Quantum Monte Carlo methods and lithium cluster properties. [Atomic clusters
Owen, R.K.
1990-12-01
Properties of small lithium clusters with sizes ranging from n = 1 to 5 atoms were investigated using quantum Monte Carlo (QMC) methods. Cluster geometries were found from complete active space self consistent field (CASSCF) calculations. A detailed development of the QMC method leading to the variational QMC (V-QMC) and diffusion QMC (D-QMC) methods is shown. The many-body aspect of electron correlation is introduced into the QMC importance sampling electron-electron correlation functions by using density dependent parameters, and are shown to increase the amount of correlation energy obtained in V-QMC calculations. A detailed analysis of D-QMC time-step bias is made and is found to be at least linear with respect to the time-step. The D-QMC calculations determined the lithium cluster ionization potentials to be 0.1982(14) (0.1981), 0.1895(9) (0.1874(4)), 0.1530(34) (0.1599(73)), 0.1664(37) (0.1724(110)), 0.1613(43) (0.1675(110)) Hartrees for lithium clusters n = 1 through 5, respectively; in good agreement with experimental results shown in the brackets. Also, the binding energies per atom was computed to be 0.0177(8) (0.0203(12)), 0.0188(10) (0.0220(21)), 0.0247(8) (0.0310(12)), 0.0253(8) (0.0351(8)) Hartrees for lithium clusters n = 2 through 5, respectively. The lithium cluster one-electron density is shown to have charge concentrations corresponding to nonnuclear attractors. The overall shape of the electronic charge density also bears a remarkable similarity with the anisotropic harmonic oscillator model shape for the given number of valence electrons.
Quantum Monte Carlo methods and lithium cluster properties
Owen, R.K.
1990-12-01
Properties of small lithium clusters with sizes ranging from n = 1 to 5 atoms were investigated using quantum Monte Carlo (QMC) methods. Cluster geometries were found from complete active space self consistent field (CASSCF) calculations. A detailed development of the QMC method leading to the variational QMC (V-QMC) and diffusion QMC (D-QMC) methods is shown. The many-body aspect of electron correlation is introduced into the QMC importance sampling electron-electron correlation functions by using density dependent parameters, and are shown to increase the amount of correlation energy obtained in V-QMC calculations. A detailed analysis of D-QMC time-step bias is made and is found to be at least linear with respect to the time-step. The D-QMC calculations determined the lithium cluster ionization potentials to be 0.1982(14) [0.1981], 0.1895(9) [0.1874(4)], 0.1530(34) [0.1599(73)], 0.1664(37) [0.1724(110)], 0.1613(43) [0.1675(110)] Hartrees for lithium clusters n = 1 through 5, respectively; in good agreement with experimental results shown in the brackets. Also, the binding energies per atom was computed to be 0.0177(8) [0.0203(12)], 0.0188(10) [0.0220(21)], 0.0247(8) [0.0310(12)], 0.0253(8) [0.0351(8)] Hartrees for lithium clusters n = 2 through 5, respectively. The lithium cluster one-electron density is shown to have charge concentrations corresponding to nonnuclear attractors. The overall shape of the electronic charge density also bears a remarkable similarity with the anisotropic harmonic oscillator model shape for the given number of valence electrons.
Method for discovering relationships in data by dynamic quantum clustering
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.
Bishop, R. F.; Li, P. H. Y.
2011-04-15
An approximation hierarchy, called the lattice-path-based subsystem (LPSUBm) approximation scheme, is described for the coupled-cluster method (CCM). It is applicable to systems defined on a regular spatial lattice. We then apply it to two well-studied prototypical (spin-(1/2) Heisenberg antiferromagnetic) spin-lattice models, namely, the XXZ and the XY models on the square lattice in two dimensions. Results are obtained in each case for the ground-state energy, the ground-state sublattice magnetization, and the quantum critical point. They are all in good agreement with those from such alternative methods as spin-wave theory, series expansions, quantum Monte Carlo methods, and the CCM using the alternative lattice-animal-based subsystem (LSUBm) and the distance-based subsystem (DSUBm) schemes. Each of the three CCM schemes (LSUBm, DSUBm, and LPSUBm) for use with systems defined on a regular spatial lattice is shown to have its own advantages in particular applications.
NASA Astrophysics Data System (ADS)
Bishop, R. F.; Li, P. H. Y.
2011-04-01
An approximation hierarchy, called the lattice-path-based subsystem (LPSUBm) approximation scheme, is described for the coupled-cluster method (CCM). It is applicable to systems defined on a regular spatial lattice. We then apply it to two well-studied prototypical (spin-(1)/(2) Heisenberg antiferromagnetic) spin-lattice models, namely, the XXZ and the XY models on the square lattice in two dimensions. Results are obtained in each case for the ground-state energy, the ground-state sublattice magnetization, and the quantum critical point. They are all in good agreement with those from such alternative methods as spin-wave theory, series expansions, quantum Monte Carlo methods, and the CCM using the alternative lattice-animal-based subsystem (LSUBm) and the distance-based subsystem (DSUBm) schemes. Each of the three CCM schemes (LSUBm, DSUBm, and LPSUBm) for use with systems defined on a regular spatial lattice is shown to have its own advantages in particular applications.
Equilibrium properties of quantum water clusters by the variational Gaussian wavepacket method.
Frantsuzov, Pavel A; Mandelshtam, Vladimir A
2008-03-01
The variational Gaussian wavepacket (VGW) method in combination with the replica-exchange Monte Carlo is applied to calculations of the heat capacities of quantum water clusters, (H(2)O)(8) and (H(2)O)(10). The VGW method is most conveniently formulated in Cartesian coordinates. These in turn require the use of a flexible (i.e., unconstrained) water potential. When the latter is fitted as a linear combination of Gaussians, all the terms involved in the numerical solution of the VGW equations of motion are analytic. When a flexible water model is used, a large difference in the timescales of the inter- and intramolecular degrees of freedom generally makes the system very difficult to simulate numerically. Yet, given this difficulty, we demonstrate that our methodology is still practical. We compare the computed heat capacities to those for the corresponding classical systems. As expected, the quantum effects shift the melting temperatures toward the lower values. PMID:18331090
Are fragment-based quantum chemistry methods applicable to medium-sized water clusters?
Yuan, Dandan; Shen, Xiaoling; Li, Wei; Li, Shuhua
2016-06-28
Fragment-based quantum chemistry methods are either based on the many-body expansion or the inclusion-exclusion principle. To compare the applicability of these two categories of methods, we have systematically evaluated the performance of the generalized energy based fragmentation (GEBF) method (J. Phys. Chem. A, 2007, 111, 2193) and the electrostatically embedded many-body (EE-MB) method (J. Chem. Theory Comput., 2007, 3, 46) for medium-sized water clusters (H2O)n (n = 10, 20, 30). Our calculations demonstrate that the GEBF method provides uniformly accurate ground-state energies for 10 low-energy isomers of three water clusters under study at a series of theory levels, while the EE-MB method (with one water molecule as a fragment and without using the cutoff distance) shows a poor convergence for (H2O)20 and (H2O)30 when the basis set contains diffuse functions. Our analysis shows that the neglect of the basis set superposition error for each subsystem has little effect on the accuracy of the GEBF method, but leads to much less accurate results for the EE-MB method. The accuracy of the EE-MB method can be dramatically improved by using an appropriate cutoff distance and using two water molecules as a fragment. For (H2O)30, the average deviation of the EE-MB method truncated up to the three-body level calculated using this strategy (relative to the conventional energies) is about 0.003 hartree at the M06-2X/6-311++G** level, while the deviation of the GEBF method with a similar computational cost is less than 0.001 hartree. The GEBF method is demonstrated to be applicable for electronic structure calculations of water clusters at any basis set. PMID:27263629
Quantum cluster algebras and quantum nilpotent algebras
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
Monodisperse cluster crystals: Classical and quantum dynamics.
Díaz-Méndez, Rogelio; Mezzacapo, Fabio; Cinti, Fabio; Lechner, Wolfgang; Pupillo, Guido
2015-11-01
We study the phases and dynamics of a gas of monodisperse particles interacting via soft-core potentials in two spatial dimensions, which is of interest for soft-matter colloidal systems and quantum atomic gases. Using exact theoretical methods, we demonstrate that the equilibrium low-temperature classical phase simultaneously breaks continuous translational symmetry and dynamic space-time homogeneity, whose absence is usually associated with out-of-equilibrium glassy phenomena. This results in an exotic self-assembled cluster crystal with coexisting liquidlike long-time dynamical properties, which corresponds to a classical analog of supersolid behavior. We demonstrate that the effects of quantum fluctuations and bosonic statistics on cluster-glassy crystals are separate and competing: Zero-point motion tends to destabilize crystalline order, which can be restored by bosonic statistics. PMID:26651695
Unconventional methods for clustering
NASA Astrophysics Data System (ADS)
Kotyrba, Martin
2016-06-01
Cluster analysis or clustering is a task of grouping a set of objects in such a way that objects in the same group (called a cluster) are more similar (in some sense or another) to each other than to those in other groups (clusters). It is the main task of exploratory data mining and a common technique for statistical data analysis used in many fields, including machine learning, pattern recognition, image analysis, information retrieval, and bioinformatics. The topic of this paper is one of the modern methods of clustering namely SOM (Self Organising Map). The paper describes the theory needed to understand the principle of clustering and descriptions of algorithm used with clustering in our experiments.
Photo-induced brightening and broadening effects of gold quantum clusters
NASA Astrophysics Data System (ADS)
Huang, Hsiu-Ying; Lin, Chia-Hui; Lin, Cheng-An J.
2016-04-01
We describe the use of UV light under different radiation time induces a variety of fluorescence wavelength of gold quantum clusters. First, we synthesize blue-emitted gold quantum clusters by dissolving the gold trichloride in pure toluene. To simplify the expression, we assume that the several featured PL peak (425, 450, 470 nm) is the signal for blue-emitted gold quantum clusters. Undergo UV irradiation can brighten and broaden the PL spectra of gold quantum clusters, which are observed by the evolutional spectra versus exposure time. After UV light exposure, the major population of gold quantum clusters @425nm decreased and turned to gold quantum clusters@450nm, followed by the growing population of gold quantum clusters@470nm clusters. Until 2 hour exposure, the spectra become broad with major peak shifted to 525 nm. The tunable spectra from blue to green attributes to the induced growth of gold quantum clusters by UV irradiation. The UV energy indeed tunes and broadens the emission covering the whole visible-spectra range. Finally, we also utilize via proper selection of organic surfactant (such as: trioctyl phosphine, TOP) can coordinate the quantum yield enhancement of blue-emitted gold quantum clusters under UV irradiation. The experiment method is easily for gold quantum clusters synthesis. Thus we expect this materials can be developed for fluorescence labeling application in the future.
Bishop, R. F.; Li, P. H. Y.; Campbell, C. E.
2014-10-15
We outline how the coupled cluster method of microscopic quantum many-body theory can be utilized in practice to give highly accurate results for the ground-state properties of a wide variety of highly frustrated and strongly correlated spin-lattice models of interest in quantum magnetism, including their quantum phase transitions. The method itself is described, and it is shown how it may be implemented in practice to high orders in a systematically improvable hierarchy of (so-called LSUBm) approximations, by the use of computer-algebraic techniques. The method works from the outset in the thermodynamic limit of an infinite lattice at all levels of approximation, and it is shown both how the 'raw' LSUBm results are themselves generally excellent in the sense that they converge rapidly, and how they may accurately be extrapolated to the exact limit, m → ∞, of the truncation index m, which denotes the only approximation made. All of this is illustrated via a specific application to a two-dimensional, frustrated, spin-half J{sub 1}{sup XXZ}−J{sub 2}{sup XXZ} model on a honeycomb lattice with nearest-neighbor and next-nearest-neighbor interactions with exchange couplings J{sub 1} > 0 and J{sub 2} ≡ κJ{sub 1} > 0, respectively, where both interactions are of the same anisotropic XXZ type. We show how the method can be used to determine the entire zero-temperature ground-state phase diagram of the model in the range 0 ≤ κ ≤ 1 of the frustration parameter and 0 ≤ Δ ≤ 1 of the spin-space anisotropy parameter. In particular, we identify a candidate quantum spin-liquid region in the phase space.
Quantum cluster approach to the spinful Haldane-Hubbard model
NASA Astrophysics Data System (ADS)
Wu, Jingxiang; Faye, Jean Paul Latyr; Sénéchal, David; Maciejko, Joseph
2016-02-01
We study the spinful fermionic Haldane-Hubbard model at half-filling using a combination of quantum cluster methods: cluster perturbation theory, the variational cluster approximation, and cluster dynamical mean-field theory. We explore possible zero-temperature phases of the model as a function of onsite repulsive interaction strength and next-nearest-neighbor hopping amplitude and phase. Our approach allows us to access the regime of intermediate interaction strength, where charge fluctuations are significant and effective spin model descriptions may not be justified. Our approach also improves upon mean-field solutions of the Haldane-Hubbard model by retaining local quantum fluctuations and treating them nonperturbatively. We find a correlated topological Chern insulator for weak interactions and a topologically trivial Néel antiferromagnetic insulator for strong interactions. For intermediate interactions, we find that topologically nontrivial Néel antiferromagnetic insulating phases and/or a topologically nontrivial nonmagnetic insulating phase may be stabilized.
High-performance dynamic quantum clustering on graphics processors
NASA Astrophysics Data System (ADS)
Wittek, Peter
2013-01-01
Clustering methods in machine learning may benefit from borrowing metaphors from physics. Dynamic quantum clustering associates a Gaussian wave packet with the multidimensional data points and regards them as eigenfunctions of the Schrödinger equation. The clustering structure emerges by letting the system evolve and the visual nature of the algorithm has been shown to be useful in a range of applications. Furthermore, the method only uses matrix operations, which readily lend themselves to parallelization. In this paper, we develop an implementation on graphics hardware and investigate how this approach can accelerate the computations. We achieve a speedup of up to two magnitudes over a multicore CPU implementation, which proves that quantum-like methods and acceleration by graphics processing units have a great relevance to machine learning.
High-performance dynamic quantum clustering on graphics processors
Wittek, Peter
2013-01-15
Clustering methods in machine learning may benefit from borrowing metaphors from physics. Dynamic quantum clustering associates a Gaussian wave packet with the multidimensional data points and regards them as eigenfunctions of the Schroedinger equation. The clustering structure emerges by letting the system evolve and the visual nature of the algorithm has been shown to be useful in a range of applications. Furthermore, the method only uses matrix operations, which readily lend themselves to parallelization. In this paper, we develop an implementation on graphics hardware and investigate how this approach can accelerate the computations. We achieve a speedup of up to two magnitudes over a multicore CPU implementation, which proves that quantum-like methods and acceleration by graphics processing units have a great relevance to machine learning.
Quantum Theoretical Study of KCl and LiCl Clusters
NASA Astrophysics Data System (ADS)
Koetter, Ted; Hira, Ajit; Salazar, Justin; Jaramillo, Danelle
2014-03-01
This research focuses on the theoretical study of molecular clusters to examine the chemical properties of small KnClnandLinCln clusters (n = 2 - 20). The potentially important role of these molecular species in biochemical and medicinal processes is well known. This work applies the hybrid ab initio methods of quantum chemistry to derive the different alkali-halide (MnHn) geometries. Of particular interest is the competition between hexagonal ring geometries and rock salt structures. Electronic energies, rotational constants, dipole moments, and vibrational frequencies for these geometries are calculated. Magic numbers for cluster stability are identified and are related to the property of cluster compactness. Mapping of the singlet, triplet, and quintet, potential energy surfaces is performed. Calculations were performed to examine the interactions of these clusters with some atoms and molecules of biological interest, including O, O2, and Fe. Potential design of new medicinal drugs is explored.
Arbitrated quantum signature scheme based on cluster states
NASA Astrophysics Data System (ADS)
Yang, Yu-Guang; Lei, He; Liu, Zhi-Chao; Zhou, Yi-Hua; Shi, Wei-Min
2016-03-01
Cluster states can be exploited for some tasks such as topological one-way computation, quantum error correction, teleportation and dense coding. In this paper, we investigate and propose an arbitrated quantum signature scheme with cluster states. The cluster states are used for quantum key distribution and quantum signature. The proposed scheme can achieve an efficiency of 100 %. Finally, we also discuss its security against various attacks.
Arbitrated quantum signature scheme based on cluster states
NASA Astrophysics Data System (ADS)
Yang, Yu-Guang; Lei, He; Liu, Zhi-Chao; Zhou, Yi-Hua; Shi, Wei-Min
2016-06-01
Cluster states can be exploited for some tasks such as topological one-way computation, quantum error correction, teleportation and dense coding. In this paper, we investigate and propose an arbitrated quantum signature scheme with cluster states. The cluster states are used for quantum key distribution and quantum signature. The proposed scheme can achieve an efficiency of 100 %. Finally, we also discuss its security against various attacks.
Quantum mechanical cluster calculations of critical scintillationprocesses
Derenzo, Stephen E.; Klintenberg, Mattias K.; Weber, Marvin J.
2000-02-22
This paper describes the use of commercial quantum chemistrycodes to simu-late several critical scintillation processes. The crystalis modeled as a cluster of typically 50 atoms embedded in an array oftypically 5,000 point charges designed to reproduce the electrostaticfield of the infinite crystal. The Schrodinger equation is solved for theground, ionized, and excited states of the system to determine the energyand electron wavefunction. Computational methods for the followingcritical processes are described: (1) the formation and diffusion ofrelaxed holes, (2) the formation of excitons, (3) the trapping ofelectrons and holes by activator atoms, (4) the excitation of activatoratoms, and (5) thermal quenching. Examples include hole diffusion in CsI,the exciton in CsI, the excited state of CsI:Tl, the energy barrier forthe diffusion of relaxed holes in CaF2 and PbF2, and prompt hole trappingby activator atoms in CaF2:Eu and CdS:Te leading to an ultra-fast (<50ps) scintillation risetime.
Sanfilippo, Antonio; Calapristi, Augustin J.; Crow, Vernon L.; Hetzler, Elizabeth G.; Turner, Alan E.
2009-12-22
Document clustering methods, document cluster label disambiguation methods, document clustering apparatuses, and articles of manufacture are described. In one aspect, a document clustering method includes providing a document set comprising a plurality of documents, providing a cluster comprising a subset of the documents of the document set, using a plurality of terms of the documents, providing a cluster label indicative of subject matter content of the documents of the cluster, wherein the cluster label comprises a plurality of word senses, and selecting one of the word senses of the cluster label.
Ab initio quantum dynamics using coupled-cluster.
Kvaal, Simen
2012-05-21
The curse of dimensionality (COD) limits the current state-of-the-art ab initio propagation methods for non-relativistic quantum mechanics to relatively few particles. For stationary structure calculations, the coupled-cluster (CC) method overcomes the COD in the sense that the method scales polynomially with the number of particles while still being size-consistent and extensive. We generalize the CC method to the time domain while allowing the single-particle functions to vary in an adaptive fashion as well, thereby creating a highly flexible, polynomially scaling approximation to the time-dependent Schrödinger equation. The method inherits size-consistency and extensivity from the CC method. The method is dubbed orbital-adaptive time-dependent coupled-cluster, and is a hierarchy of approximations to the now standard multi-configurational time-dependent Hartree method for fermions. A numerical experiment is also given. PMID:22612082
Quantum chemical study of small palladium clusters
NASA Astrophysics Data System (ADS)
Efremenko, Irena; Sheintuch, Moshe
1998-09-01
The extended Hückel method with an electrostatic two-body correction has been used to find the structure of small Pd n clusters for n=2-13. Twins formation, with metal-metal bond lengths slightly smaller than those of bulk palladium, was found to be the preferential direction for cluster growth in the absence of external field. In accordance with the experimental results, these close-packed particles show a significant split in the valence d-zone. The energetic gap between HOMO and LUMO narrows from 3.217 to 0.68 eV as the cluster grows from two to 13 atoms. The LUMO has a bonding character toward Pd-Pd bonds, whereas HOMO is antibonding, so one can suggest that both donating and accepting interactions are favorable for strengthening of clusters. Occupation of 5s and 5p orbitals increases during cluster growth, while the net charge on the outer atoms remains very small. The results obtained for two to six atomic clusters are in good agreement with first principle calculations. Very close similarity with Rh cluster growth was observed.
