantum mechanical effects is essential for enzyme kinetics simulations.

  10. Parity among interpretation methods of MLEE patterns and disparity among clustering methods in epidemiological typing of Candida albicans.

    Science.gov (United States)

    Boriollo, Marcelo Fabiano Gomes; Rosa, Edvaldo Antonio Ribeiro; Gonçalves, Reginaldo Bruno; Höfling, José Francisco

    2006-03-01

    The typing of C. albicans by MLEE (multilocus enzyme electrophoresis) is dependent on the interpretation of enzyme electrophoretic patterns, and the study of the epidemiological relationships of these yeasts can be conducted by cluster analysis. Therefore, the aims of the present study were to first determine the discriminatory power of genetic interpretation (deduction of the allelic composition of diploid organisms) and numerical interpretation (mere determination of the presence and absence of bands) of MLEE patterns, and then to determine the concordance (Pearson product-moment correlation coefficient) and similarity (Jaccard similarity coefficient) of the groups of strains generated by three cluster analysis models, and the discriminatory power of such models as well [model A: genetic interpretation, genetic distance matrix of Nei (d(ij)) and UPGMA dendrogram; model B: genetic interpretation, Dice similarity matrix (S(D1)) and UPGMA dendrogram; model C: numerical interpretation, Dice similarity matrix (S(D2)) and UPGMA dendrogram]. MLEE was found to be a powerful and reliable tool for the typing of C. albicans due to its high discriminatory power (>0.9). Discriminatory power indicated that numerical interpretation is a method capable of discriminating a greater number of strains (47 versus 43 subtypes), but also pointed to model B as a method capable of providing a greater number of groups, suggesting its use for the typing of C. albicans by MLEE and cluster analysis. Very good agreement was only observed between the elements of the matrices S(D1) and S(D2), but a large majority of the groups generated in the three UPGMA dendrograms showed similarity S(J) between 4.8% and 75%, suggesting disparities in the conclusions obtained by the cluster assays.

  11. A quasiparticle-based multi-reference coupled-cluster method.

    Science.gov (United States)

    Rolik, Zoltán; Kállay, Mihály

    2014-10-07

    The purpose of this paper is to introduce a quasiparticle-based multi-reference coupled-cluster (MRCC) approach. The quasiparticles are introduced via a unitary transformation which allows us to represent a complete active space reference function and other elements of an orthonormal multi-reference (MR) basis in a determinant-like form. The quasiparticle creation and annihilation operators satisfy the fermion anti-commutation relations. On the basis of these quasiparticles, a generalization of the normal-ordered operator products for the MR case can be introduced as an alternative to the approach of Mukherjee and Kutzelnigg [Recent Prog. Many-Body Theor. 4, 127 (1995); Mukherjee and Kutzelnigg, J. Chem. Phys. 107, 432 (1997)]. Based on the new normal ordering any quasiparticle-based theory can be formulated using the well-known diagram techniques. Beyond the general quasiparticle framework we also present a possible realization of the unitary transformation. The suggested transformation has an exponential form where the parameters, holding exclusively active indices, are defined in a form similar to the wave operator of the unitary coupled-cluster approach. The definition of our quasiparticle-based MRCC approach strictly follows the form of the single-reference coupled-cluster method and retains several of its beneficial properties. Test results for small systems are presented using a pilot implementation of the new approach and compared to those obtained by other MR methods.

  12. Clustering method for counting passengers getting in a bus with single camera

    Science.gov (United States)

    Yang, Tao; Zhang, Yanning; Shao, Dapei; Li, Ying

    2010-03-01

    Automatic counting of passengers is very important for both business and security applications. We present a single-camera-based vision system that is able to count passengers in a highly crowded situation at the entrance of a traffic bus. The unique characteristics of the proposed system include, First, a novel feature-point-tracking- and online clustering-based passenger counting framework, which performs much better than those of background-modeling-and foreground-blob-tracking-based methods. Second, a simple and highly accurate clustering algorithm is developed that projects the high-dimensional feature point trajectories into a 2-D feature space by their appearance and disappearance times and counts the number of people through online clustering. Finally, all test video sequences in the experiment are captured from a real traffic bus in Shanghai, China. The results show that the system can process two 320×240 video sequences at a frame rate of 25 fps simultaneously, and can count passengers reliably in various difficult scenarios with complex interaction and occlusion among people. The method achieves high accuracy rates up to 96.5%.