Cluster State Quantum Computation and the Repeat-Until Scheme
NASA Astrophysics Data System (ADS)
Kwek, L. C.
Cluster state computation or the one way quantum computation (1WQC) relies on an initially highly entangled state (called a cluster state) and an appropriate sequence of single qubit measurements along different directions, together with feed-forward based on the measurement results, to realize a quantum computation process. The final result of the computation is obtained by measuring the last remaining qubits in the computational basis. In this short tutorial on cluster state quantum computation, we will also describe the basic ideas of a cluster state and proceed to describe how a single qubit operation can be done on a cluster state. Recently, we proposed a repeat-until-success (RUS) scheme that could effectively be used to realize one-way quantum computer on a hybrid system of photons and atoms. We will briefly describe this RUS scheme and show how it can be used to entangled two distant stationary qubits.
Naskar, Pulak; Chaudhury, Pinaki
2016-06-28
In this work we obtained global as well as local structures of Br2((-))(H2O)n clusters for n = 2 to 6 followed by the study of IR-spectral features and thermochemistry for the structures. The way adopted by us to obtain structures is not the conventional one used in most cases. Here we at first generated excellent quality pre-optimized structures by exploring the suitable empirical potential energy surface using stochastic optimizer simulated annealing. These structures are then further refined using quantum chemical calculations to obtain the final structures, and spectral and thermodynamic features. We clearly showed that our approach results in very quick and better convergence which reduces the computational cost and obviously using the strategy we are able to get one [i.e. global] or more than one [i.e. global and local(s)] energetically lower structures than those which are already reported for a given cluster size. Moreover, IR-spectral results and the evolutionary trends in interaction energy, solvation energy and vertical detachment energy for global structures of each size have also been presented to establish the utility of the procedure employed. PMID:27251059
Turi, László
2016-04-21
We evaluate the applicability of a hierarchy of quantum models in characterizing the binding energy of excess electrons to water clusters. In particular, we calculate the vertical detachment energy of an excess electron from water cluster anions with methods that include one-electron pseudopotential calculations, density functional theory(DFT) based calculations, and ab initio quantum chemistry using MP2 and eom-EA-CCSD levels of theory. The examined clusters range from the smallest cluster size (n = 2) up to nearly nanosize clusters with n = 1000 molecules. The examined cluster configurations are extracted from mixed quantum-classical molecular dynamics trajectories of cluster anions with n = 1000 water molecules using two different one-electron pseudopotenial models. We find that while MP2 calculations with large diffuse basis set provide a reasonable description for the hydrated electron system, DFT methods should be used with precaution and only after careful benchmarking. Strictly tested one-electron psudopotentials can still be considered as reasonable alternatives to DFT methods, especially in large systems. The results of quantum chemistry calculations performed on configurations, that represent possible excess electron binding motifs in the clusters, appear to be consistent with the results using a cavitystructure preferring one-electron pseudopotential for the hydrated electron, while they are in sharp disagreement with the structural predictions of a non-cavity model. PMID:27389224
NASA Astrophysics Data System (ADS)
Turi, László
2016-04-01
We evaluate the applicability of a hierarchy of quantum models in characterizing the binding energy of excess electrons to water clusters. In particular, we calculate the vertical detachment energy of an excess electron from water cluster anions with methods that include one-electron pseudopotential calculations, density functional theory (DFT) based calculations, and ab initio quantum chemistry using MP2 and eom-EA-CCSD levels of theory. The examined clusters range from the smallest cluster size (n = 2) up to nearly nanosize clusters with n = 1000 molecules. The examined cluster configurations are extracted from mixed quantum-classical molecular dynamics trajectories of cluster anions with n = 1000 water molecules using two different one-electron pseudopotenial models. We find that while MP2 calculations with large diffuse basis set provide a reasonable description for the hydrated electron system, DFT methods should be used with precaution and only after careful benchmarking. Strictly tested one-electron psudopotentials can still be considered as reasonable alternatives to DFT methods, especially in large systems. The results of quantum chemistry calculations performed on configurations, that represent possible excess electron binding motifs in the clusters, appear to be consistent with the results using a cavity structure preferring one-electron pseudopotential for the hydrated electron, while they are in sharp disagreement with the structural predictions of a non-cavity model.
Effective methods for quantum theories
NASA Astrophysics Data System (ADS)
Brahma, Suddhasattwa
Whenever a full theory is unavailable, effective frameworks serve as powerful tools for examining physical phenomena below some energy scale. However, standard quantum field theory techniques are not always applicable in various exotic, yet physically relevant, systems. This thesis presents a new effective method for quantum theories, which is particularly tailored towards background independent theories such as gravity. Our main motivation is to utilize these techniques to extract the semi-classical dynamics from canonical quantum gravity theories. Application to field theoretic toy models of loop quantum gravity and non-associative quantum mechanics is elaborated in detail. We also extend this framework to fully constrained systems, as is required for gravity, and discuss several consequences for quantum gravity.
Flexible quantum circuits using scalable continuous-variable cluster states
NASA Astrophysics Data System (ADS)
Alexander, Rafael N.; Menicucci, Nicolas C.
2016-06-01
We show that measurement-based quantum computation on scalable continuous-variable (CV) cluster states admits more quantum-circuit flexibility and compactness than similar protocols for standard square-lattice CV cluster states. This advantage is a direct result of the macronode structure of these states—that is, a lattice structure in which each graph node actually consists of several physical modes. These extra modes provide additional measurement degrees of freedom at each graph location, which can be used to manipulate the flow and processing of quantum information more robustly and with additional flexibility that is not available on an ordinary lattice.
Quantum chemistry of the minimal CdSe clusters
NASA Astrophysics Data System (ADS)
Yang, Ping; Tretiak, Sergei; Masunov, Artëm E.; Ivanov, Sergei
2008-08-01
Colloidal quantum dots are semiconductor nanocrystals (NCs) which have stimulated a great deal of research and have attracted technical interest in recent years due to their chemical stability and the tunability of photophysical properties. While internal structure of large quantum dots is similar to bulk, their surface structure and passivating role of capping ligands (surfactants) are not fully understood to date. We apply ab initio wavefunction methods, density functional theory, and semiempirical approaches to study the passivation effects of substituted phosphine and amine ligands on the minimal cluster Cd2Se2, which is also used to benchmark different computational methods versus high level ab initio techniques. Full geometry optimization of Cd2Se2 at different theory levels and ligand coverage is used to understand the affinities of various ligands and the impact of ligands on cluster structure. Most possible bonding patterns between ligands and surface Cd/Se atoms are considered, including a ligand coordinated to Se atoms. The degree of passivation of Cd and Se atoms (one or two ligands attached to one atom) is also studied. The results suggest that B3LYP/LANL2DZ level of theory is appropriate for the system modeling, whereas frequently used semiempirical methods (such as AM1 and PM3) produce unphysical results. The use of hydrogen atom for modeling of the cluster passivating ligands is found to yield unphysical results as well. Hence, the surface termination of II-VI semiconductor NCs with hydrogen atoms often used in computational models should probably be avoided. Basis set superposition error, zero-point energy, and thermal corrections, as well as solvent effects simulated with polarized continuum model are found to produce minor variations on the ligand binding energies. The effects of Cd-Se complex structure on both the electronic band gap (highest occupied molecular orbital-lowest unoccupied molecular orbital energy difference) and ligand binding
Ganguly Neogi, Soumya; Chaudhury, Pinaki
2014-01-01
In this article, we propose a stochastic search-based method, namely genetic algorithm (GA) and simulated annealing (SA) in conjunction with density functional theory (DFT) to evaluate global and local minimum structures of (TiO2)n clusters with n = 1-12. Once the structures are established, we evaluate the infrared spectroscopic modes, cluster formation energy, vertical excitation energy, vertical ionization potential, vertical electron affinity, highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gaps, and so forth. We show that an initial determination of structure using stochastic techniques (GA/SA), also popularly known as natural algorithms as their working principle mimics certain natural processes, and following it up with density functional calculations lead to high-quality structures for these systems. We have shown that the clusters tend to form three-dimensional networks. We compare our results with the available experimental and theoretical results. The results obtained from SA/GA-DFT technique agree well with available theoretical and experimental data of literature. PMID:24272539
Tang, Zhoufei; Gong, Zhihao; Wu, Jianlan
2015-09-14
For a general two-cluster network, a new methodology of the cluster-based generalized quantum kinetic expansion (GQKE) is developed in the matrix formalism under two initial conditions: the local cluster equilibrium and system-bath factorized states. For each initial condition, the site population evolution follows exactly a distinct closed equation, where all the four terms involved are systematically expanded over inter-cluster couplings. For the system-bath factorized initial state, the numerical investigation of the two models, a biased (2, 1)-site system and an unbiased (2, 2)-site system, verifies the reliability of the GQKE and the relevance of higher-order corrections. The time-integrated site-to-site rates and the time evolution of site population reveal the time scale separation between intra-cluster and inter-cluster kinetics. The population evolution of aggregated clusters can be quantitatively described by the approximate cluster Markovian kinetics.
The SMART CLUSTER METHOD - adaptive earthquake cluster analysis and declustering
NASA Astrophysics Data System (ADS)
Schaefer, Andreas; Daniell, James; Wenzel, Friedemann
2016-04-01
Earthquake declustering is an essential part of almost any statistical analysis of spatial and temporal properties of seismic activity with usual applications comprising of probabilistic seismic hazard assessments (PSHAs) and earthquake prediction methods. The nature of earthquake clusters and subsequent declustering of earthquake catalogues plays a crucial role in determining the magnitude-dependent earthquake return period and its respective spatial variation. Various methods have been developed to address this issue from other researchers. These have differing ranges of complexity ranging from rather simple statistical window methods to complex epidemic models. This study introduces the smart cluster method (SCM), a new methodology to identify earthquake clusters, which uses an adaptive point process for spatio-temporal identification. Hereby, an adaptive search algorithm for data point clusters is adopted. It uses the earthquake density in the spatio-temporal neighbourhood of each event to adjust the search properties. The identified clusters are subsequently analysed to determine directional anisotropy, focussing on a strong correlation along the rupture plane and adjusts its search space with respect to directional properties. In the case of rapid subsequent ruptures like the 1992 Landers sequence or the 2010/2011 Darfield-Christchurch events, an adaptive classification procedure is applied to disassemble subsequent ruptures which may have been grouped into an individual cluster using near-field searches, support vector machines and temporal splitting. The steering parameters of the search behaviour are linked to local earthquake properties like magnitude of completeness, earthquake density and Gutenberg-Richter parameters. The method is capable of identifying and classifying earthquake clusters in space and time. It is tested and validated using earthquake data from California and New Zealand. As a result of the cluster identification process, each event in
Cluster-like coordinates in supersymmetric quantum field theory
Neitzke, Andrew
2014-01-01
Recently it has become apparent that N=2 supersymmetric quantum field theory has something to do with cluster algebras. I review one aspect of the connection: supersymmetric quantum field theories have associated hyperkähler moduli spaces, and these moduli spaces carry a structure that looks like an extension of the notion of cluster variety. In particular, one encounters the usual variables and mutations of the cluster story, along with more exotic extra variables and generalized mutations. I focus on a class of examples where the underlying cluster varieties are moduli spaces of flat connections on surfaces, as considered by Fock and Goncharov [Fock V, Goncharov A (2006) Publ Math Inst Hautes Études Sci 103:1–211]. The work reviewed here is largely joint with Davide Gaiotto and Greg Moore. PMID:24982190
Quantum chemical calculation of the equilibrium structures of small metal atom clusters
NASA Technical Reports Server (NTRS)
Kahn, L. R.
1982-01-01
Metal atom clusters are studied based on the application of ab initio quantum mechanical approaches. Because these large 'molecular' systems pose special practical computational problems in the application of the quantum mechanical methods, there is a special need to find simplifying techniques that do not compromise the reliability of the calculations. Research is therefore directed towards various aspects of the implementation of the effective core potential technique for the removal of the metal atom core electrons from the calculations.
Tripartite Quantum Controlled Teleportation via Seven-Qubit Cluster State
NASA Astrophysics Data System (ADS)
Li, Wei; Zha, Xin-Wei; Qi, Jian-Xia
2016-09-01
In this paper, a theoretical scheme for tripartite quantum controlled teleportation is presented using the entanglement property of seven-qubit cluster state. This means that Alice wants to transmit a entangled state of particle a to Bob, Charlie wants to transmit a entangled state of particle b to David and Edison wants to transmit a entangled state of particle c to Ford via the control of the supervisor. In the end, we compared the aspects of quantum resource consumption, operation complexity, classical resource consumption, quantum information bits transmitted, success probability and efficiency with other schemes.
Tripartite Quantum Controlled Teleportation via Seven-Qubit Cluster State
NASA Astrophysics Data System (ADS)
Li, Wei; Zha, Xin-Wei; Qi, Jian-Xia
2016-04-01
In this paper, a theoretical scheme for tripartite quantum controlled teleportation is presented using the entanglement property of seven-qubit cluster state. This means that Alice wants to transmit a entangled state of particle a to Bob, Charlie wants to transmit a entangled state of particle b to David and Edison wants to transmit a entangled state of particle c to Ford via the control of the supervisor. In the end, we compared the aspects of quantum resource consumption, operation complexity, classical resource consumption, quantum information bits transmitted, success probability and efficiency with other schemes.
Quantum secret sharing with continuous-variable cluster states
NASA Astrophysics Data System (ADS)
Lau, Hoi-Kwan; Weedbrook, Christian
2013-10-01
We extend the formalism of cluster-state quantum secret sharing, as presented by Markham and Sanders [Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.78.042309 78, 042309 (2008)] and Keet [Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.82.062315 82, 062315 (2010)], to the continuous-variable regime. We show that both classical and quantum information can be shared by distributing continuous-variable cluster states through either public or private channels. We find that the adversary structure is completely denied from the secret if the cluster state is infinitely squeezed, but some secret information would be leaked if a realistic finitely squeezed state is employed. We suggest benchmarks to evaluate the security in the finitely squeezed cases. For the sharing of classical secrets, we borrow techniques from the continuous-variable quantum key distribution to compute the secret-sharing rate. For the sharing of quantum states, we estimate the amount of entanglement distilled for teleportation from each cluster state.
Bidirectional Quantum Teleportation by Using Five-qubit Cluster State
NASA Astrophysics Data System (ADS)
Sang, Ming-huang
2016-03-01
We propose a scheme for bidirectional quantum teleportation by using a five-qubit cluster state. In our scheme, Alice can transmit an arbitrary two-qubit entangled state to Bob and at the same time Bob can teleport an arbitrary single-qubit state to Alice.
Quantum effects on one-dimensional collision dynamics of fermion clusters
NASA Astrophysics Data System (ADS)
Ozaki, Jun'ichi; Tezuka, Masaki; Kawakami, Norio
2012-12-01
Recently, many experiments with cold atomic gases have been conducted from interest in the non-equilibrium dynamics of correlated quantum systems. Of these experiments, the mixing dynamics of fermion clusters motivates us to research cluster-cluster collision dynamics in one-dimensional Fermi systems. We adopt the one-dimensional Fermi-Hubbard model and apply the time-dependent density matrix renormalization group method. We simulate collisions between two fermion clusters of spin-up and spin-down and calculate reflectance of the clusters R changing the particle number in each cluster and the interaction strength between two fermions with up and down spins. We also evaluate the quasi-classical (independent collision) reflectance Rqc to compare it with R. The quasi-classical picture is quantitatively valid in the limit of weak interaction, but it is not valid when interaction is strong.
Report of a Workshop on Parallelization of Coupled Cluster Methods
Rodney J. Bartlett Erik Deumens
2008-05-08
The benchmark, ab initio quantum mechanical methods for molecular structure and spectra are now recognized to be coupled-cluster theory. To benefit from the transiiton to tera- and petascale computers, such coupled-cluster methods must be created to run in a scalable fashion. This Workshop, held as a aprt of the 48th annual Sanibel meeting, at St. Simns, Island, GA, addressed that issue. Representatives of all the principal scientific groups who are addressing this topic were in attendance, to exchange information about the problem and to identify what needs to be done in the future. This report summarized the conclusions of the workshop.
A New Elliptical Grid Clustering Method
NASA Astrophysics Data System (ADS)
Guansheng, Zheng
A new base on grid clustering method is presented in this paper. This new method first does unsupervised learning on the high dimensions data. This paper proposed a grid-based approach to clustering. It maps the data onto a multi-dimensional space and applies a linear transformation to the feature space instead of to the objects themselves and then approach a grid-clustering method. Unlike the conventional methods, it uses a multidimensional hyper-eclipse grid cell. Some case studies and ideas how to use the algorithms are described. The experimental results show that EGC can discover abnormity shapes of clusters.
Visual cluster analysis and pattern recognition methods
Osbourn, Gordon Cecil; Martinez, Rubel Francisco
2001-01-01
A method of clustering using a novel template to define a region of influence. Using neighboring approximation methods, computation times can be significantly reduced. The template and method are applicable and improve pattern recognition techniques.
Clustering and decoherence of correlated spins under double quantum dynamics
NASA Astrophysics Data System (ADS)
Sánchez, Claudia M.; Acosta, Rodolfo H.; Levstein, Patricia R.; Pastawski, Horacio M.; Chattah, Ana K.
2014-10-01
We present an improved approach for the study of the evolution of spin correlations and decoherence in multiple quantum nuclear magnetic resonance experiments. The infinite system, constituted by the protons of a polycrystalline adamantane sample, evolves under a double quantum Hamiltonian. The distribution of multiple quantum coherence orders is represented by a contribution of spin clusters with different sizes that exchange spins, increasing their size with the evolution time. A cluster with nearly exponential growth at all times is observed, in agreement with previous models. Remarkably, a small cluster that stabilizes in a size corresponding to 18 correlated spins is revealed. In addition, by performing a renormalization of the obtained data with the experimental Loschmidt echo, the contribution of the different clusters to the observable signal is determined. This procedure accounts for the effect of decoherence on the evolution of the system, and allows setting the range of confidence of the experimental data. Our analysis confirms the natural hint that, correlated states involving higher coherence orders are far more sensitive to the uncontrolled decoherent interactions, than those involving lower orders.
Simple scheme for expanding photonic cluster states for quantum information
Kalasuwan, P.; Laing, A.; Coggins, J.; Callaway, M.; O'Brien, J. L.; Mendoza, G.; Nagata, T.; Takeuchi, S.; Stefanov, A.
2010-06-15
We show how an entangled cluster state encoded in the polarization of single photons can be straightforwardly expanded by deterministically entangling additional qubits encoded in the path degree of freedom of the constituent photons. This can be achieved using a polarization-path controlled-phase gate. We experimentally demonstrate a practical and stable realization of this approach by using a Sagnac interferometer to entangle a path qubit and polarization qubit on a single photon. We demonstrate precise control over phase of the path qubit to change the measurement basis and experimentally demonstrate properties of measurement-based quantum computing using a two-photon, three-qubit cluster state.
Quantum Teleportation of Three and Four-Qubit State Using Multi-qubit Cluster States
NASA Astrophysics Data System (ADS)
Li, Yuan-hua; Li, Xiao-lan; Nie, Li-ping; Sang, Ming-huang
2016-03-01
We provide various schemes for quantum teleportation by using the four and five qubit cluster states. Explicit protocols for the perfect quantum teleportation of three and four qubit states are illustrated. It is found that the four-qubit cluster state can be used for perfect quantum teleportation of a special form of three-qubit state and the five-qubit cluster state can be used for perfect quantum teleportation of a special form of four-qubit state.
Self consistency grouping: a stringent clustering method
2012-01-01
Background Numerous types of clustering like single linkage and K-means have been widely studied and applied to a variety of scientific problems. However, the existing methods are not readily applicable for the problems that demand high stringency. Methods Our method, self consistency grouping, i.e. SCG, yields clusters whose members are closer in rank to each other than to any member outside the cluster. We do not define a distance metric; we use the best known distance metric and presume that it measures the correct distance. SCG does not impose any restriction on the size or the number of the clusters that it finds. The boundaries of clusters are determined by the inconsistencies in the ranks. In addition to the direct implementation that finds the complete structure of the (sub)clusters we implemented two faster versions. The fastest version is guaranteed to find only the clusters that are not subclusters of any other clusters and the other version yields the same output as the direct implementation but does so more efficiently. Results Our tests have demonstrated that SCG yields very few false positives. This was accomplished by introducing errors in the distance measurement. Clustering of protein domain representatives by structural similarity showed that SCG could recover homologous groups with high precision. Conclusions SCG has potential for finding biological relationships under stringent conditions. PMID:23320864
Clustering of ions at atomic dimensions in quantum plasmas
NASA Astrophysics Data System (ADS)
Shukla, Padma K.; Eliasson, Bengt; Eliasson
2013-08-01
By means of particle simulations of the equations of motion for ions interacting among themselves under the influence of newly discovered Shukla-Eliasson attractive force (SEAF) in a dense quantum plasma, we demonstrate that the SEAF can bring ions closer at atomic dimensions. We present simulation results of the dynamics of an ensemble of ions in the presence of the SEAF without and with confining external potentials and collisions between ions and degenerate electrons. Our particle simulations reveal that under the SEAF, ions attract each other, come closer, and form ionic clusters in the bath of degenerate electrons that shield ions. Furthermore, an external confining potential produces robust ion clusters that can have cigar- and ball-like shapes, which remain stable when the confining potential is removed. The stability of ion clusters is discussed. Our results may have applications to solid density plasmas (density exceeding 1023 per cm3), where the electrons will be degenerate and quantum forces due to the electron recoil effect caused by the overlapping of electron wave functions and electron tunneling through the Bohm potential, electron-exchange and electron-exchange and electron correlations associated with electron-1/2 spin effect, and the quantum statistical pressure of the degenerate electrons play a decisive role.
Generation of cluster states in optomechanical quantum systems
NASA Astrophysics Data System (ADS)
Houhou, Oussama; Aissaoui, Habib; Ferraro, Alessandro
2015-12-01
We consider an optomechanical quantum system composed of a single cavity mode interacting with N mechanical resonators. We propose a scheme for generating continuous-variable graph states of arbitrary size and shape, including the so-called cluster states for universal quantum computation. The main feature of this scheme is that, differently from previous approaches, the graph states are hosted in the mechanical degrees of freedom rather than in the radiative ones. Specifically, via a 2 N -tone drive, we engineer a linear Hamiltonian which is instrumental to dissipatively drive the system to the desired target state. The robustness of this scheme is assessed against finite interaction times and mechanical noise, confirming it as a valuable approach towards quantum state engineering for continuous-variable computation in a solid-state platform.
Method of searching for neutron clusters
NASA Astrophysics Data System (ADS)
Dudkin, G. N.; Garapatskii, A. A.; Padalko, V. N.
2014-10-01
A new method of searching for neutron clusters (multineutrons) composed of neutrons bound by nuclear forces has been introduced and implemented. The method is based on the search for daughter nuclei that emerge at the nuclei cluster decay of 252Cf to neutron clusters. The effect of long-time build-up of daughter nuclei with a high atomic number and long half-life was utilized. The results are interpreted as evidence of the cluster decay of 252Cf to daughter nucleus 232U (half-life of T1/2= 68.9 years). The emergence of 232U is attributed to emission of neutron clusters consisting of eight neutrons - octaneutrons. The emission probability of octaneutrons against α-decay probability of 252Cf is defined equal to λC/λα=1.74×10-6.
Determining Cluster Reddenings: A New Method
NASA Astrophysics Data System (ADS)
Miller, Nathan A.; Hong, Linh N.; Friel, Eileen D.; Janes, Kenneth A.
1995-12-01
We have developed a technique for determining the reddening to open clusters by using the equivalent width of the Balmer line, Hβ , to determine the intrinsic color of early-type stars in the clusters' fields. Our technique attempts to quantify spectral classification in spectra of moderate resolution using the temperature sensitivity of the Hβ line. We also use the strength of secondary indicators like Mgb (5170 Angstroms) to help distinguish spectral type for stars near A0, where the H-line strength is double-valued with respect to color. Members of the well-studied open cluster M67 were used to develop the calibration. The moderate resolution spectra used in this project were taken with the multi-object spectrographs at the CTIO and KPNO 4-meter telescopes. The calibrating cluster M67 could be observed from both sites, allowing the two data sets to be consistently combined. The two observations of M67 also resulted in a large number of calibrating stars, giving a well-defined relationship between (Hβ ) strength and intrinsic color for stars of known luminosity class. The calibration has been applied to obtain estimates of intrinsic color and thus reddening to individual stars in the fields of a number of open clusters, and the distribution of reddening with distance then constrains the reddening along the line of sight to the clusters. For clusters whose parameters are known, the technique gives excellent agreement with previously published estimates of reddening. The method also provides reddening estimates to a number of open clusters that lack estimates of reddening by traditional methods, such as King 5 and 11, Be 17, 20, 31, 32, and 39, To 2, Pi 2, Cr 261. These clusters include the oldest and most distant open clusters known, and improved estimates of their reddening are crucial for accurate determinations of cluster age and metallicity.
Perspectives for quantum interference with biomolecules and biomolecular clusters
NASA Astrophysics Data System (ADS)
Geyer, P.; Sezer, U.; Rodewald, J.; Mairhofer, L.; Dörre, N.; Haslinger, P.; Eibenberger, S.; Brand, C.; Arndt, M.
2016-06-01
Modern quantum optics encompasses a wide field of phenomena that are either related to the discrete quantum nature of light, the quantum wave nature of matter or light–matter interactions. We here discuss new perspectives for quantum optics with biological nanoparticles. We focus in particular on the prospects of matter-wave interferometry with amino acids, nucleotides, polypeptides or DNA strands. We motivate the challenge of preparing these objects in a ‘biomimetic’ environment and argue that hydrated molecular beam sources are promising tools for quantum-assisted metrology. The method exploits the high sensitivity of matter-wave interference fringes to dephasing and shifts in the presence of external perturbations to access and determine molecular properties.
Method for assaying clustered DNA damages
Sutherland, Betsy M.
2004-09-07
Disclosed is a method for detecting and quantifying clustered damages in DNA. In this method, a first aliquot of the DNA to be tested for clustered damages with one or more lesion-specific cleaving reagents under conditions appropriate for cleavage of the DNA to produce single-strand nicks in the DNA at sites of damage lesions. The number average molecular length (Ln) of double stranded DNA is then quantitatively determined for the treated DNA. The number average molecular length (Ln) of double stranded DNA is also quantitatively determined for a second, untreated aliquot of the DNA. The frequency of clustered damages (.PHI..sub.c) in the DNA is then calculated.
Coupled Cluster Methods in Lattice Gauge Theory
NASA Astrophysics Data System (ADS)
Watson, Nicholas Jay
Available from UMI in association with The British Library. Requires signed TDF. The many body coupled cluster method is applied to Hamiltonian pure lattice gauge theories. The vacuum wavefunction is written as the exponential of a single sum over the lattice of clusters of gauge invariant operators at fixed relative orientation and separation, generating excitations of the bare vacuum. The basic approximation scheme involves a truncation according to geometrical size on the lattice of the clusters in the wavefunction. For a wavefunction including clusters up to a given size, all larger clusters generated in the Schrodinger equation are discarded. The general formalism is first given, including that for excited states. Two possible procedures for discarding clusters are considered. The first involves discarding clusters describing excitations of the bare vacuum which are larger than those in the given wavefunction. The second involves rearranging the clusters so that they describe fluctuations of the gauge invariant excitations about their self-consistently calculated expectation values, and then discarding fluctuations larger then those in the given wavefunction. The coupled cluster method is applied to the Z_2 and Su(2) models in 2 + 1D. For the Z_2 model, the first procedure gives poor results, while the second gives wavefunctions which explicitly display a phase transition with critical couplings in good agreement with those obtained by other methods. For the SU(2) model, the first procedure also gives poor results, while the second gives vacuum wavefunctions valid at all couplings. The general properties of the wavefunctions at weak coupling are discussed. Approximations with clusters spanning up to four plaquettes are considered. Excited states are calculated, yielding mass gaps with fair scaling properties. Insight is obtained into the form of the wavefunctions at all couplings.
Review of methods for handling confounding by cluster and informative cluster size in clustered data
Seaman, Shaun; Pavlou, Menelaos; Copas, Andrew
2014-01-01
Clustered data are common in medical research. Typically, one is interested in a regression model for the association between an outcome and covariates. Two complications that can arise when analysing clustered data are informative cluster size (ICS) and confounding by cluster (CBC). ICS and CBC mean that the outcome of a member given its covariates is associated with, respectively, the number of members in the cluster and the covariate values of other members in the cluster. Standard generalised linear mixed models for cluster-specific inference and standard generalised estimating equations for population-average inference assume, in general, the absence of ICS and CBC. Modifications of these approaches have been proposed to account for CBC or ICS. This article is a review of these methods. We express their assumptions in a common format, thus providing greater clarity about the assumptions that methods proposed for handling CBC make about ICS and vice versa, and about when different methods can be used in practice. We report relative efficiencies of methods where available, describe how methods are related, identify a previously unreported equivalence between two key methods, and propose some simple additional methods. Unnecessarily using a method that allows for ICS/CBC has an efficiency cost when ICS and CBC are absent. We review tools for identifying ICS/CBC. A strategy for analysis when CBC and ICS are suspected is demonstrated by examining the association between socio-economic deprivation and preterm neonatal death in Scotland. PMID:25087978
Theoretical Studies of the Structure and Dynamics of Quantum Liquid Clusters
NASA Astrophysics Data System (ADS)
McMahon, Michele Ann
quantum cluster environment. We present a new Golden Rule-based method which uses Laplace transform and DMC techniques to calculate linewidths and energy differences for energy transfer processes. Results are shown for a harmonic oscillator and for impurity-to-cluster transfer in rm Cl_2He_6. This method is general and requires no explicit knowledge of final states.
Quantum cluster equilibrium model of N-methylformamide-water binary mixtures
NASA Astrophysics Data System (ADS)
von Domaros, Michael; Jähnigen, Sascha; Friedrich, Joachim; Kirchner, Barbara
2016-02-01
The established quantum cluster equilibrium (QCE) approach is refined and applied to N-methylformamide (NMF) and its aqueous solution. The QCE method is split into two iterative cycles: one which converges to the liquid phase solution of the QCE equations and another which yields the gas phase. By comparing Gibbs energies, the thermodynamically stable phase at a given temperature and pressure is then chosen. The new methodology avoids metastable solutions and allows a different treatment of the mean-field interactions within the gas and liquid phases. These changes are of crucial importance for the treatment of binary mixtures. For the first time in a QCE study, the cis-trans-isomerism of a species (NMF) is explicitly considered. Cluster geometries and frequencies are calculated using density functional theory (DFT) and complementary coupled cluster single point energies are used to benchmark the DFT results. Independent of the selected quantum-chemical method, a large set of clusters is required for an accurate thermodynamic description of the binary mixture. The liquid phase of neat NMF is found to be dominated by the cyclic trans-NMF pentamer, which can be interpreted as a linear trimer that is stabilized by explicit solvation of two further NMF molecules. This cluster reflects the known hydrogen bond network preferences of neat NMF.
Quantum cluster equilibrium model of N-methylformamide-water binary mixtures.
von Domaros, Michael; Jähnigen, Sascha; Friedrich, Joachim; Kirchner, Barbara
2016-02-14
The established quantum cluster equilibrium (QCE) approach is refined and applied to N-methylformamide (NMF) and its aqueous solution. The QCE method is split into two iterative cycles: one which converges to the liquid phase solution of the QCE equations and another which yields the gas phase. By comparing Gibbs energies, the thermodynamically stable phase at a given temperature and pressure is then chosen. The new methodology avoids metastable solutions and allows a different treatment of the mean-field interactions within the gas and liquid phases. These changes are of crucial importance for the treatment of binary mixtures. For the first time in a QCE study, the cis-trans-isomerism of a species (NMF) is explicitly considered. Cluster geometries and frequencies are calculated using density functional theory (DFT) and complementary coupled cluster single point energies are used to benchmark the DFT results. Independent of the selected quantum-chemical method, a large set of clusters is required for an accurate thermodynamic description of the binary mixture. The liquid phase of neat NMF is found to be dominated by the cyclic trans-NMF pentamer, which can be interpreted as a linear trimer that is stabilized by explicit solvation of two further NMF molecules. This cluster reflects the known hydrogen bond network preferences of neat NMF. PMID:26874486
Molecular Limits to the Quantum Confinement Model in Diamond Clusters
Willey, T M; Bostedt, C; van Buuren, T; Dahl, J E; Liu, S E; Carlson, R K; Terminello, L J; Moller, T
2005-04-07
The electronic structure of monodisperse, hydrogen-passivated diamond clusters in the gas phase has been studied with x-ray absorption spectroscopy. The data show that the bulk-related unoccupied states do not exhibit any quantum confinement. Additionally, density of states below the bulk absorption edge appears, consisting of features correlated to CH and CH{sub 2} hydrogen surface termination, resulting in an effective red shift of the lowest unoccupied states. The results contradict the commonly used and very successful quantum confinement model for semiconductors which predicts increasing band edge blue shifts with decreasing particle size. Our findings indicate that in the ultimate size limit for nanocrystals a more molecular description is necessary.
Universal clusters as building blocks of stable quantum matter
NASA Astrophysics Data System (ADS)
Endo, Shimpei; García-García, Antonio M.; Naidon, Pascal
2016-05-01
We present an exploratory study that suggests that Efimov physics, a leading research theme in few-body quantum physics, can also induce stable many-body ground states whose building blocks are universal clusters. We identify a range of parameters in a mass-and-density-imbalanced two-species fermionic mixture for which the ground state is a gas of Efimov-related universal trimers. An explicit calculation of the trimer-trimer interaction reveals that the trimer phase is an SU(3) Fermi liquid stable against recombination losses. We propose to experimentally observe this phase in a fermionic 53Cr-6Li mixture.
NASA Astrophysics Data System (ADS)
Warren, Gary Lee, Jr.
2005-11-01
Quantum Monte Carlo (QMC) methods are a class of powerful computer simulation techniques for solving the many-body Schrodinger equation. These techniques deliver essentially exact results and boast favorable computational scaling with system size. Calculations provide a full quantum mechanical treatment and may be carried to arbitrary precision. These characteristics make QMC a promising choice for the investigation of doped helium clusters, where quantum effects are substantial. Stochastic in nature, QMC methods are susceptible to statistical bias and error, which must be carefully controlled. Moreover, the relationship between the finite sampling error and the statistical uncertainty in observables has never been systematically investigated. Estimates of arbitrary observables are often substandard and can be plagued by statistical uncertainties an order of magnitude or greater than those for corresponding estimates of the energy. In this work, we present an analysis of how finite populations, importance sampling, and dimensionality affect the statistical uncertainties in QMC estimates of arbitrary observables. We find that the uncertainty depends exponentially on the dimensionality of the system, independent of the observable or nature of the system. This provides insight into the minimal population sizes and importance sampling requirements necessary to obtain useful QMC estimates of properties in high-dimensional systems. With this understanding, we develop new, more robust energy optimization procedures for cluster wavefunctions. We also implement a high quality eight parameter ansatz for the investigation of both pure and doped helium cluster systems. Compared to exact DMC results, the optimized wavefunctions recover over 90% of the total energy for clusters of size n ≤ 20. Finally, we apply this knowledge directly to the study of the solvation behavior of neutral calcium and magnesium impurities in helium nanodroplets. Diffusion Monte Carlo calculations
Smarter clustering methods for SNP genotype calling
Lin, Yan; Tseng, George C.; Cheong, Soo Yeon; Bean, Lora J. H.; Sherman, Stephanie L.; Feingold, Eleanor
2008-01-01
Motivation: Most genotyping technologies for single nucleotide polymorphism (SNP) markers use standard clustering methods to ‘call’ the SNP genotypes. These methods are not always optimal in distinguishing the genotype clusters of a SNP because they do not take advantage of specific features of the genotype calling problem. In particular, when family data are available, pedigree information is ignored. Furthermore, prior information about the distribution of the measurements for each cluster can be used to choose an appropriate model-based clustering method and can significantly improve the genotype calls. One special genotyping problem that has never been discussed in the literature is that of genotyping of trisomic individuals, such as individuals with Down syndrome. Calling trisomic genotypes is a more complicated problem, and the addition of external information becomes very important. Results: In this article, we discuss the impact of incorporating external information into clustering algorithms to call the genotypes for both disomic and trisomic data. We also propose two new methods to call genotypes using family data. One is a modification of the K-means method and uses the pedigree information by updating all members of a family together. The other is a likelihood-based method that combines the Gaussian or beta-mixture model with pedigree information. We compare the performance of these two methods and some other existing methods using simulation studies. We also compare the performance of these methods on a real dataset generated by the Illumina platform (www.illumina.com). Availability: The R code for the family-based genotype calling methods (SNPCaller) is available to be downloaded from the following website: http://watson.hgen.pitt.edu/register. Contact: liny@upmc.edu Supplementary information: Supplementary data are available at Bioinformatics online. PMID:18826959
Non-linear optical properties of gold quantum clusters. The smaller the better.
Russier-Antoine, Isabelle; Bertorelle, Franck; Vojkovic, Marin; Rayane, Driss; Salmon, Estelle; Jonin, Christian; Dugourd, Philippe; Antoine, Rodolphe; Brevet, Pierre-François
2014-11-21
By developing a new method for synthesizing atomically monodisperse Au15 nanoclusters stabilized with glutathione molecules and using the current state-of-the-art methods for synthesizing monodisperse protected Au25 nanoclusters, we investigated their nonlinear optical (NLO) properties after two-photon absorption. The two-photon emission spectra and the first hyperpolarizabilities of these particles were obtained using, in particular, a hyper-Rayleigh scattering technique. The influence on NLO of the excitation wavelength, the size as well as the nature of the ligands is also explored and discussed. Au15, the smallest stable thiolated gold nanocluster, presents remarkable nonlinear properties with respect to two-photon processes. The two-photon absorption cross-section at 780 nm for Au15 is ∼65,700 GM. This experimental cross-section value points to a quantum yield for two-photon emission of about 3 × 10(-7) at 475 nm for Au15. The first hyperpolarizability β for Au15 clusters (509 × 10(-30) esu), as compared to Au25 clusters (128 × 10(-30) esu), is larger considering the difference in the number of gold atoms. Also, 10(30) β per atom values reported for Au15 and Au25 clusters are more than two orders of magnitude larger than the values reported for Au NPs in the size range 10-50 nm, outlining the quantum cluster regime. PMID:25268982
Using Dynamic Quantum Clustering to Analyze Hierarchically Heterogeneous Samples on the Nanoscale
Hume, Allison; /Princeton U. /SLAC
2012-09-07
Dynamic Quantum Clustering (DQC) is an unsupervised, high visual data mining technique. DQC was tested as an analysis method for X-ray Absorption Near Edge Structure (XANES) data from the Transmission X-ray Microscopy (TXM) group. The TXM group images hierarchically heterogeneous materials with nanoscale resolution and large field of view. XANES data consists of energy spectra for each pixel of an image. It was determined that DQC successfully identifies structure in data of this type without prior knowledge of the components in the sample. Clusters and sub-clusters clearly reflected features of the spectra that identified chemical component, chemical environment, and density in the image. DQC can also be used in conjunction with the established data analysis technique, which does require knowledge of components present.
NASA Astrophysics Data System (ADS)
Kontkanen, Jenni; Olenius, Tinja; Lehtipalo, Katrianne; Vehkamäki, Hanna; Kulmala, Markku; Lehtinen, Kari E. J.
2016-05-01
We simulated the time evolution of atmospheric cluster concentrations in a one-component system where not only do clusters grow by condensation of monomers, but cluster-cluster collisions also significantly contribute to the growth of the clusters. Our aim was to investigate the consistency of the growth rates of sub-3 nm clusters determined with different methods and the validity of the common approach to use them to estimate particle formation rates. We compared the growth rate corresponding to particle fluxes (FGR), the growth rate derived from the appearance times of clusters (AGR), and the growth rate calculated based on irreversible vapor condensation (CGR). We found that the relation between the different growth rates depends strongly on the external conditions and the properties of the model substance. The difference between the different growth rates was typically highest at the smallest, sub-2 nm sizes. FGR was generally lower than AGR and CGR; at the smallest sizes the difference was often very large, while at sizes larger than 2 nm the growth rates were closer to each other. AGR and CGR were in most cases close to each other at all sizes. The difference between the growth rates was generally lower in conditions where cluster concentrations were high, and evaporation and other losses were thus less significant. Furthermore, our results show that the conventional method used to determine particle formation rates from growth rates may give estimates far from the true values. Thus, care must be taken not only in how the growth rate is determined but also in how it is applied.