  13. A New Cluster Analysis-Marker-Controlled Watershed Method for Separating Particles of Granular Soils.

    Science.gov (United States)

    Alam, Md Ferdous; Haque, Asadul

    2017-10-18

    An accurate determination of particle-level fabric of granular soils from tomography data requires a maximum correct separation of particles. The popular marker-controlled watershed separation method is widely used to separate particles. However, the watershed method alone is not capable of producing the maximum separation of particles when subjected to boundary stresses leading to crushing of particles. In this paper, a new separation method, named as Monash Particle Separation Method (MPSM), has been introduced. The new method automatically determines the optimal contrast coefficient based on cluster evaluation framework to produce the maximum accurate separation outcomes. Finally, the particles which could not be separated by the optimal contrast coefficient were separated by integrating cuboid markers generated from the clustering by Gaussian mixture models into the routine watershed method. The MPSM was validated on a uniformly graded sand volume subjected to one-dimensional compression loading up to 32 MPa. It was demonstrated that the MPSM is capable of producing the best possible separation of particles required for the fabric analysis.

  14. application of single-linkage clustering method in the analysis of ...

    African Journals Online (AJOL)

    Admin

    ANALYSIS OF GROWTH RATE OF GROSS DOMESTIC PRODUCT. (GDP) AT ... The end result of the algorithm is a tree of clusters called a dendrogram, which shows how the clusters are ..... Number of cluster sum from from observations of ...

  15. Method of a covering space in quantum field theory

    International Nuclear Information System (INIS)

    Serebryanyj, E.M.

    1982-01-01

    To construct the Green function of the Laplace operator in the domain M bounded by conducting surfaces the generalized method of images is used. It is based on replacement of the domain M by its discrete bundle and that is why the term ''method of covering space'' is used. Continuing one of the coordinates to imaginary values the euclidean Green function is transformed into the causal one. This allows one to compute vacuum stress-energy tensor of the scalar massless field if the vacuum is stable [ru

  16. Low-Mode Conformational Search Method with Semiempirical Quantum Mechanical Calculations: Application to Enantioselective Organocatalysis.

    Science.gov (United States)

    Kamachi, Takashi; Yoshizawa, Kazunari

    2016-02-22

    A conformational search program for finding low-energy conformations of large noncovalent complexes has been developed. A quantitatively reliable semiempirical quantum mechanical PM6-DH+ method, which is able to accurately describe noncovalent interactions at a low computational cost, was employed in contrast to conventional conformational search programs in which molecular mechanical methods are usually adopted. Our approach is based on the low-mode method whereby an initial structure is perturbed along one of its low-mode eigenvectors to generate new conformations. This method was applied to determine the most stable conformation of transition state for enantioselective alkylation by the Maruoka and cinchona alkaloid catalysts and Hantzsch ester hydrogenation of imines by chiral phosphoric acid. Besides successfully reproducing the previously reported most stable DFT conformations, the conformational search with the semiempirical quantum mechanical calculations newly discovered a more stable conformation at a low computational cost.

  17. Valence band structures of InAs/GaAs quantum rings using the Fourier transform method

    International Nuclear Information System (INIS)

    Jia Boyong; Yu Zhongyuan; Liu Yumin

    2009-01-01

    The valence band structures of strained InAs/GaAs quantum rings are calculated, with the four-band k · p model, in the framework of effective-mass envelope function theory. When determining the Hamiltonian matrix elements, we develop the Fourier transform method instead of the widely used analytical integral method. Using Fourier transform, we have investigated the energy levels as functions of the geometrical parameters of the rings and compared our results with those obtained by the analytical integral method. The results show that the energy levels in the quantum rings change dramatically with the inner radius, outer radius, average radius, width, height of the ring and the distance between two adjacent rings. Our method can be adopted in low-dimensional structures with arbitrary shape. Our results are consistent with those in the literature and should be helpful for studying and fabricating optoelectronic devices