Permanent excimer superstructures by supramolecular networking of metal quantum clusters.
Santiago-Gonzalez, Beatriz; Monguzzi, Angelo; Azpiroz, Jon Mikel; Prato, Mirko; Erratico, Silvia; Campione, Marcello; Lorenzi, Roberto; Pedrini, Jacopo; Santambrogio, Carlo; Torrente, Yvan; De Angelis, Filippo; Meinardi, Francesco; Brovelli, Sergio
2016-08-01
Excimers are evanescent quasi-particles that typically form during collisional intermolecular interactions and exist exclusively for their excited-state lifetime. We exploited the distinctive structure of metal quantum clusters to fabricate permanent excimer-like colloidal superstructures made of ground-state noninteracting gold cores, held together by a network of hydrogen bonds between their capping ligands. This previously unknown aggregation state of matter, studied through spectroscopic experiments and ab initio calculations, conveys the photophysics of excimers into stable nanoparticles, which overcome the intrinsic limitation of excimers in single-particle applications-that is, their nearly zero formation probability in ultra-diluted solutions. In vitro experiments demonstrate the suitability of the superstructures as nonresonant intracellular probes and further reveal their ability to scavenge reactive oxygen species, which enhances their potential as anticytotoxic agents for biomedical applications. PMID:27493181
Permanent excimer superstructures by supramolecular networking of metal quantum clusters
NASA Astrophysics Data System (ADS)
Santiago-Gonzalez, Beatriz; Monguzzi, Angelo; Azpiroz, Jon Mikel; Prato, Mirko; Erratico, Silvia; Campione, Marcello; Lorenzi, Roberto; Pedrini, Jacopo; Santambrogio, Carlo; Torrente, Yvan; De Angelis, Filippo; Meinardi, Francesco; Brovelli, Sergio
2016-08-01
Excimers are evanescent quasi-particles that typically form during collisional intermolecular interactions and exist exclusively for their excited-state lifetime. We exploited the distinctive structure of metal quantum clusters to fabricate permanent excimer-like colloidal superstructures made of ground-state noninteracting gold cores, held together by a network of hydrogen bonds between their capping ligands. This previously unknown aggregation state of matter, studied through spectroscopic experiments and ab initio calculations, conveys the photophysics of excimers into stable nanoparticles, which overcome the intrinsic limitation of excimers in single-particle applications—that is, their nearly zero formation probability in ultra-diluted solutions. In vitro experiments demonstrate the suitability of the superstructures as nonresonant intracellular probes and further reveal their ability to scavenge reactive oxygen species, which enhances their potential as anticytotoxic agents for biomedical applications.
Quantum transport through Ga2As2 cluster
NASA Astrophysics Data System (ADS)
Liu, Fu-Ti; Cheng, Yan; Yang, Fu-Bin; Chen, Xiang-Rong
2014-06-01
The electronic transport properties of Ga2As2 cluster, which is sandwiched between two semiinfinite Au (1 0 0)-3 × 3 pyramical-shaped electrodes with the Ga-Ga axis of the cluster parallel to the transport direction and the As-As axis of the cluster parallel to the transport direction, respectively, is investigated with a combination of density functional theory and the non-equilibrium Green's function method. We have simulated the nanoscale junctions breaking process and found that the conductance of cluster decreases then increases when the contact is pulled apart in two configurations. We analyzed the difference of conductance from transmission spectra and projected density of states, and calculated the I-V characteristics of devices in this two configurations when dz = 2.0 Å. The I-V curves display a linear characteristics in the voltage range of 0 ˜ 2.2 V. The negative differential resistance appears within a small range of voltage in the junctions with As-As axis of the cluster parallel to the transport direction when bias is larger than 2.2 V.
Quantum speedup of Monte Carlo methods
Montanaro, Ashley
2015-01-01
Monte Carlo methods use random sampling to estimate numerical quantities which are hard to compute deterministically. One important example is the use in statistical physics of rapidly mixing Markov chains to approximately compute partition functions. In this work, we describe a quantum algorithm which can accelerate Monte Carlo methods in a very general setting. The algorithm estimates the expected output value of an arbitrary randomized or quantum subroutine with bounded variance, achieving a near-quadratic speedup over the best possible classical algorithm. Combining the algorithm with the use of quantum walks gives a quantum speedup of the fastest known classical algorithms with rigorous performance bounds for computing partition functions, which use multiple-stage Markov chain Monte Carlo techniques. The quantum algorithm can also be used to estimate the total variation distance between probability distributions efficiently. PMID:26528079
A Survey of Quantum Lyapunov Control Methods
2013-01-01
The condition of a quantum Lyapunov-based control which can be well used in a closed quantum system is that the method can make the system convergent but not just stable. In the convergence study of the quantum Lyapunov control, two situations are classified: nondegenerate cases and degenerate cases. For these two situations, respectively, in this paper the target state is divided into four categories: the eigenstate, the mixed state which commutes with the internal Hamiltonian, the superposition state, and the mixed state which does not commute with the internal Hamiltonian. For these four categories, the quantum Lyapunov control methods for the closed quantum systems are summarized and analyzed. Particularly, the convergence of the control system to the different target states is reviewed, and how to make the convergence conditions be satisfied is summarized and analyzed. PMID:23766732
A new source for quantum optics with biomolecules and biomolecular clusters
NASA Astrophysics Data System (ADS)
Marksteiner, Markus; Haslinger, Philipp; Ulbricht, Hendrik; Arndt, Markus
2008-03-01
We present recent progress towards matter wave experiments with amino acids, polypeptides and large biomolecular clusters. All successful experiments on macromolecule interferometry so far, with fullerenes, fullerene derivates and large perfluoroalkyl-functionalized azobenzenes used effusive beam sources. The combination of Stark deflectometry with quantum interferometry also allowed us to create a new device for precisely measuring electric susceptibilities of large molecules in the gas phase. In order to apply quantum interference to molecules of biological interest, we have now implemented a pulsed laser desorption source. The combination of UV laser desorption into an intense noble gas jet and single-photon ionization by a VUV excimer laser (157nm) allows us to observe intense neutral jets of amino acids (e.g. Tryptophan), nucleotides (e.g. Guanin) and polypeptides ranging from tri-peptides to Gramicidin. Remarkably, we also found a new method for producing large neutral amino acid clusters, such as for instance Trp30, with masses exceeding 6000 amu: the addition of alkaline Earth salts in the desorption process leads to the inclusion of at least one metal atom per complex and is sufficient to catalyze the cluster formation process.
Quantum transport in randomly diluted quantum percolation clusters in two dimensions
NASA Astrophysics Data System (ADS)
Cuansing, Eduardo; Nakanishi, Hisao
2008-02-01
We study the hopping transport of a quantum particle through finite, randomly diluted percolation clusters in two dimensions. We investigate how the transmission coefficient T behaves as a function of the energy E of the particle, the occupation concentration p of the disordered cluster, the size of the underlying lattice, and the type of connection chosen between the cluster and the input and output leads. We investigate both the point-to-point contacts and the busbar type of connection. For highly diluted clusters we find the behavior of the transmission to be independent of the type of connection. As the amount of dilution is decreased we find sharp variations in transmission. These variations are the remnants of the resonances at the ordered, zero-dilution, limit. For particles with energies within 0.25≤E≤1.75 (relative to the hopping integral) and with underlying square lattices of size 20×20, the configurations begin transmitting near pα=0.60 with T against p curves following a common pattern as the amount of dilution is decreased. Near pβ=0.90 this pattern is broken and the transmission begins to vary with the energy. In the asymptotic limit of very large clusters we find the systems to be totally reflecting in almost all cases. A few clear exceptions we find are when the amount of dilution is very low, when the particle has energy close to a resonance value at the ordered limit, and when the particle has energy at the middle of the band. These three cases, however, may not exhaust all possible exceptions.
Quantum algorithms and the finite element method
NASA Astrophysics Data System (ADS)
Montanaro, Ashley; Pallister, Sam
2016-03-01
The finite element method is used to approximately solve boundary value problems for differential equations. The method discretizes the parameter space and finds an approximate solution by solving a large system of linear equations. Here we investigate the extent to which the finite element method can be accelerated using an efficient quantum algorithm for solving linear equations. We consider the representative general question of approximately computing a linear functional of the solution to a boundary value problem and compare the quantum algorithm's theoretical performance with that of a standard classical algorithm—the conjugate gradient method. Prior work claimed that the quantum algorithm could be exponentially faster but did not determine the overall classical and quantum run times required to achieve a predetermined solution accuracy. Taking this into account, we find that the quantum algorithm can achieve a polynomial speedup, the extent of which grows with the dimension of the partial differential equation. In addition, we give evidence that no improvement of the quantum algorithm can lead to a superpolynomial speedup when the dimension is fixed and the solution satisfies certain smoothness properties.
Quantum vibrational dynamics of the Ar2ICl cluster
NASA Astrophysics Data System (ADS)
Valdés, Álvaro; Prosmiti, Rita
2016-03-01
Quantum mechanical multiconfiguration time-dependent Hartree (MCTDH) calculations are presented for the Ar2ICl cluster. The Hamiltonian operator is expressed in satellite coordinates, with its potential term being represented as a sum of the three-body ArICl ab initio parameterized interactions plus the Ar-Ar ones. The potential surface shows different type of low-lying minima (global and local), that influence the vibrational dynamics of the system. The vibrational ground state properties and specific vibrationally excited states are obtained from improved relaxation MCTDH calculations employing a large number of basis set functions, especially for the angular part, to achieve convergence. By analyzing the spatial density distributions of the vibrational states we are able to characterize the corresponding states to different isomers, such as tetrahedral, linear, bending type ones. The binding energy of each isomer is also computed, and they contribute to evaluate their relative stability, as well as the importance of the underlying multiple minima of the potential surface.
Quantum correlated cluster mean-field theory applied to the transverse Ising model
NASA Astrophysics Data System (ADS)
Zimmer, F. M.; Schmidt, M.; Maziero, Jonas
2016-06-01
Mean-field theory (MFT) is one of the main available tools for analytical calculations entailed in investigations regarding many-body systems. Recently, there has been a surge of interest in ameliorating this kind of method, mainly with the aim of incorporating geometric and correlation properties of these systems. The correlated cluster MFT (CCMFT) is an improvement that succeeded quite well in doing that for classical spin systems. Nevertheless, even the CCMFT presents some deficiencies when applied to quantum systems. In this article, we address this issue by proposing the quantum CCMFT (QCCMFT), which, in contrast to its former approach, uses general quantum states in its self-consistent mean-field equations. We apply the introduced QCCMFT to the transverse Ising model in honeycomb, square, and simple cubic lattices and obtain fairly good results both for the Curie temperature of thermal phase transition and for the critical field of quantum phase transition. Actually, our results match those obtained via exact solutions, series expansions or Monte Carlo simulations.
Tame, M. S.; Kim, M. S.
2010-09-15
We show that fundamental versions of the Deutsch-Jozsa and Bernstein-Vazirani quantum algorithms can be performed using a small entangled cluster state resource of only six qubits. We then investigate the minimal resource states needed to demonstrate general n-qubit versions and a scalable method to produce them. For this purpose, we propose a versatile photonic on-chip setup.
Phase space theory of evaporation in neon clusters: the role of quantum effects.
Calvo, F; Parneix, P
2009-12-31
Unimolecular evaporation of neon clusters containing between 14 and 148 atoms is theoretically investigated in the framework of phase space theory. Quantum effects are incorporated in the vibrational densities of states, which include both zero-point and anharmonic contributions, and in the possible tunneling through the centrifugal barrier. The evaporation rates, kinetic energy released, and product angular momentum are calculated as a function of excess energy or temperature in the parent cluster and compared to the classical results. Quantum fluctuations are found to generally increase both the kinetic energy released and the angular momentum of the product, but the effects on the rate constants depend nontrivially on the excess energy. These results are interpreted as due to the very few vibrational states available in the product cluster when described quantum mechanically. Because delocalization also leads to much narrower thermal energy distributions, the variations of evaporation observables as a function of canonical temperature appear much less marked than in the microcanonical ensemble. While quantum effects tend to smooth the caloric curve in the product cluster, the melting phase change clearly keeps a signature on these observables. The microcanonical temperature extracted from fitting the kinetic energy released distribution using an improved Arrhenius form further suggests a backbending in the quantum Ne(13) cluster that is absent in the classical system. Finally, in contrast to delocalization effects, quantum tunneling through the centrifugal barrier does not play any appreciable role on the evaporation kinetics of these rather heavy clusters. PMID:20028160
Quantum Teleportation of A Four-qubit State by Using Six-qubit Cluster State
NASA Astrophysics Data System (ADS)
Li, Yuan-hua; Sang, Ming-huang; Wang, Xian-ping; Nie, Yi-you
2016-08-01
We propose a scheme for perfect quantum teleportation of a special form of four-qubit state by using a six-qubit cluster state as quantum channel. In our scheme, the sender only needs six-qubit von-Neumann projective measurements, and the receiver can reconstruct the original four-qubit state by applying the appropriate unitary operation.
Quantum Teleportation of A Four-qubit State by Using Six-qubit Cluster State
NASA Astrophysics Data System (ADS)
Li, Yuan-hua; Sang, Ming-huang; Wang, Xian-ping; Nie, Yi-you
2016-03-01
We propose a scheme for perfect quantum teleportation of a special form of four-qubit state by using a six-qubit cluster state as quantum channel. In our scheme, the sender only needs six-qubit von-Neumann projective measurements, and the receiver can reconstruct the original four-qubit state by applying the appropriate unitary operation.
Thermodynamics and equilibrium structure of Ne38 cluster: quantum mechanics versus classical.
Predescu, Cristian; Frantsuzov, Pavel A; Mandelshtam, Vladimir A
2005-04-15
The equilibrium properties of classical Lennard-Jones (LJ38) versus quantum Ne38 Lennard-Jones clusters are investigated. The quantum simulations use both the path-integral Monte Carlo (PIMC) and the recently developed variational-Gaussian wave packet Monte Carlo (VGW-MC) methods. The PIMC and the classical MC simulations are implemented in the parallel tempering framework. The classical heat capacity Cv(T) curve agrees well with that of Neirotti et al. [J. Chem. Phys. 112, 10340 (2000)], although a much larger confining sphere is used in the present work. The classical Cv(T) shows a peak at about 6 K, interpreted as a solid-liquid transition, and a shoulder at approximately 4 K, attributed to a solid-solid transition involving structures from the global octahedral (Oh) minimum and the main icosahedral (C5v) minimum. The VGW method is used to locate and characterize the low energy states of Ne38, which are then further refined by PIMC calculations. Unlike the classical case, the ground state of Ne38 is a liquidlike structure. Among the several liquidlike states with energies below the two symmetric states (Oh and C5v), the lowest two exhibit strong delocalization over basins associated with at least two classical local minima. Because the symmetric structures do not play an essential role in the thermodynamics of Ne38, the quantum heat capacity is a featureless curve indicative of the absence of any structural transformations. Good agreement between the two methods, VGW and PIMC, is obtained. The present results are also consistent with the predictions by Calvo et al. [J. Chem. Phys. 114, 7312 (2001)] based on the quantum superposition method within the harmonic approximation. However, because of its approximate nature, the latter method leads to an incorrect assignment of the Ne38 ground state as well as to a significant underestimation of the heat capacity. PMID:15945633
A comparison of clustering methods for biogeography with fossil datasets
2016-01-01
Cluster analysis is one of the most commonly used methods in palaeoecological studies, particularly in studies investigating biogeographic patterns. Although a number of different clustering methods are widely used, the approach and underlying assumptions of many of these methods are quite different. For example, methods may be hierarchical or non-hierarchical in their approaches, and may use Euclidean distance or non-Euclidean indices to cluster the data. In order to assess the effectiveness of the different clustering methods as compared to one another, a simulation was designed that could assess each method over a range of both cluster distinctiveness and sampling intensity. Additionally, a non-hierarchical, non-Euclidean, iterative clustering method implemented in the R Statistical Language is described. This method, Non-Euclidean Relational Clustering (NERC), creates distinct clusters by dividing the data set in order to maximize the average similarity within each cluster, identifying clusters in which each data point is on average more similar to those within its own group than to those in any other group. While all the methods performed well with clearly differentiated and well-sampled datasets, when data are less than ideal the linkage methods perform poorly compared to non-Euclidean based k-means and the NERC method. Based on this analysis, Unweighted Pair Group Method with Arithmetic Mean and neighbor joining methods are less reliable with incomplete datasets like those found in palaeobiological analyses, and the k-means and NERC methods should be used in their place. PMID:26966658
A Novel Quantum Blind Signature Scheme with Four-Particle Cluster States
NASA Astrophysics Data System (ADS)
Fan, Ling
2016-03-01
In an arbitrated quantum signature scheme, the signer signs the message and the receiver verifies the signature's validity with the assistance of the arbitrator. We present an arbitrated quantum blind signature scheme by measuring four-particle cluster states and coding. By using the special relationship of four-particle cluster states, we cannot only support the security of quantum signature, but also guarantee the anonymity of the message owner. It has a wide application to E-payment system, E-government, E-business, and etc.
Clustered quantum dots in single GaN islands formed at threading dislocations
NASA Astrophysics Data System (ADS)
Schmidt, Gordon; Veit, Peter; Berger, Christoph; Bertram, Frank; Dadgar, Armin; Strittmatter, André; Christen, Jürgen
2016-05-01
We give direct evidence of distinct quantum dot states clustered but also spatially separated in single GaN islands. Resulting from GaN layer growth on top of AlN, the islands are predominantly formed in close vicinity to threading dislocation bundles. Detailed analysis of the inner optical and structural properties, performed by nanoscale cathodoluminescence, reveals various sharp quantum dot emission lines from different regions in an otherwise continuous island. Thickness fluctuations found within these islands are made responsible for the clustering of quantum dot states.
Two Ways of Robust Quantum Dialogue by Using Four-Qubit Cluster State
NASA Astrophysics Data System (ADS)
Wang, Rui-jin; Li, Dong-fen; Liu, Yao; Qin, Zhi-guang; Baagyere, Edward
2016-04-01
In this paper, we present a scheme for quantum dialogue by using a four-qubit cluster state as quantum channel.The scheme has two cases: Case 1, Sender Alice and receiver Bob share information using an orderly sequence of entangled state as quantum channel which was prepared by Alice. This case is achieved as follows: The two sides agreed to encode quantum state information, then Alice perform a bell state measurement for quantum information which has been encoded. This will convey the information to Bob, then Bob measuring his own qubits, through the analysis of the measurement results of Alice and Bob, Bob can obtain quantum information. For case 2, four-qubit cluster state and quantum state information is transmitted to form a total quantum system. In the Case 2 scenario, Alice and Bob perform bell state measurements for part of the qubits, and tell the measurement result to each other through the classical channel. Finally, according to the measurement result, Alice and Bob operate an appropriate unitary transformation, as a result, Alice's qubit will be renewed upon Bob's measurements, and also, Bob's qubit will be renewed upon Alice's measurements. Thus, a bidirectional quantum dialogue is achieved. After analysis, this scheme has high security by taking certain eavesdropping attacks into account. There is therefore a certain reference value to the realization of quantum dialogue.
NASA Technical Reports Server (NTRS)
Kikuchi, Hideaki; Kalia, Rajiv; Nakano, Aiichiro; Vashishta, Priya; Iyetomi, Hiroshi; Ogata, Shuji; Kouno, Takahisa; Shimojo, Fuyuki; Tsuruta, Kanji; Saini, Subhash; Biegel, Bryan (Technical Monitor)
2002-01-01
A multidisciplinary, collaborative simulation has been performed on a Grid of geographically distributed PC clusters. The multiscale simulation approach seamlessly combines i) atomistic simulation backed on the molecular dynamics (MD) method and ii) quantum mechanical (QM) calculation based on the density functional theory (DFT), so that accurate but less scalable computations are performed only where they are needed. The multiscale MD/QM simulation code has been Grid-enabled using i) a modular, additive hybridization scheme, ii) multiple QM clustering, and iii) computation/communication overlapping. The Gridified MD/QM simulation code has been used to study environmental effects of water molecules on fracture in silicon. A preliminary run of the code has achieved a parallel efficiency of 94% on 25 PCs distributed over 3 PC clusters in the US and Japan, and a larger test involving 154 processors on 5 distributed PC clusters is in progress.
Five-wave-packet quantum error correction based on continuous-variable cluster entanglement
NASA Astrophysics Data System (ADS)
Hao, Shuhong; Su, Xiaolong; Tian, Caixing; Xie, Changde; Peng, Kunchi
2015-10-01
Quantum error correction protects the quantum state against noise and decoherence in quantum communication and quantum computation, which enables one to perform fault-torrent quantum information processing. We experimentally demonstrate a quantum error correction scheme with a five-wave-packet code against a single stochastic error, the original theoretical model of which was firstly proposed by S. L. Braunstein and T. A. Walker. Five submodes of a continuous variable cluster entangled state of light are used for five encoding channels. Especially, in our encoding scheme the information of the input state is only distributed on three of the five channels and thus any error appearing in the remained two channels never affects the output state, i.e. the output quantum state is immune from the error in the two channels. The stochastic error on a single channel is corrected for both vacuum and squeezed input states and the achieved fidelities of the output states are beyond the corresponding classical limit.
Discrete range clustering using Monte Carlo methods
NASA Technical Reports Server (NTRS)
Chatterji, G. B.; Sridhar, B.
1993-01-01
For automatic obstacle avoidance guidance during rotorcraft low altitude flight, a reliable model of the nearby environment is needed. Such a model may be constructed by applying surface fitting techniques to the dense range map obtained by active sensing using radars. However, for covertness, passive sensing techniques using electro-optic sensors are desirable. As opposed to the dense range map obtained via active sensing, passive sensing algorithms produce reliable range at sparse locations, and therefore, surface fitting techniques to fill the gaps in the range measurement are not directly applicable. Both for automatic guidance and as a display for aiding the pilot, these discrete ranges need to be grouped into sets which correspond to objects in the nearby environment. The focus of this paper is on using Monte Carlo methods for clustering range points into meaningful groups. One of the aims of the paper is to explore whether simulated annealing methods offer significant advantage over the basic Monte Carlo method for this class of problems. We compare three different approaches and present application results of these algorithms to a laboratory image sequence and a helicopter flight sequence.
Novel systems and methods for quantum communication, quantum computation, and quantum simulation
NASA Astrophysics Data System (ADS)
Gorshkov, Alexey Vyacheslavovich
Precise control over quantum systems can enable the realization of fascinating applications such as powerful computers, secure communication devices, and simulators that can elucidate the physics of complex condensed matter systems. However, the fragility of quantum effects makes it very difficult to harness the power of quantum mechanics. In this thesis, we present novel systems and tools for gaining fundamental insights into the complex quantum world and for bringing practical applications of quantum mechanics closer to reality. We first optimize and show equivalence between a wide range of techniques for storage of photons in atomic ensembles. We describe experiments demonstrating the potential of our optimization algorithms for quantum communication and computation applications. Next, we combine the technique of photon storage with strong atom-atom interactions to propose a robust protocol for implementing the two-qubit photonic phase gate, which is an important ingredient in many quantum computation and communication tasks. In contrast to photon storage, many quantum computation and simulation applications require individual addressing of closely-spaced atoms, ions, quantum dots, or solid state defects. To meet this requirement, we propose a method for coherent optical far-field manipulation of quantum systems with a resolution that is not limited by the wavelength of radiation. While alkali atoms are currently the system of choice for photon storage and many other applications, we develop new methods for quantum information processing and quantum simulation with ultracold alkaline-earth atoms in optical lattices. We show how multiple qubits can be encoded in individual alkaline-earth atoms and harnessed for quantum computing and precision measurements applications. We also demonstrate that alkaline-earth atoms can be used to simulate highly symmetric systems exhibiting spin-orbital interactions and capable of providing valuable insights into strongly
Projection methods for quantum channel construction
NASA Astrophysics Data System (ADS)
Drusvyatskiy, Dmitriy; Li, Chi-Kwong; Pelejo, Diane Christine; Voronin, Yuen-Lam; Wolkowicz, Henry
2015-08-01
We consider the problem of constructing quantum channels, if they exist, that transform a given set of quantum states to another such set . In other words, we must find a completely positive linear map, if it exists, that maps a given set of density matrices to another given set of density matrices, possibly of different dimension. Using the theory of completely positive linear maps, one can formulate the problem as an instance of a positive semidefinite feasibility problem with highly structured constraints. The nature of the constraints makes projection-based algorithms very appealing when the number of variables is huge and standard interior-point methods for semidefinite programming are not applicable. We provide empirical evidence to this effect. We moreover present heuristics for finding both high-rank and low-rank solutions. Our experiments are based on the method of alternating projections and the Douglas-Rachford reflection method.
A General Method of Selecting Quantum Channel for Bidirectional Quantum Teleportation
NASA Astrophysics Data System (ADS)
Fu, Hong-Zi; Tian, Xiu-Lao; Hu, Yang
2014-06-01
Based on tensor representation and Bell basis measurement in bidirectional quantum teleportation, a criterion that can be used to judge whether a four-qubit quantum state can be regarded as quantum channel or not in bidirectional teleportation is suggested and a theoretical scheme of bidirectional teleportation via four-qubit state as the quantum channel is proposed. In accordance with this criterion we give a general method of selecting quantum channel in bidirectional teleportation, which is determined by the channel parameter matrix R in the Bell basis measurement. This general method provide a theoretical basis for quantum channel selection in bidirectional quantum teleportation experiments.
Coronene molecules in helium clusters: Quantum and classical studies of energies and configurations
Rodríguez-Cantano, Rocío; Pérez de Tudela, Ricardo; Bartolomei, Massimiliano; Hernández, Marta I.; Campos-Martínez, José; González-Lezana, Tomás Villarreal, Pablo; Hernández-Rojas, Javier; Bretón, José
2015-12-14
Coronene-doped helium clusters have been studied by means of classical and quantum mechanical (QM) methods using a recently developed He–C{sub 24}H{sub 12} global potential based on the use of optimized atom-bond improved Lennard-Jones functions. Equilibrium energies and geometries at global and local minima for systems with up to 69 He atoms were calculated by means of an evolutive algorithm and a basin-hopping approach and compared with results from path integral Monte Carlo (PIMC) calculations at 2 K. A detailed analysis performed for the smallest sizes shows that the precise localization of the He atoms forming the first solvation layer over the molecular substrate is affected by differences between relative potential minima. The comparison of the PIMC results with the predictions from the classical approaches and with diffusion Monte Carlo results allows to examine the importance of both the QM and thermal effects.
Coronene molecules in helium clusters: Quantum and classical studies of energies and configurations.
Rodríguez-Cantano, Rocío; Pérez de Tudela, Ricardo; Bartolomei, Massimiliano; Hernández, Marta I; Campos-Martínez, José; González-Lezana, Tomás; Villarreal, Pablo; Hernández-Rojas, Javier; Bretón, José
2015-12-14
Coronene-doped helium clusters have been studied by means of classical and quantum mechanical (QM) methods using a recently developed He-C24H12 global potential based on the use of optimized atom-bond improved Lennard-Jones functions. Equilibrium energies and geometries at global and local minima for systems with up to 69 He atoms were calculated by means of an evolutive algorithm and a basin-hopping approach and compared with results from path integral Monte Carlo (PIMC) calculations at 2 K. A detailed analysis performed for the smallest sizes shows that the precise localization of the He atoms forming the first solvation layer over the molecular substrate is affected by differences between relative potential minima. The comparison of the PIMC results with the predictions from the classical approaches and with diffusion Monte Carlo results allows to examine the importance of both the QM and thermal effects. PMID:26671374
Quantum Monte Carlo study of charged transition-metal organometallic cluster systems
NASA Astrophysics Data System (ADS)
Tokar, Kamil; Derian, Rene; Stich, Ivan
2015-03-01
Using accurate fixed-node quantum Monte Carlo (QMC) methods we study 1D clusters formed by transition metal atoms separated by benzene molecules (TMBz), both positively and negatively charged. TMBz are among the most important π-bonded organometallics, which, however, often require charged states for experimental studies. We have performed a systematic study of ground-sate spin multiplets, ionization potentials, electron affinities, and dissociation energies of vanadium-benzene cationic and anionic half- and full-sandwiches. By comparison of QMC and DFT results, we find a very strong impact of electronic correlation on properties of these systems, such as dissociation energies, where ~1 eV energy corrections are found. In particular, the anions are unstable at the DFT level and are stabilized only at the QMC level after sophisticated optimization of the trial wavefunction. Supported by APVV-0207-11 and VEGA (2/0007/12) projects.
Hall effect in quantum critical charge-cluster glass
NASA Astrophysics Data System (ADS)
Wu, Jie; Bollinger, Anthony T.; Sun, Yujie
2016-04-01
Upon doping, cuprates undergo a quantum phase transition from an insulator to a d-wave superconductor. The nature of this transition and of the insulating state is vividly debated. Here, we study the Hall effect in La2-xSrxCuO4 (LSCO) samples doped near the quantum critical point at x ˜ 0.06. Dramatic fluctuations in the Hall resistance appear below TCG ˜ 1.5 K and increase as the sample is cooled down further, signaling quantum critical behavior. We explore the doping dependence of this effect in detail, by studying a combinatorial LSCO library in which the Sr content is varied in extremely fine steps, Δx ˜ 0.00008. We observe that quantum charge fluctuations wash out when superconductivity emerges but can be restored when the latter is suppressed by applying a magnetic field, showing that the two instabilities compete for the ground state.
Hall effect in quantum critical charge-cluster glass.
Wu, Jie; Bollinger, Anthony T; Sun, Yujie; Božović, Ivan
2016-04-19
Upon doping, cuprates undergo a quantum phase transition from an insulator to a d-wave superconductor. The nature of this transition and of the insulating state is vividly debated. Here, we study the Hall effect in La2-xSrxCuO4(LSCO) samples doped near the quantum critical point atx∼ 0.06. Dramatic fluctuations in the Hall resistance appear belowTCG∼ 1.5 K and increase as the sample is cooled down further, signaling quantum critical behavior. We explore the doping dependence of this effect in detail, by studying a combinatorial LSCO library in which the Sr content is varied in extremely fine steps,Δx∼ 0.00008. We observe that quantum charge fluctuations wash out when superconductivity emerges but can be restored when the latter is suppressed by applying a magnetic field, showing that the two instabilities compete for the ground state. PMID:27044081
Visual cluster analysis and pattern recognition template and methods
Osbourn, G.C.; Martinez, R.F.
1999-05-04
A method of clustering using a novel template to define a region of influence is disclosed. Using neighboring approximation methods, computation times can be significantly reduced. The template and method are applicable and improve pattern recognition techniques. 30 figs.
Visual cluster analysis and pattern recognition template and methods
Osbourn, Gordon Cecil; Martinez, Rubel Francisco
1999-01-01
A method of clustering using a novel template to define a region of influence. Using neighboring approximation methods, computation times can be significantly reduced. The template and method are applicable and improve pattern recognition techniques.
Visual cluster analysis and pattern recognition template and methods
Osbourn, G.C.; Martinez, R.F.
1993-12-31
This invention is comprised of a method of clustering using a novel template to define a region of influence. Using neighboring approximation methods, computation times can be significantly reduced. The template and method are applicable and improve pattern recognition techniques.
Quantum cluster algorithm for frustrated Ising models in a transverse field
NASA Astrophysics Data System (ADS)
Biswas, Sounak; Rakala, Geet; Damle, Kedar
2016-06-01
Working within the stochastic series expansion framework, we introduce and characterize a plaquette-based quantum cluster algorithm for quantum Monte Carlo simulations of transverse field Ising models with frustrated Ising exchange interactions. As a demonstration of the capabilities of this algorithm, we show that a relatively small ferromagnetic next-nearest-neighbor coupling drives the transverse field Ising antiferromagnet on the triangular lattice from an antiferromagnetic three-sublattice ordered state at low temperature to a ferrimagnetic three-sublattice ordered state.
Cluster algebra structure on the finite dimensional representations of affine quantum group
NASA Astrophysics Data System (ADS)
Yang, Yan-Min; Ma, Hai-Tao; Lin, Bing-Sheng; Zheng, Zhu-Jun
2015-01-01
In this paper, we prove one case of conjecture given by Hernandez and Leclerc. We give a cluster algebra structure on the Grothendieck ring of a full subcategory of the finite dimensional representations of affine quantum group . As a conclusion, for every exchange relation of cluster algebra, there exists an exact sequence of the full subcategory corresponding to it. Project supported by the National Natural Science Foundation of China (Grant No. 11475178).
Multiple-quantum NMR studies of spin clusters in liquid crystals and zeolites
Pearson, J. . Dept. of Chemistry Lawrence Berkeley Lab., CA )
1991-07-01
This work will describe the use of MQ NMR to study spin clusters in anisotropic materials. A technique known as multiple-quantum spin counting was used to determine average spin cluster sizes liquid crystalline materials and in faujacitic zeolites containing aromatic hydrocarbons. The first half of the thesis will describe MQ NMR and the MQ spin counting technique, and the second half of the thesis will describe the actual experiments and their results.
Bond additivity corrections for quantum chemistry methods
C. F. Melius; M. D. Allendorf
1999-04-01
In the 1980's, the authors developed a bond-additivity correction procedure for quantum chemical calculations called BAC-MP4, which has proven reliable in calculating the thermochemical properties of molecular species, including radicals as well as stable closed-shell species. New Bond Additivity Correction (BAC) methods have been developed for the G2 method, BAC-G2, as well as for a hybrid DFT/MP2 method, BAC-Hybrid. These BAC methods use a new form of BAC corrections, involving atomic, molecular, and bond-wise additive terms. These terms enable one to treat positive and negative ions as well as neutrals. The BAC-G2 method reduces errors in the G2 method due to nearest-neighbor bonds. The parameters within the BAC-G2 method only depend on atom types. Thus the BAC-G2 method can be used to determine the parameters needed by BAC methods involving lower levels of theory, such as BAC-Hybrid and BAC-MP4. The BAC-Hybrid method should scale well for large molecules. The BAC-Hybrid method uses the differences between the DFT and MP2 as an indicator of the method's accuracy, while the BAC-G2 method uses its internal methods (G1 and G2MP2) to provide an indicator of its accuracy. Indications of the average error as well as worst cases are provided for each of the BAC methods.
Robust Clustering Method in the Presence of Scattered Observations.
Notsu, Akifumi; Eguchi, Shinto
2016-06-01
Contamination of scattered observations, which are either featureless or unlike the other observations, frequently degrades the performance of standard methods such as K-means and model-based clustering. In this letter, we propose a robust clustering method in the presence of scattered observations called Gamma-clust. Gamma-clust is based on a robust estimation for cluster centers using gamma-divergence. It provides a proper solution for clustering in which the distributions for clustered data are nonnormal, such as t-distributions with different variance-covariance matrices and degrees of freedom. As demonstrated in a simulation study and data analysis, Gamma-clust is more flexible and provides superior results compared to the robustified K-means and model-based clustering. PMID:26942745
Prediction of Solvent Physical Properties using the Hierarchical Clustering Method
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...
Research on Palmprint Identification Method Based on Quantum Algorithms
Zhang, Zhanzhan
2014-01-01
Quantum image recognition is a technology by using quantum algorithm to process the image information. It can obtain better effect than classical algorithm. In this paper, four different quantum algorithms are used in the three stages of palmprint recognition. First, quantum adaptive median filtering algorithm is presented in palmprint filtering processing. Quantum filtering algorithm can get a better filtering result than classical algorithm through the comparison. Next, quantum Fourier transform (QFT) is used to extract pattern features by only one operation due to quantum parallelism. The proposed algorithm exhibits an exponential speed-up compared with discrete Fourier transform in the feature extraction. Finally, quantum set operations and Grover algorithm are used in palmprint matching. According to the experimental results, quantum algorithm only needs to apply square of N operations to find out the target palmprint, but the traditional method needs N times of calculation. At the same time, the matching accuracy of quantum algorithm is almost 100%. PMID:25105165
A method of enciphering quantum states
NASA Astrophysics Data System (ADS)
Azuma, Hiroo; Ban, Masashi
2001-04-01
In this paper, we propose a method of enciphering quantum states of two-state systems (qubits) for sending them in secrecy without entangled qubits shared by two legitimate users (Alice and Bob). This method has the following two properties. First, even if an eavesdropper (Eve) steals qubits, she can extract information from them with only a certain probability at most. Second, Alice and Bob can confirm that the qubits are transmitted between them correctly by measuring a signature. If Eve measures m qubits one by one from n enciphered qubits and sends alternative ones (the intercept/resend attack), the probability that Alice and Bob do not notice Eve's action is equal to (3/4)m or less. Passwords for decryption and the signature are given by classical binary strings and they are disclosed through a public channel. Enciphering classical information by this method is equivalent to the one-time pad method with distributing a classical key (random binary string) by the BB84 protocol. If Eve takes away qubits, Alice and Bob lose the original quantum information. If we apply our method to a state in iteration, Eve's success probability decreases exponentially. We cannot examine security against the case that Eve makes an attack using entanglement. This remains to be solved in the future.
Testing prediction methods: Earthquake clustering versus the Poisson model
Michael, A.J.
1997-01-01
Testing earthquake prediction methods requires statistical techniques that compare observed success to random chance. One technique is to produce simulated earthquake catalogs and measure the relative success of predicting real and simulated earthquakes. The accuracy of these tests depends on the validity of the statistical model used to simulate the earthquakes. This study tests the effect of clustering in the statistical earthquake model on the results. Three simulation models were used to produce significance levels for a VLF earthquake prediction method. As the degree of simulated clustering increases, the statistical significance drops. Hence, the use of a seismicity model with insufficient clustering can lead to overly optimistic results. A successful method must pass the statistical tests with a model that fully replicates the observed clustering. However, a method can be rejected based on tests with a model that contains insufficient clustering. U.S. copyright. Published in 1997 by the American Geophysical Union.
Hall effect in quantum critical charge-cluster glass
Bozovic, Ivan; Wu, Jie; Bollinger, Anthony T.; Sun, Yujie
2016-04-04
Upon doping, cuprates undergo a quantum phase transition from an insulator to a d-wave superconductor. The nature of this transition and of the insulating state is vividly debated. Here, we study the Hall effect in La2-xSrxCuO4 (LSCO) samples doped near the quantum critical point at x ≈ 0.06. Dramatic fluctuations in the Hall resistance appear below TCG ≈ 1.5 K and increase as the sample is cooled down further, signaling quantum critical behavior. We explore the doping dependence of this effect in detail, by studying a combinatorial LSCO library in which the Sr content is varied in extremely fine steps,more » Δx ≈ 0.00008. Furthermore, we observe that quantum charge fluctuations wash out when superconductivity emerges but can be restored when the latter is suppressed by applying a magnetic field, showing that the two instabilities compete for the ground state.« less
Quantum Teleportation of a Three-qubit State using a Five-qubit Cluster State
NASA Astrophysics Data System (ADS)
Liu, Zhong-min; Zhou, Lin
2014-12-01
Recently Muralidharan and Panigrahi (Phys. Rev. A 78, 062333 2008) had shown that using a five-qubit cluster state as quantum channel, it is possible to teleport an arbitrary single-qubit state and an arbitrary two-qubit state. In this paper, we investigate this channel for the teleportation of a special form of three-qubit state.
On Comparison of Clustering Methods for Pharmacoepidemiological Data.
Feuillet, Fanny; Bellanger, Lise; Hardouin, Jean-Benoit; Victorri-Vigneau, Caroline; Sébille, Véronique
2015-01-01
The high consumption of psychotropic drugs is a public health problem. Rigorous statistical methods are needed to identify consumption characteristics in post-marketing phase. Agglomerative hierarchical clustering (AHC) and latent class analysis (LCA) can both provide clusters of subjects with similar characteristics. The objective of this study was to compare these two methods in pharmacoepidemiology, on several criteria: number of clusters, concordance, interpretation, and stability over time. From a dataset on bromazepam consumption, the two methods present a good concordance. AHC is a very stable method and it provides homogeneous classes. LCA is an inferential approach and seems to allow identifying more accurately extreme deviant behavior. PMID:24905478
Progeny Clustering: A Method to Identify Biological Phenotypes.