  18. A novel intrusion detection method based on OCSVM and K-means recursive clustering

    Directory of Open Access Journals (Sweden)

    Leandros A. Maglaras

    2015-01-01

    Full Text Available In this paper we present an intrusion detection module capable of detecting malicious network traffic in a SCADA (Supervisory Control and Data Acquisition system, based on the combination of One-Class Support Vector Machine (OCSVM with RBF kernel and recursive k-means clustering. Important parameters of OCSVM, such as Gaussian width o and parameter v affect the performance of the classifier. Tuning of these parameters is of great importance in order to avoid false positives and over fitting. The combination of OCSVM with recursive k- means clustering leads the proposed intrusion detection module to distinguish real alarms from possible attacks regardless of the values of parameters o and v, making it ideal for real-time intrusion detection mechanisms for SCADA systems. Extensive simulations have been conducted with datasets extracted from small and medium sized HTB SCADA testbeds, in order to compare the accuracy, false alarm rate and execution time against the base line OCSVM method.

  19. New Target for an Old Method: Hubble Measures Globular Cluster Parallax

    Science.gov (United States)

    Hensley, Kerry

    2018-05-01

    Measuring precise distances to faraway objects has long been a challenge in astrophysics. Now, one of the earliest techniques used to measure the distance to astrophysical objects has been applied to a metal-poor globular cluster for the first time.A Classic TechniqueAn artists impression of the European Space Agencys Gaia spacecraft. Gaia is on track to map the positions and motions of a billion stars. [ESA]Distances to nearby stars are often measured using the parallax technique tracing the tiny apparent motion of a target star against the background of more distant stars as Earth orbits the Sun. This technique has come a long way since it was first used in the 1800s to measure the distance to stars a few tens of light-years away; with the advent of space observatories like Hipparcos and Gaia, parallax can now be used to map the positions of stars out to thousands of light-years.Precise distance measurements arent only important for setting the scale of the universe, however; they can also help us better understand stellar evolution over the course of cosmic history. Stellar evolution models are often anchored to a reference star cluster, the properties of which must be known precisely. These precise properties can be readily determined for young, nearby open clusters using parallax measurements. But stellar evolution models that anchor on themore-distant, ancient, metal-poor globular clusters have been hampered by theless-precise indirect methods used tomeasure distance to these faraway clusters until now.Top: An image of NGC 6397 overlaid with the area scanned by Hubble (dashed green) and the footprint of the camera (solid green). The blue ellipse represents the parallax motion of a star in the cluster, exaggerated by a factor of ten thousand. Bottom: An example scan from this field. [Adapted from Brown et al. 2018]New Measurement to an Old ClusterThomas Brown (Space Telescope Science Institute) and collaborators used the Hubble Space Telescope todetermine the

  20. Quantum mechanical methods for calculation of force constants

    International Nuclear Information System (INIS)

    Mullally, D.J.

    1985-01-01

    The focus of this thesis is upon the calculation of force constants; i.e., the second derivatives of the potential energy with respect to nuclear displacements. This information is useful for the calculation of molecular vibrational modes and frequencies. In addition, it may be used for the location and characterization of equilibrium and transition state geometries. The methods presented may also be applied to the calculation of electric polarizabilities and infrared and Raman vibrational intensities. Two approaches to this problem are studied and evaluated: finite difference methods and analytical techniques. The most suitable method depends on the type and level of theory used to calculate the electronic wave function. Double point displacement finite differencing is often required for accurate calculation of the force constant matrix. These calculations require energy and gradient calculations on both sides of the geometry of interest. In order to speed up these calculations, a novel method is presented that uses geometry dependent information about the wavefunction. A detailed derivation for the analytical evaluation of force constants with a complete active space multiconfiguration self consistent field wave function is presented