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
Luminescent, bimetallic AuAg alloy quantum clusters in protein templates.
Mohanty, Jyoti Sarita; Xavier, P Lourdu; Chaudhari, Kamalesh; Bootharaju, M S; Goswami, N; Pal, S K; Pradeep, T
2012-07-21
We report the synthesis of luminescent AuAg alloy quantum clusters (QCs) in bovine serum albumin (BSA), for the first time, with experimentally determined atomic composition. Mixing of the as-synthesized protein-protected Au and Ag clusters resulted in the formation of alloy AuAg clusters within the BSA. Mass spectrometric analysis of the product of a 1 : 1 molar ratio reaction mixture of Au(QC)@BSA and Ag(QC)@BSA suggested that the alloy clusters could be Au(38-x)Ag(x)@BSA. Further analyses by standard techniques revealed that the alloy cluster core of ∼1.2 nm diameter is composed of nearly zero valent Au and Ag atoms that exhibit distinctly different steady state and time resolved excited state luminescence profiles compared to the parent clusters. Tuning of the alloy composition was achieved by varying the molar ratio of the parent species in the reaction mixture and compositional changes were observed by mass spectrometry. In another approach, mixing of Au(3+) ions with the as-synthesized Ag(QC)@BSA also resulted in the formation of alloy clusters through galvanic exchange reactions. We believe that alloy clusters with the combined properties of the constituents in versatile protein templates would have potential applications in the future. The work presents interesting aspects of the reactivity of the protein-protected clusters. PMID:22684267
Vallone, Giuseppe; Donati, Gaia; Ceccarelli, Raino; Mataloni, Paolo
2010-05-15
Six-qubit cluster states built on the simultaneous entanglement of two photons in three independent degrees of freedom, that is, polarization and a double longitudinal momentum, have been recently demonstrated. We present here the peculiar entanglement properties of the linear cluster state |L-tildeC{sub 6}> related to the three degrees of freedom. This state has been adopted to realize various kinds of controlled not (cnot) gates, obtaining high values of the fidelity of the expected output states for all considered cases. Our results demonstrate that these states may represent a promising approach toward scalable quantum computation in a medium-term time scale. The future perspectives of a hybrid approach to one-way quantum computing based on multiple degrees of freedom and multiphoton cluster states are also discussed in the conclusion of this article.
New method for calculation of nuclear cluster structure of nuclei
Ibishi, A.I.
2005-05-06
In the calculations of the many-nucleon bound states, using the realistic nucleon-nucleon potential, and a three- and four-nucleon potential, the Exact Many-Body Nuclear Cluster Model (EMBNCM) was found to give accurate results, that converege much more rapidly, than those obtained by the Faddeev equation calculations. With the use of realistic nucleon-nucleon potentials, and many-nucleon potentials, containing strong tensor, Majorana, and repulsive core components, the many-body cluster structure of 16O, 27Al, 44Ti, and 48Ti is discussed. In 27Al(p,x)Na reactions we assume that two different nuclear cluster structures of 27Al, gives us two different isotopes of Na: 22Na and 24Na. But the most important result is the existence of two different permutations symmetries of 27Al. Using new method for calculation of nuclear cluster structure of 27Al, we have found two different nuclear cluster structures of 27Al: 24Na+3He and 25Na+d. The internal nuclear cluster wave functions of different nuclear cluster models (nuclear cluster isomers) of the same isotope are not equivalent, if we take into account Many-Body Nuclear Forces, such as 3BF and 4BF. The core clusters of 16O, 27Al, 44Ti, and 48Ti nuclei have a trigonal-pyramide Td, D2d, and C3v symmetry, while exterior clusters in 16O and 27Al[(24Na +3 He)model] nuclei have a trigonal symmetry C2v, and D3h. We have developed a new system of Jacobi coordinates for our EMBNCM model with the symmetry above. The new computer code for determination of direct nuclear cluster reactions has been written in Mathematica 5 programming language. We have found a high level of dependence of the nuclear cluster wave functions from the center of mass and cluster effects.
Quantum Monte Carlo methods for nuclear physics
Carlson, J.; Gandolfi, S.; Pederiva, F.; Pieper, Steven C.; Schiavilla, R.; Schmidt, K. E.; Wiringa, R. B.
2015-09-01
Quantum Monte Carlo methods have proved valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying states, moments, and transitions in light nuclei, and simultaneously predict many properties of light nuclei and neutron matter over a rather wide range of energy and momenta. The nuclear interactions and currents are reviewed along with a description of the continuum quantum Monte Carlo methods used in nuclear physics. These methods are similar to those used in condensed matter and electronic structure but naturally include spin-isospin, tensor, spin-orbit, and three-body interactions. A variety of results are presented, including the low-lying spectra of light nuclei, nuclear form factors, and transition matrix elements. Low-energy scattering techniques, studies of the electroweak response of nuclei relevant in electron and neutrino scattering, and the properties of dense nucleonic matter as found in neutron stars are also described. Furthermore, a coherent picture of nuclear structure and dynamics emerges based upon rather simple but realistic interactions and currents.
Quantum Monte Carlo methods for nuclear physics
Carlson, J.; Gandolfi, S.; Pederiva, F.; Pieper, Steven C.; Schiavilla, R.; Schmidt, K. E.; Wiringa, R. B.
2015-09-01
Quantum Monte Carlo methods have proved valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying states, moments, and transitions in light nuclei, and simultaneously predict many properties of light nuclei and neutron matter over a rather wide range of energy and momenta. The nuclear interactions and currents are reviewed along with a description of the continuum quantum Monte Carlo methods used in nuclear physics. These methods are similar to those used in condensed matter and electronic structure but naturally include spin-isospin, tensor, spin-orbit,more » and three-body interactions. A variety of results are presented, including the low-lying spectra of light nuclei, nuclear form factors, and transition matrix elements. Low-energy scattering techniques, studies of the electroweak response of nuclei relevant in electron and neutrino scattering, and the properties of dense nucleonic matter as found in neutron stars are also described. Furthermore, a coherent picture of nuclear structure and dynamics emerges based upon rather simple but realistic interactions and currents.« less
Quantum Monte Carlo methods for nuclear physics
Carlson, Joseph A.; Gandolfi, Stefano; Pederiva, Francesco; Pieper, Steven C.; Schiavilla, Rocco; Schmidt, K. E,; Wiringa, Robert B.
2014-10-19
Quantum Monte Carlo methods have proved very valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying states, moments and transitions in light nuclei, and simultaneously predict many properties of light nuclei and neutron matter over a rather wide range of energy and momenta. We review the nuclear interactions and currents, and describe the continuum Quantum Monte Carlo methods used in nuclear physics. These methods are similar to those used in condensed matter and electronic structure but naturally include spin-isospin, tensor, spin-orbit, and three-bodymore » interactions. We present a variety of results including the low-lying spectra of light nuclei, nuclear form factors, and transition matrix elements. We also describe low-energy scattering techniques, studies of the electroweak response of nuclei relevant in electron and neutrino scattering, and the properties of dense nucleonic matter as found in neutron stars. A coherent picture of nuclear structure and dynamics emerges based upon rather simple but realistic interactions and currents.« less
Quantum Monte Carlo methods for nuclear physics
Carlson, J.; Gandolfi, S.; Pederiva, F.; Pieper, Steven C.; Schiavilla, R.; Schmidt, K. E.; Wiringa, R. B.
2015-09-09
Quantum Monte Carlo methods have proved valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying states, moments, and transitions in light nuclei, and simultaneously predict many properties of light nuclei and neutron matter over a rather wide range of energy and momenta. The nuclear interactions and currents are reviewed along with a description of the continuum quantum Monte Carlo methods used in nuclear physics. These methods are similar to those used in condensed matter and electronic structure but naturally include spin-isospin, tensor, spin-orbit, and three-body interactions. A variety of results are presented, including the low-lying spectra of light nuclei, nuclear form factors, and transition matrix elements. Low-energy scattering techniques, studies of the electroweak response of nuclei relevant in electron and neutrino scattering, and the properties of dense nucleonic matter as found in neutron stars are also described. Furthermore, a coherent picture of nuclear structure and dynamics emerges based upon rather simple but realistic interactions and currents.
Quantum Monte Carlo methods for nuclear physics
Carlson, Joseph A.; Gandolfi, Stefano; Pederiva, Francesco; Pieper, Steven C.; Schiavilla, Rocco; Schmidt, K. E,; Wiringa, Robert B.
2014-10-19
Quantum Monte Carlo methods have proved very valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying states, moments and transitions in light nuclei, and simultaneously predict many properties of light nuclei and neutron matter over a rather wide range of energy and momenta. We review the nuclear interactions and currents, and describe the continuum Quantum Monte Carlo methods used in nuclear physics. These methods are similar to those used in condensed matter and electronic structure but naturally include spin-isospin, tensor, spin-orbit, and three-body interactions. We present a variety of results including the low-lying spectra of light nuclei, nuclear form factors, and transition matrix elements. We also describe low-energy scattering techniques, studies of the electroweak response of nuclei relevant in electron and neutrino scattering, and the properties of dense nucleonic matter as found in neutron stars. A coherent picture of nuclear structure and dynamics emerges based upon rather simple but realistic interactions and currents.
Long-range quantum entanglement in noisy cluster states
Raussendorf, Robert; Bravyi, Sergey; Harrington, Jim
2005-06-15
We describe a phase transition for long-range entanglement in a three-dimensional cluster state affected by noise. The partially decohered state is modeled by the thermal state of a short-range translation-invariant Hamiltonian. We find that the temperature at which the entanglement length changes from infinite to finite is nonzero. We give an upper and lower bound to this transition temperature.
Clustering PPI data by combining FA and SHC method
2015-01-01
Clustering is one of main methods to identify functional modules from protein-protein interaction (PPI) data. Nevertheless traditional clustering methods may not be effective for clustering PPI data. In this paper, we proposed a novel method for clustering PPI data by combining firefly algorithm (FA) and synchronization-based hierarchical clustering (SHC) algorithm. Firstly, the PPI data are preprocessed via spectral clustering (SC) which transforms the high-dimensional similarity matrix into a low dimension matrix. Then the SHC algorithm is used to perform clustering. In SHC algorithm, hierarchical clustering is achieved by enlarging the neighborhood radius of synchronized objects continuously, while the hierarchical search is very difficult to find the optimal neighborhood radius of synchronization and the efficiency is not high. So we adopt the firefly algorithm to determine the optimal threshold of the neighborhood radius of synchronization automatically. The proposed algorithm is tested on the MIPS PPI dataset. The results show that our proposed algorithm is better than the traditional algorithms in precision, recall and f-measure value. PMID:25707632
Classical and quantum transport on square lattices and disordered clusters in two dimensions
NASA Astrophysics Data System (ADS)
Cuansing, Eduardo C., Jr.
The transport of a particle through disordered clusters can be treated either classically or quantum mechanically, depending on the size of the systems involved. In this thesis we employ both treatments. In the classical part we extend ordinary site percolation on a square lattice to fully coordinated (FC) percolation and to iterated fully coordinated (IFC) percolation models. FC percolation comes about by adding a full coordination requirement to ordinary site percolation. In IFC percolation we iterate this requirement one more time. We find all three models to belong to the same universality class. We also find a developing Euclidean signature as we iterate the models from ordinary to FC and then to IFC percolation. In the quantum part we study the transmittance of a particle traversing through square lattices and through disordered clusters. The square lattices and disordered clusters are attached to two semi-infinite chains serving as the input and output leads. The leads and the clusters are coupled together through either point to point contacts or busbar connections. In transport through square lattices we find resonant transmission and reflection whenever the energy of the incident particle is close to a doubly-degenerate eigenvalue of the uncoupled lattice. We also find the transmission to be sensitive to the type of coupling chosen. In transport through disordered clusters we find the transmission to decrease as the clusters become larger. This hints that states are localized. Furthermore, we find the transmission to be independent of the coupling chosen in the presence of strong disorder. This independence is lost in weakly disordered clusters. We also find hints of localized-to-localized transitions as we vary the degree of disorder. However, the clusters we have been studying are still too small to make definite conclusions. We thus find it necessary to extend our analyses to larger-sized clusters.
New methods for quantum mechanical reaction dynamics
Thompson, W.H. |
1996-12-01
Quantum mechanical methods are developed to describe the dynamics of bimolecular chemical reactions. We focus on developing approaches for directly calculating the desired quantity of interest. Methods for the calculation of single matrix elements of the scattering matrix (S-matrix) and initial state-selected reaction probabilities are presented. This is accomplished by the use of absorbing boundary conditions (ABC) to obtain a localized (L{sup 2}) representation of the outgoing wave scattering Green`s function. This approach enables the efficient calculation of only a single column of the S-matrix with a proportionate savings in effort over the calculation of the entire S-matrix. Applying this method to the calculation of the initial (or final) state-selected reaction probability, a more averaged quantity, requires even less effort than the state-to-state S-matrix elements. It is shown how the same representation of the Green`s function can be effectively applied to the calculation of negative ion photodetachment intensities. Photodetachment spectroscopy of the anion ABC{sup -} can be a very useful method for obtaining detailed information about the neutral ABC potential energy surface, particularly if the ABC{sup -} geometry is similar to the transition state of the neutral ABC. Total and arrangement-selected photodetachment spectra are calculated for the H{sub 3}O{sup -} system, providing information about the potential energy surface for the OH + H{sub 2} reaction when compared with experimental results. Finally, we present methods for the direct calculation of the thermal rate constant from the flux-position and flux-flux correlation functions. The spirit of transition state theory is invoked by concentrating on the short time dynamics in the area around the transition state that determine reactivity. These methods are made efficient by evaluating the required quantum mechanical trace in the basis of eigenstates of the Boltzmannized flux operator.
Quasilinearization method applied to multidimensional quantum tunneling
NASA Astrophysics Data System (ADS)
Razavy, M.; Cote, Vincent J.
1994-04-01
We apply the quasilinearization method of Bellman and Kalaba [Quasilinearization and Nonlinear Boundary-Value Problems (Elsevier, New York, 1965)] to find approximate solutions for the multidimensional quantum tunneling for separable as well as nonseparable wave equations. By introducing the idea of the complex ``semiclassical trajectory'' which is valid for the motion over and under the barrier, and which, in the proper limit, reduces to the real classical trajectory in the allowed region, we obtain an eigenvalue equation for the characteristic wave numbers. This eigenvalue equation is similar to the corresponding equation obtained from the WKB approximation and yields complex eigenvalues with negative imaginary parts. When the barrier changes very rapidly as a function of the radial distance, we can replace the concept of the semiclassical trajectory, which may not be applicable in this case, by the concept of a complex ``quantum trajectory.'' The trajectory defined either way depends on a constant of integration, and by minimizing the action with respect to this constant we can obtain the minimum escape path. The case of two-dimensional tunneling is discussed as an example of this method.
NASA Astrophysics Data System (ADS)
Owen, R. C.; Honrath, R. E.; Merrill, J.
2003-12-01
The use of cluster analysis to group atmospheric trajectories according to similar flow paths has become a common tool in atmospheric studies. Many methods are available to conduct a cluster analysis. However, the dependence of the resulting clusters upon the specific clustering method chosen has not been fully characterized. Specifically, the use of hierarchical versus non-hierarchical clustering algorithms has received little focus. This study presents the results of two cluster analyses: one using the hierarchical clustering algorithm average linkage, and one using the non-hierarchical clustering algorithm k-means. These results demonstrate the sensitivity of this cluster analysis to the use of a hierarchical method versus a non-hierarchical method. In addition, this study analyzes methods for dealing with the vertical component of trajectories during the clustering process. The analyses were performed using a 40-year set of trajectories to the PICO-NARE station, located atop Pico Mountain in the Azores Islands in the central North Atlantic.
NASA Astrophysics Data System (ADS)
Skaugen, Audun; Angheluta, Luiza
The relationship between vortex dynamics and the turbulent energy spectrum is an active research topic in quantum turbulence of superfluids and Bose-Einstein condensates. The energy spectra in quantum turbulence exhibit a Kolmogorov -5/3 scaling law, analogous to classical turbulence. Recent developments show that in two-dimensional quantum flows, this energy spectrum corresponds to an inverse energy cascade, which is realized by clustering of like-signed quantized vortices. We investigate numerically the statistics of quantized vortices in two-dimensional quantum turbulence using the Gross-Pitaevskii equation. We find that a universal -5/3 scaling law in the turbulent energy spectrum is intimately connected with the vortex statistics, such as number fluctuations and velocity, which also show a similar scaling behavior. The -5/3 scaling law appearing in the power spectrum of the vortex number is consistent with a scenario of isolated vortices passively advected by a turbulent superfluid velocity, which is again generated by like-signed vortex clusters. The velocity probability distribution of clustered vortices is also sensitive to spatial correlations, and exhibits a power-law tail with a -5/3 exponent that we can predict analytically from the point vortex model.
New resampling method for evaluating stability of clusters
Gana Dresen, Irina M; Boes, Tanja; Huesing, Johannes; Neuhaeuser, Markus; Joeckel, Karl-Heinz
2008-01-01
Background Hierarchical clustering is a widely applied tool in the analysis of microarray gene expression data. The assessment of cluster stability is a major challenge in clustering procedures. Statistical methods are required to distinguish between real and random clusters. Several methods for assessing cluster stability have been published, including resampling methods such as the bootstrap. We propose a new resampling method based on continuous weights to assess the stability of clusters in hierarchical clustering. While in bootstrapping approximately one third of the original items is lost, continuous weights avoid zero elements and instead allow non integer diagonal elements, which leads to retention of the full dimensionality of space, i.e. each variable of the original data set is represented in the resampling sample. Results Comparison of continuous weights and bootstrapping using real datasets and simulation studies reveals the advantage of continuous weights especially when the dataset has only few observations, few differentially expressed genes and the fold change of differentially expressed genes is low. Conclusion We recommend the use of continuous weights in small as well as in large datasets, because according to our results they produce at least the same results as conventional bootstrapping and in some cases they surpass it. PMID:18218074
NASA Astrophysics Data System (ADS)
Lipatova, Zh. O.; Kolobkova, E. V.; Nikonorov, N. V.
2015-12-01
PbS molecular clusters and quantum dots (QDs) have been formed by heat treatment in fluorophosphate glasses of the Na2O3-P2O5-Ga2O3-ALF3-ZnO(S)-PbF2 system, and their spectral-luminescence characteristics have been investigated. It is experimentally shown that the transition from molecular clusters to QDs is accompanied by a stepwise change in the spectrum and luminescence quantum yield. Molecular PbS clusters luminesce in the visible spectral range (1.5-3.5 eV) and QDs luminesce in the IR region (0.6-1.4 eV). The luminescence of molecular PbS clusters is characterized by low quantum yield, which decreases from 10 to 1% with an increase in excitation energy. An increase in nanoparticle size leads to a decrease in the Stokes shift from 80 to 50 meV. The QD luminescence spectrum contains two bands, which are due to transitions from two lower excited states.
Enhanced quantum coherence in graphene caused by Pd cluster deposition
Qin, Yuyuan; Han, Junhao; Du, Yongping; Li, Zhaoguo; Wan, Xiangang; Han, Min; Song, Fengqi; Guo, Guoping; Song, You; Pi, Li; Wang, Xuefeng
2015-01-12
We report on the unexpected increase in the dephasing lengths of a graphene sheet caused by the deposition of Pd nanoclusters, as demonstrated by weak localization measurements. The dephasing lengths reached saturated values at low temperatures. Theoretical calculations indicate the p-type charge transfer from the Pd clusters, which contributes more carriers. The saturated values of dephasing lengths often depend on both the carrier concentration and mean free path. Although some impurities are increased as revealed by decreased mobilities, the intense charge transfer leads to the improved saturated values and subsequent improved dephasing lengths.
Holguín-Gallego, Fernando José; Chávez-Calvillo, Rodrigo; García-Revilla, Marco; Francisco, Evelio; Pendás, Ángel Martín; Rocha-Rinza, Tomás
2016-07-15
The electronic energy partition established by the Interacting Quantum Atoms (IQA) approach is an important method of wavefunction analyses which has yielded valuable insights about different phenomena in physical chemistry. Most of the IQA applications have relied upon approximations, which do not include either dynamical correlation (DC) such as Hartree-Fock (HF) or external DC like CASSCF theory. Recently, DC was included in the IQA method by means of HF/Coupled-Cluster (CC) transition densities (Chávez-Calvillo et al., Comput. Theory Chem. 2015, 1053, 90). Despite the potential utility of this approach, it has a few drawbacks, for example, it is not consistent with the calculation of CC properties different from the total electronic energy. To improve this situation, we have implemented the IQA energy partition based on CC Lagrangian one- and two-electron orbital density matrices. The development presented in this article is tested and illustrated with the H2 , LiH, H2 O, H2 S, N2 , and CO molecules for which the IQA results obtained under the consideration of (i) the CC Lagrangian, (ii) HF/CC transition densities, and (iii) HF are critically analyzed and compared. Additionally, the effect of the DC in the different components of the electronic energy in the formation of the T-shaped (H2 )2 van der Waals cluster and the bimolecular nucleophilic substitution between F(-) and CH3 F is examined. We anticipate that the approach put forward in this article will provide new understandings on subjects in physical chemistry wherein DC plays a crucial role like molecular interactions along with chemical bonding and reactivity. © 2016 Wiley Periodicals, Inc. PMID:27237084
Five-wave-packet quantum error correction based on continuous-variable cluster entanglement
Hao, Shuhong; Su, Xiaolong; Tian, Caixing; Xie, Changde; Peng, Kunchi
2015-01-01
Quantum error correction protects the quantum state against noise and decoherence in quantum communication and quantum computation, which enables one to perform fault-torrent quantum information processing. We experimentally demonstrate a quantum error correction scheme with a five-wave-packet code against a single stochastic error, the original theoretical model of which was firstly proposed by S. L. Braunstein and T. A. Walker. Five submodes of a continuous variable cluster entangled state of light are used for five encoding channels. Especially, in our encoding scheme the information of the input state is only distributed on three of the five channels and thus any error appearing in the remained two channels never affects the output state, i.e. the output quantum state is immune from the error in the two channels. The stochastic error on a single channel is corrected for both vacuum and squeezed input states and the achieved fidelities of the output states are beyond the corresponding classical limit. PMID:26498395
Five-wave-packet quantum error correction based on continuous-variable cluster entanglement.
Hao, Shuhong; Su, Xiaolong; Tian, Caixing; Xie, Changde; Peng, Kunchi
2015-01-01
Quantum error correction protects the quantum state against noise and decoherence in quantum communication and quantum computation, which enables one to perform fault-torrent quantum information processing. We experimentally demonstrate a quantum error correction scheme with a five-wave-packet code against a single stochastic error, the original theoretical model of which was firstly proposed by S. L. Braunstein and T. A. Walker. Five submodes of a continuous variable cluster entangled state of light are used for five encoding channels. Especially, in our encoding scheme the information of the input state is only distributed on three of the five channels and thus any error appearing in the remained two channels never affects the output state, i.e. the output quantum state is immune from the error in the two channels. The stochastic error on a single channel is corrected for both vacuum and squeezed input states and the achieved fidelities of the output states are beyond the corresponding classical limit. PMID:26498395
Electronic and dielectric properties of vacancy clusters as quantum dot in silicane
NASA Astrophysics Data System (ADS)
Mohan, Brij; Sharma, Munish; Kumar, Ashok; Ahluwalia, P. K.
2015-06-01
First principal study of electronic and dielectric properties of a silicane nanostructure containing cluster of vacancies as quantum dot (QD) has been investigated within density functional theory (DFT). Electronic band structure and corresponding density of states show the decrease in band gap with increasing size of quantum dot. A band gap of 0.38 eV has been achieved for silicane containing 3QD. Electron energy loss spectra (EEL) function shows additional plasmonic features for QD containing silicane in visible region, which may have potential applications in optoelectronic devices.
Electronic and dielectric properties of vacancy clusters as quantum dot in silicane
Mohan, Brij Sharma, Munish; Ahluwalia, P. K.; Kumar, Ashok
2015-06-24
First principal study of electronic and dielectric properties of a silicane nanostructure containing cluster of vacancies as quantum dot (QD) has been investigated within density functional theory (DFT). Electronic band structure and corresponding density of states show the decrease in band gap with increasing size of quantum dot. A band gap of 0.38 eV has been achieved for silicane containing 3QD. Electron energy loss spectra (EEL) function shows additional plasmonic features for QD containing silicane in visible region, which may have potential applications in optoelectronic devices.
Tuned oscillatory behavior in discrete quantum walks on star clusters
NASA Astrophysics Data System (ADS)
Andrade, R. F. S.; Souza, A. M. C.
2015-10-01
A discrete time quantum walk on the star network is considered, on which the walker has a waiting probability at any time step and for any of the N nodes. This contrasts with a previous continuous time analysis, in which the walker in any of the N -1 leaf nodes is forced to jump back to the central hub. The model amounts to considering two coin operators, one for the hub (with N possible states) and another one for all leaf nodes (with two possible states). The solution depends on N and θ , an angle gauging the action of the coin operator on the leaf nodes. Periodic solutions are identified, which can be represented as superposition of large-period branches, sharing a relative small number of shapes and displaced by a regular interval. It is shown that the large period is very sensitive to the choice of N and θ . The possibility of experimental applications of this property is briefly mentioned.
Coupled motion of Xe clusters and quantum vortices in He nanodroplets
NASA Astrophysics Data System (ADS)
Jones, Curtis F.; Bernando, Charles; Tanyag, Rico Mayro P.; Bacellar, Camila; Ferguson, Ken R.; Gomez, Luis F.; Anielski, Denis; Belkacem, Ali; Boll, Rebecca; Bozek, John; Carron, Sebastian; Cryan, James; Englert, Lars; Epp, Sascha W.; Erk, Benjamin; Foucar, Lutz; Hartmann, Robert; Neumark, Daniel M.; Rolles, Daniel; Rudenko, Artem; Siefermann, Katrin R.; Weise, Fabian; Rudek, Benedikt; Sturm, Felix P.; Ullrich, Joachim; Bostedt, Christoph; Gessner, Oliver; Vilesov, Andrey F.
2016-05-01
Single He nanodroplets doped with Xe atoms are studied via ultrafast coherent x-ray diffraction imaging. The diffraction images show that rotating He nanodroplets about 200 nm in diameter contain a small number of symmetrically arranged quantum vortices decorated with Xe clusters. Unexpected large distances of the vortices from the droplet center (≈0.7 -0.8 droplet radii) are explained by a significant contribution of the Xe dopants to the total angular momentum of the droplets and a stabilization of widely spaced vortex configurations by the trapped Xe clusters.
Coherent resonance of quantum plasmons in the graphene-gold cluster hybrid system.
Zhang, Kaibiao; Zhang, Hong; Li, Chikang
2015-05-14
Noble metal nanoparticles can modify the optical properties of graphene. Here we present a detailed theoretical analysis of the coherent resonance of quantum plasmons in the graphene-gold cluster hybrid system by using time dependent density functional theory (TDDFT). This plasmon coherent effect is mainly attributed to the electromagnetic field coupling between the graphene and the gold cluster. As a result, the optical response of the hybrid system exhibits a remarkably strong, selectable tuning and polarization dependent plasmon resonance enhanced in wide frequency regions. This investigation provides an improved understanding of the plasmon enhancement effect in a graphene-based photoelectric device. PMID:25874280
NASA Astrophysics Data System (ADS)
Pfister, Olivier; Chen, Moran; Wang, Pei; Fan, Wenjiang; Menicucci, Nicolas
2014-05-01
In the race to build a practical quantum computer in the laboratory, the ability to create very large quantum registers and entangle them is paramount, along with the ability to address the issue of decoherence. With particular regard to scalability, the field-based, continuous-variable (CV) flavor of quantum optics offers notable promise, in particular by enabling ``top down,'' rather than ``bottom up,'' entangling approaches of quantum field modes. It is also important to note the relevance of continuous variables to universal quantum computing, with the recent discovery of a fault tolerance threshold for quantum computing with CV cluster states and nonGaussian error correction. In 2011, some of us generated simultaneously 15 independent 4-mode cluster states over 60 modes of the quantum optical frequency comb (QOFC) of a single optical parametric oscillator (OPO). In this work, we used a single OPO to generate a 60-mode dual-rail cluster state, which is the largest entangled system to date whose subsystems are all simultaneously available. Using the exact same setup, we also generated two copies of a 30-mode dual-rail cluster state. We will then present a new proposal to ``weave'' such massively scalable continuous-variable cluster states into hypercubic-lattice quantum graphs Work supported by NSF grants PHY-0855632 and PHY-1206029.
NASA Astrophysics Data System (ADS)
Kanada-En'yo, Yoshiko
2014-10-01
We analyze the α-cluster wave functions in cluster states of ^8Be and ^{20}Ne by comparing the exact relative wave function obtained by the generator coordinate method (GCM) with various types of trial functions. For the trial functions, we adopt the fixed range shifted Gaussian of the Brink-Bloch (BB) wave function, the spherical Gaussian with the adjustable range parameter of the spherical Tohsaki-Horiuchi-Schuck-Röpke (sTHSR), the deformed Gaussian of the deformed THSR (dTHSR), and a function with the Yukawa tail (YT). The quality of the description of the exact wave function with a trial function is judged by the squared overlap between the trial function and the GCM wave function. A better result is obtained with the sTHSR wave function than the BB wave function, and further improvement can be made with the dTHSR wave function because these wave functions can describe the outer tail better. The YT wave function gives almost an equal quality to or even better quality than the dTHSR wave function, indicating that the outer tail of α-cluster states is characterized by the Yukawa-like tail rather than the Gaussian tail. In weakly bound α-cluster states with small α separation energy and the low centrifugal and Coulomb barriers, the outer tail part is the slowly damping function described well by the quantum penetration through the effective barrier. This outer tail characterizes the almost zero-energy free α gas behavior, i.e., the delocalization of the cluster.
Quantum effect on the internal proton transfer and structural fluctuation in the H+ 5 cluster.
Ohta, Yasuhito; Ohta, Koji; Kinugawa, Kenichi
2004-12-01
The thermal equilibrium state of H+(5) is investigated by means of an ab initio path integral molecular dynamics (PIMD) method, in which degrees of freedom of both nuclei and electrons at finite temperature are quantized within the adiabatic approximation. The second-order Moller-Plesset force field has been employed for the present ab initio PIMD. At 5-200 K, H+(5) is shown to have the structure that the proton is surrounded by the two H(2) units without any exchange of an atom between the central proton and the H(2) unit. At 5 K, the quantum tunneling of the central proton occurs more easily when the distance between the two H(2) units is shortened. At the high temperature of 200 K, the central proton is more delocalized in space between the two H(2) units, with less correlation with the stretching of the distance between the two H(2) units. As for the rotation of the H(2) units around the C(2) axis of H+(5) , the dihedral angle distribution is homogeneous at all temperatures, suggesting that the two H(2) units freely rotate around the C(2) axis, while this quantum effect on the rotation of the H(2) units becomes more weakened with increasing temperature. The influence of the structural fluctuation of H+(5) on molecular orbital energies has been examined to conclude that the highest occupied molecular orbital-lowest unoccupied molecular orbital energy gap is largely reduced with the increase of temperature because of the spatial expansion of the whole cluster. PMID:15634048
A liquid drop model for embedded atom method cluster energies
NASA Technical Reports Server (NTRS)
Finley, C. W.; Abel, P. B.; Ferrante, J.
1996-01-01
Minimum energy configurations for homonuclear clusters containing from two to twenty-two atoms of six metals, Ag, Au, Cu, Ni, Pd, and Pt have been calculated using the Embedded Atom Method (EAM). The average energy per atom as a function of cluster size has been fit to a liquid drop model, giving estimates of the surface and curvature energies. The liquid drop model gives a good representation of the relationship between average energy and cluster size. As a test the resulting surface energies are compared to EAM surface energy calculations for various low-index crystal faces with reasonable agreement.
Methods for sample size determination in cluster randomized trials
Rutterford, Clare; Copas, Andrew; Eldridge, Sandra
2015-01-01
Background: The use of cluster randomized trials (CRTs) is increasing, along with the variety in their design and analysis. The simplest approach for their sample size calculation is to calculate the sample size assuming individual randomization and inflate this by a design effect to account for randomization by cluster. The assumptions of a simple design effect may not always be met; alternative or more complicated approaches are required. Methods: We summarise a wide range of sample size methods available for cluster randomized trials. For those familiar with sample size calculations for individually randomized trials but with less experience in the clustered case, this manuscript provides formulae for a wide range of scenarios with associated explanation and recommendations. For those with more experience, comprehensive summaries are provided that allow quick identification of methods for a given design, outcome and analysis method. Results: We present first those methods applicable to the simplest two-arm, parallel group, completely randomized design followed by methods that incorporate deviations from this design such as: variability in cluster sizes; attrition; non-compliance; or the inclusion of baseline covariates or repeated measures. The paper concludes with methods for alternative designs. Conclusions: There is a large amount of methodology available for sample size calculations in CRTs. This paper gives the most comprehensive description of published methodology for sample size calculation and provides an important resource for those designing these trials. PMID:26174515
Sensitivity evaluation of dynamic speckle activity measurements using clustering methods
Etchepareborda, Pablo; Federico, Alejandro; Kaufmann, Guillermo H.
2010-07-01
We evaluate and compare the use of competitive neural networks, self-organizing maps, the expectation-maximization algorithm, K-means, and fuzzy C-means techniques as partitional clustering methods, when the sensitivity of the activity measurement of dynamic speckle images needs to be improved. The temporal history of the acquired intensity generated by each pixel is analyzed in a wavelet decomposition framework, and it is shown that the mean energy of its corresponding wavelet coefficients provides a suited feature space for clustering purposes. The sensitivity obtained by using the evaluated clustering techniques is also compared with the well-known methods of Konishi-Fujii, weighted generalized differences, and wavelet entropy. The performance of the partitional clustering approach is evaluated using simulated dynamic speckle patterns and also experimental data.
Calibrated propensity score method for survey nonresponse in cluster sampling
Kim, Jae Kwang; Kwon, Yongchan; Paik, Myunghee Cho
2016-01-01
Weighting adjustment is commonly used in survey sampling to correct for unit nonresponse. In cluster sampling, the missingness indicators are often correlated within clusters and the response mechanism is subject to cluster-specific nonignorable missingness. Based on a parametric working model for the response mechanism that incorporates cluster-specific nonignorable missingness, we propose a method of weighting adjustment. We provide a consistent estimator of the mean or totals in cases where the study variable follows a generalized linear mixed-effects model. The proposed method is robust in the sense that the consistency of the estimator does not require correct specification of the functional forms of the response and outcome models. A consistent variance estimator based on Taylor linearization is also proposed. Numerical results, including a simulation and a real-data application, are presented.
Wang Yu; Su Xiaolong; Shen Heng; Tan Aihong; Xie Changde; Peng Kunchi
2010-02-15
One-way quantum computation based on measurement and multipartite cluster entanglement offers the ability to perform a variety of unitary operations only through different choices of measurement bases. Here we present an experimental study toward demonstrating the controlled-X operation, a two-mode gate in which continuous variable (CV) four-partite cluster states of optical modes are utilized. Two quantum teleportation elements are used for achieving the gate operation of the quantum state transformation from input target and control states to output states. By means of the optical cluster state prepared off-line, the homodyne detection and electronic feeding forward, the information carried by the input control state is transformed to the output target state. The presented scheme of the controlled-X operation based on teleportation can be implemented nonlocally and deterministically. The distortion of the quantum information resulting from the imperfect cluster entanglement is estimated with the fidelity.
Deterministic Quantum Teleportation of a Particular Six-qubit State Using Six-qubit Cluster State
NASA Astrophysics Data System (ADS)
Tan, Xiaoqing; Zhang, Xiaoqian; Song, Tingting
2016-01-01
A new application of the six-qubit cluster state for quantum teleportation of a particular six-qubit state is proposed. In this scheme, the sender performs three controlled-NOT operations to turn the particular six-qubit state into a three-qubit state. The receiver can reconstruct the particular six-qubit state by performing some appropriate unitary transformations on her qubits. The probability of success is 100 % and the fidelity is 1.
An XQDD-Based Verification Method for Quantum Circuits
NASA Astrophysics Data System (ADS)
Wang, Shiou-An; Lu, Chin-Yung; Tsai, I.-Ming; Kuo, Sy-Yen
Synthesis of quantum circuits is essential for building quantum computers. It is important to verify that the circuits designed perform the correct functions. In this paper, we propose an algorithm which can be used to verify the quantum circuits synthesized by any method. The proposed algorithm is based on BDD (Binary Decision Diagram) and is called X-decomposition Quantum Decision Diagram (XQDD). In this method, quantum operations are modeled using a graphic method and the verification process is based on comparing these graphic diagrams. We also develop an algorithm to verify reversible circuits even if they have a different number of garbage qubits. In most cases, the number of nodes used in XQDD is less than that in other representations. In general, the proposed method is more efficient in terms of space and time and can be used to verify many quantum circuits in polynomial time.
Method and apparatus for the production of cluster ions
Friedman, L.; Beuhler, R.J.
A method and apparatus for the production of cluster ions, and preferably isotopic hydrogen cluster ions is disclosed. A gas, preferably comprising a carrier gas and a substrate gas, is cooled to about its boiling point and expanded through a supersonic nozzle into a region maintained at a low pressure. Means are provided for the generation of a plasma in the gas before or just as it enters the nozzle.
Method and apparatus for the production of cluster ions
Friedman, Lewis; Beuhler, Robert J.
1988-01-01
A method and apparatus for the production of cluster ions, and preferably isotopic hydrogen cluster ions is disclosed. A gas, preferably comprising a carrier gas and a substrate gas, is cooled to about its boiling point and expanded through a supersonic nozzle into a region maintained at a low pressure. Means are provided for the generation of a plasma in the gas before or just as it enters the nozzle.
Luminescent, bimetallic AuAg alloy quantum clusters in protein templates
NASA Astrophysics Data System (ADS)
Mohanty, Jyoti Sarita; Xavier, P. Lourdu; Chaudhari, Kamalesh; Bootharaju, M. S.; Goswami, N.; Pal, S. K.; Pradeep, T.
2012-06-01
We report the synthesis of luminescent AuAg alloy quantum clusters (QCs) in bovine serum albumin (BSA), for the first time, with experimentally determined atomic composition. Mixing of the as-synthesized protein-protected Au and Ag clusters resulted in the formation of alloy AuAg clusters within the BSA. Mass spectrometric analysis of the product of a 1 : 1 molar ratio reaction mixture of AuQC@BSA and AgQC@BSA suggested that the alloy clusters could be Au38-xAgx@BSA. Further analyses by standard techniques revealed that the alloy cluster core of ~1.2 nm diameter is composed of nearly zero valent Au and Ag atoms that exhibit distinctly different steady state and time resolved excited state luminescence profiles compared to the parent clusters. Tuning of the alloy composition was achieved by varying the molar ratio of the parent species in the reaction mixture and compositional changes were observed by mass spectrometry. In another approach, mixing of Au3+ ions with the as-synthesized AgQC@BSA also resulted in the formation of alloy clusters through galvanic exchange reactions. We believe that alloy clusters with the combined properties of the constituents in versatile protein templates would have potential applications in the future. The work presents interesting aspects of the reactivity of the protein-protected clusters.We report the synthesis of luminescent AuAg alloy quantum clusters (QCs) in bovine serum albumin (BSA), for the first time, with experimentally determined atomic composition. Mixing of the as-synthesized protein-protected Au and Ag clusters resulted in the formation of alloy AuAg clusters within the BSA. Mass spectrometric analysis of the product of a 1 : 1 molar ratio reaction mixture of AuQC@BSA and AgQC@BSA suggested that the alloy clusters could be Au38-xAgx@BSA. Further analyses by standard techniques revealed that the alloy cluster core of ~1.2 nm diameter is composed of nearly zero valent Au and Ag atoms that exhibit distinctly different
Evidence for magnetic clusters in Ni1-xVx close to the quantum critical concentration
NASA Astrophysics Data System (ADS)
Wang, R.; Ubaid-Kassis, S.; Schroeder, A.; Baker, P. J.; Pratt, F. L.; Blundell, S. J.; Lancaster, T.; Franke, I.; Möller, J. S.; Vojta, T.
2015-03-01
The d-metal alloy Ni1-xVx undergoes a quantum phase transition from a ferromagnetic ground state to a paramagnetic ground state as the vanadium concentration x is increased. We present magnetization, ac-susceptibility and muon-spin relaxation data at several vanadium concentrations near the critical concentration xc ~ 11.6 % at which the onset of ferromagnetic order is suppressed to zero temperature. Below xc, the muon data reveal a broad magnetic field distribution indicative of a long-range ordered ferromagnetic state with spatial disorder. We show evidence of magnetic clusters in the ferromagnetic phase and close to the phase boundary in this disordered itinerant system as an important generic ingredient of a disordered quantum phase transition. In contrast, the temperature dependence of the magnetic susceptibility above xc is best described in terms of a magnetic quantum Griffiths phase with a power-law distribution of fluctuation rates of dynamic magnetic clusters. At the lowest temperatures, the onset of a short-range ordered cluster-glass phase is recognized by an increase in the muon depolarization in transverse fields and maxima in ac-susceptibility.
Quantum monte carlo study of the energetics of small hydrogenated and fluoride lithium clusters.
Moreira, N L; Brito, B G A; Rabelo, J N Teixeira; Cândido, Ladir
2016-06-30
An investigation of the energetics of small lithium clusters doped either with a hydrogen or with a fluorine atom as a function of the number of lithium atoms using fixed-node diffusion quantum Monte Carlo (DMC) simulation is reported. It is found that the binding energy (BE) for the doped clusters increases in absolute values leading to a more stable system than for the pure ones in excellent agreement with available experimental measurements. The BE increases for pure, remains almost constant for hydrogenated, and decreases rapidly toward the bulk lithium for the fluoride as a function of the number of lithium atoms in the clusters. The BE, dissociation energy as well as the second difference in energy display a pronounced odd-even oscillation with the number of lithium atoms. The electron correlation inverts the odd-even oscillation pattern for the doped in comparison with the pure clusters and has an impact of 29%-83% to the BE being higher in the pure cluster followed by the hydrogenated and then by the fluoride. The dissociation energy and the second difference in energy indicate that the doped cluster Li3 H is the most stable whereas among the pure ones the more stable are Li2 , Li4 , and Li6 . The electron correlation energy is crucial for the stabilization of Li3 H. © 2016 Wiley Periodicals, Inc. PMID:26992447
NASA Astrophysics Data System (ADS)
Ohanyan, Vadim; Rojas, Onofre; Strečka, Jozef; Bellucci, Stefano
2015-12-01
We examine the general features of the noncommutativity of the magnetization operator and Hamiltonian for small quantum spin clusters. The source of this noncommutativity can be a difference in the Landé g factors for different spins in the cluster, X Y anisotropy in the exchange interaction, and the presence of the Dzyaloshinskii-Moriya term in a direction different from the direction of the magnetic field. As a result, zero-temperature magnetization curves for small spin clusters mimic those for the macroscopic systems with the band(s) of magnetic excitations, i.e., for the given eigenstate of the spin cluster the corresponding magnetic moment can be an explicit function of the external magnetic field yielding the nonconstant (nonplateau) form of the magnetization curve within the given eigenstate. In addition, the X Y anisotropy makes the saturated magnetization (the eigenstate when all spins in cluster are aligned along the magnetic field) inaccessible for finite magnetic field magnitude (asymptotical saturation). We demonstrate all these features on three examples: a spin-1/2 dimer, mixed spin-(1/2,1) dimer, and a spin-1/2 ring trimer. We consider also the simplest Ising-Heisenberg chain, the Ising-X Y Z diamond chain, with four different g factors. In the chain model the magnetization curve has a more complicated and nontrivial structure than that for clusters.
Vasconcelos, Diego Andrade; Kubota, Tatiana; Santos, Douglas C; Araujo, Marcia V G; Teixeira, Zaine; Gimenez, Iara F
2016-01-20
Here we report the use of β-cyclodextrin polyurethane nanosponges cross-linked with 1,6-hexamethylene diisocyanate as a template for the preparation of Aun quantum clusters, by the core-etching of glutathione-capped Au nanoparticles. The study of temporal evolution of the core-etching process using different Au concentrations indicated that formation of Aun clusters embedded in the nanosponge is favored by the use of lower Au concentrations, since it began at shorter times and lead to higher cluster loading. An estimation of the number of Au atoms based on the maximum photoluminescence wavelength suggested that, depending on the Au concentration and the core etching time, clusters with 11-15 atoms were formed. After excluding the possibility of an inclusion complex formation, evaluation of the catalytic activity of nanosponge-loaded Aun clusters toward the reduction of 4-nitrophenol has shown that the reaction is catalyzed by the Aun clusters with no induction time, following the Langmuir-Hinshelwood kinetic model. PMID:26572328
Geometry optimization of bimetallic clusters using an efficient heuristic method
NASA Astrophysics Data System (ADS)
Lai, Xiangjing; Xu, Ruchu; Huang, Wenqi
2011-10-01
In this paper, an efficient heuristic algorithm for geometry optimization of bimetallic clusters is proposed. The algorithm is mainly composed of three ingredients: the monotonic basin-hopping method with guided perturbation (MBH-GP), surface optimization method, and iterated local search (ILS) method, where MBH-GP and surface optimization method are used to optimize the geometric structure of a cluster, and the ILS method is used to search the optimal homotop for a fixed geometric structure. The proposed method is applied to Cu38-nAun (0 ≤ n ≤ 38), Ag55-nAun (0 ≤ n ≤ 55), and Cu55-nAun (0 ≤ n ≤ 55) clusters modeled by the many-body Gupta potential. Comparison with the results reported in the literature indicates that the present method is highly efficient and a number of new putative global minima missed in the previous papers are found. The present method should be a promising tool for the theoretical determination of ground-state structure of bimetallic clusters. Additionally, some key elements and properties of the present method are also analyzed.
Luminescent quantum clusters of gold in transferrin family protein, lactoferrin exhibiting FRET
NASA Astrophysics Data System (ADS)
Xavier, Paulrajpillai Lourdu; Chaudhari, Kamalesh; Verma, Pramod Kumar; Pal, Samir Kumar; Pradeep, Thalappil
2010-12-01
We report the synthesis of highly luminescent, water soluble quantum clusters (QCs) of gold, which are stabilized by an iron binding transferrin family protein, lactoferrin (Lf). The synthesized AuQC@Lfclusters were characterized using UV-Visiblespectroscopy, X-ray photoelectron spectroscopy (XPS), transmission electron microscopy (TEM), photoluminescence (PL), matrix assisted laser desorption ionizationmass spectrometry (MALDI-MS), FTIR spectroscopy and circular dichroism (CD) spectroscopy along with picosecond-resolved lifetime measurements. Detailed investigations with FTIR and CD spectroscopy have revealed changes in the secondary structure of the protein in the cluster. We have also studied Förster resonance energy transfer (FRET) occurring between the protein and the cluster. The ability of the clusters to sense cupric ions selectively at ppm concentrations was tested. The stability of clusters in widely varying pH conditions and their continued luminescence make it feasible for them to be used for intracellular imaging and molecular delivery, particularly in view of Lf protection.We report the synthesis of highly luminescent, water soluble quantum clusters (QCs) of gold, which are stabilized by an iron binding transferrin family protein, lactoferrin (Lf). The synthesized AuQC@Lfclusters were characterized using UV-Visiblespectroscopy, X-ray photoelectron spectroscopy (XPS), transmission electron microscopy (TEM), photoluminescence (PL), matrix assisted laser desorption ionizationmass spectrometry (MALDI-MS), FTIR spectroscopy and circular dichroism (CD) spectroscopy along with picosecond-resolved lifetime measurements. Detailed investigations with FTIR and CD spectroscopy have revealed changes in the secondary structure of the protein in the cluster. We have also studied Förster resonance energy transfer (FRET) occurring between the protein and the cluster. The ability of the clusters to sense cupric ions selectively at ppm concentrations was tested. The
NASA Astrophysics Data System (ADS)
Weinstein, Marvin; Heifetz, Alexander; Klann, Raymond
2014-11-01
In a search scenario, nuclear background spectra are continuously measured in short acquisition intervals with a mobile detector-spectrometer. Detecting sources from measured data is difficult because of low signal-to-noise ratio ( S/ N of spectra, large and highly varying background due to naturally occurring radioactive material (NORM), and line broadening due to limited spectral resolution of nuclear detector. We have invented a method for detection of sources using clustering of spectral data. Our method takes advantage of the physical fact that a source not only produces counts in the region of its spectral emission, but also has the effect on the entire detector spectrum via Compton continuum. This allows characterizing the low S/ N spectrum without distinct isotopic lines using multiple data features. We have shown that noisy spectra with low S/ N can be grouped by overall spectral shape similarity using a data clustering technique called Dynamic Quantum Clustering (DQC). The spectra in the same cluster can then be averaged to enhance S/ N of the isotopic spectral line. This would allow for increased accuracy of isotopic identification and lower false alarm rate. Our method was validated in a proof-of-principle study using a data set of spectra measured in one-second intervals with sodium iodide detector. The data set consisted of over 7000 spectra obtained in urban background measurements, and approximately 70 measurements of 137Cs and 60Co sources. Using DQC analysis, we have observed that all spectra containing 137Cs and 60Co signal cluster away from the background.
Multireference state-specific coupled-cluster methods. State-of-the-art and perspectives.
Ivanov, Vladimir V; Lyakh, Dmitry I; Adamowicz, Ludwik
2009-04-14
This work reviews the state-specific multireference coupled-cluster (CC) approaches which have been developed as approximate methods for performing high-level quantum mechanical calculations on quasidegenerate ground and excited states of atomic and molecular systems. The term "quasidegenerate" refers to a state that cannot be described even in the first approximation by a single-determinant wavefunction (a Slater determinant), but requires two or more determinants for this purpose. The main challenge with applying the coupled-cluster theory to such states is in describing the electron correlation effects in the wavefunctions representing these states in a manner that is size-extensive, yet accurate and simple enough so the method can be routinely applied to small and medium-size molecular systems. We are describing how this can be accomplished within a theory that focuses on only one state of the system in a single CC calculation (the state-specific theory). PMID:19325966
Lieb-Liniger-like model of quantum solvation in CO-4HeN clusters
NASA Astrophysics Data System (ADS)
Farrelly, D.; Iñarrea, M.; Lanchares, V.; Salas, J. P.
2016-05-01
Small 4He clusters doped with various molecules allow for the study of "quantum solvation" as a function of cluster size. A peculiarity of quantum solvation is that, as the number of 4He atoms is increased from N = 1, the solvent appears to decouple from the molecule which, in turn, appears to undergo free rotation. This is generally taken to signify the onset of "microscopic superfluidity." Currently, little is known about the quantum mechanics of the decoupling mechanism, mainly because the system is a quantum (N + 1)-body problem in three dimensions which makes computations difficult. Here, a one-dimensional model is studied in which the 4He atoms are confined to revolve on a ring and encircle a rotating CO molecule. The Lanczos algorithm is used to investigate the eigenvalue spectrum as the number of 4He atoms is varied. Substantial solvent decoupling is observed for as few as N = 5 4He atoms. Examination of the Hamiltonian matrix, which has an almost block diagonal structure, reveals increasingly weak inter-block (solvent-molecule) coupling as the number of 4He atoms is increased. In the absence of a dopant molecule the system is similar to a Lieb-Liniger (LL) gas and we find a relatively rapid transition to the LL limit as N is increased. In essence, the molecule initially—for very small N—provides a central, if relatively weak, attraction to organize the cluster; as more 4He atoms are added, the repulsive interactions between the identical bosons start to dominate as the solvation ring (shell) becomes more crowded which causes the molecule to start to decouple. For low N, the molecule pins the atoms in place relative to itself; as N increases the atom-atom repulsion starts to dominate the Hamiltonian and the molecule decouples. We conclude that, while the notion of superfluidity is a useful and correct description of the decoupling process, a molecular viewpoint provides complementary insights into the quantum mechanism of the transition from a molecular
Lieb-Liniger-like model of quantum solvation in CO-(4)HeN clusters.
Farrelly, D; Iñarrea, M; Lanchares, V; Salas, J P
2016-05-28
Small (4)He clusters doped with various molecules allow for the study of "quantum solvation" as a function of cluster size. A peculiarity of quantum solvation is that, as the number of (4)He atoms is increased from N = 1, the solvent appears to decouple from the molecule which, in turn, appears to undergo free rotation. This is generally taken to signify the onset of "microscopic superfluidity." Currently, little is known about the quantum mechanics of the decoupling mechanism, mainly because the system is a quantum (N + 1)-body problem in three dimensions which makes computations difficult. Here, a one-dimensional model is studied in which the (4)He atoms are confined to revolve on a ring and encircle a rotating CO molecule. The Lanczos algorithm is used to investigate the eigenvalue spectrum as the number of (4)He atoms is varied. Substantial solvent decoupling is observed for as few as N = 5 (4)He atoms. Examination of the Hamiltonian matrix, which has an almost block diagonal structure, reveals increasingly weak inter-block (solvent-molecule) coupling as the number of (4)He atoms is increased. In the absence of a dopant molecule the system is similar to a Lieb-Liniger (LL) gas and we find a relatively rapid transition to the LL limit as N is increased. In essence, the molecule initially-for very small N-provides a central, if relatively weak, attraction to organize the cluster; as more (4)He atoms are added, the repulsive interactions between the identical bosons start to dominate as the solvation ring (shell) becomes more crowded which causes the molecule to start to decouple. For low N, the molecule pins the atoms in place relative to itself; as N increases the atom-atom repulsion starts to dominate the Hamiltonian and the molecule decouples. We conclude that, while the notion of superfluidity is a useful and correct description of the decoupling process, a molecular viewpoint provides complementary insights into the quantum mechanism of the transition from a
Hierarchic Agglomerative Clustering Methods for Automatic Document Classification.
ERIC Educational Resources Information Center
Griffiths, Alan; And Others
1984-01-01
Considers classifications produced by application of single linkage, complete linkage, group average, and word clustering methods to Keen and Cranfield document test collections, and studies structure of hierarchies produced, extent to which methods distort input similarity matrices during classification generation, and retrieval effectiveness…
Methods for analyzing cost effectiveness data from cluster randomized trials
Bachmann, Max O; Fairall, Lara; Clark, Allan; Mugford, Miranda
2007-01-01
Background Measurement of individuals' costs and outcomes in randomized trials allows uncertainty about cost effectiveness to be quantified. Uncertainty is expressed as probabilities that an intervention is cost effective, and confidence intervals of incremental cost effectiveness ratios. Randomizing clusters instead of individuals tends to increase uncertainty but such data are often analysed incorrectly in published studies. Methods We used data from a cluster randomized trial to demonstrate five appropriate analytic methods: 1) joint modeling of costs and effects with two-stage non-parametric bootstrap sampling of clusters then individuals, 2) joint modeling of costs and effects with Bayesian hierarchical models and 3) linear regression of net benefits at different willingness to pay levels using a) least squares regression with Huber-White robust adjustment of errors, b) a least squares hierarchical model and c) a Bayesian hierarchical model. Results All five methods produced similar results, with greater uncertainty than if cluster randomization was not accounted for. Conclusion Cost effectiveness analyses alongside cluster randomized trials need to account for study design. Several theoretically coherent methods can be implemented with common statistical software. PMID:17822546
New clustering methods for population comparison on paternal lineages.
Juhász, Z; Fehér, T; Bárány, G; Zalán, A; Németh, E; Pádár, Z; Pamjav, H
2015-04-01
The goal of this study is to show two new clustering and visualising techniques developed to find the most typical clusters of 18-dimensional Y chromosomal haplogroup frequency distributions of 90 Western Eurasian populations. The first technique called "self-organizing cloud (SOC)" is a vector-based self-learning method derived from the Self Organising Map and non-metric Multidimensional Scaling algorithms. The second technique is a new probabilistic method called the "maximal relation probability" (MRP) algorithm, based on a probability function having its local maximal values just in the condensation centres of the input data. This function is calculated immediately from the distance matrix of the data and can be interpreted as the probability that a given element of the database has a real genetic relation with at least one of the remaining elements. We tested these two new methods by comparing their results to both each other and the k-medoids algorithm. By means of these new algorithms, we determined 10 clusters of populations based on the similarity of haplogroup composition. The results obtained represented a genetically, geographically and historically well-interpretable picture of 10 genetic clusters of populations mirroring the early spread of populations from the Fertile Crescent to the Caucasus, Central Asia, Arabia and Southeast Europe. The results show that a parallel clustering of populations using SOC and MRP methods can be an efficient tool for studying the demographic history of populations sharing common genetic footprints. PMID:25388803
Accurate method of modeling cluster scaling relations in modified gravity
NASA Astrophysics Data System (ADS)
He, Jian-hua; Li, Baojiu
2016-06-01
We propose a new method to model cluster scaling relations in modified gravity. Using a suite of nonradiative hydrodynamical simulations, we show that the scaling relations of accumulated gas quantities, such as the Sunyaev-Zel'dovich effect (Compton-y parameter) and the x-ray Compton-y parameter, can be accurately predicted using the known results in the Λ CDM model with a precision of ˜3 % . This method provides a reliable way to analyze the gas physics in modified gravity using the less demanding and much more efficient pure cold dark matter simulations. Our results therefore have important theoretical and practical implications in constraining gravity using cluster surveys.
Galaxy Cluster Center Detection Methods with Weak Lensing
NASA Astrophysics Data System (ADS)
Simet, Melanie
2013-01-01
The precise location of galaxy cluster centers is a persistent problem in weak lensing mass estimates and in interpretations of clusters in a cosmological context. Misidentification of centers, either because a well-defined center does not exist or because candidate centers are incorrectly identified or ranked, leads to systematic underestimates of cluster masses. Weak lensing provides a potential lever on this issue by directly probing the distribution of dark matter. We test methods of determining cluster centers directly from weak lensing data and examine the effects of such self-calibration on the measured masses. Drawing on lensing data from the Sloan Digital Sky Survey Stripe 82, a 275 square degree region of coadded data in the Southern Galactic Cap, together with a catalog of MaxBCG clusters, we show that halo substructure as well as shape noise and stochasticity in galaxy positions limit the precision of such a self-calibration (in the context of Stripe 82, to ~500 h-1 kpc or larger) and bias the mass estimates around these points to a level that is likely unacceptable for the purposes of making cosmological measurements. In cases where other center identification methods fail, however, the method may still be useful to distinguish between competing options.
Agent-based method for distributed clustering of textual information
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.
Cluster Monte Carlo methods for the FePt Hamiltonian
NASA Astrophysics Data System (ADS)
Lyberatos, A.; Parker, G. J.
2016-02-01
Cluster Monte Carlo methods for the classical spin Hamiltonian of FePt with long range exchange interactions are presented. We use a combination of the Swendsen-Wang (or Wolff) and Metropolis algorithms that satisfies the detailed balance condition and ergodicity. The algorithms are tested by calculating the temperature dependence of the magnetization, susceptibility and heat capacity of L10-FePt nanoparticles in a range including the critical region. The cluster models yield numerical results in good agreement within statistical error with the standard single-spin flipping Monte Carlo method. The variation of the spin autocorrelation time with grain size is used to deduce the dynamic exponent of the algorithms. Our cluster models do not provide a more accurate estimate of the magnetic properties at equilibrium.
Shape space methods for quantum cosmological triangleland
NASA Astrophysics Data System (ADS)
Anderson, Edward
2011-05-01
With toy modelling of conceptual aspects of quantum cosmology and the problem of time in quantum gravity in mind, I study the classical and quantum dynamics of the pure-shape (i.e. scale-free) triangle formed by 3 particles in 2- d. I do so by importing techniques to the triangle model from the corresponding 4 particles in 1- d model, using the fact that both have 2-spheres for shape spaces, though the latter has a trivial realization whilst the former has a more involved Hopf (or Dragt) type realization. I furthermore interpret the ensuing Dragt-type coordinates as shape quantities: a measure of anisoscelesness, the ellipticity of the base and apex's moments of inertia, and a quantity proportional to the area of the triangle. I promote these quantities at the quantum level to operators whose expectation and spread are then useful in understanding the quantum states of the system. Additionally, I tessellate the 2-sphere by its physical interpretation as the shape space of triangles, and then use this as a back-cloth from which to read off the interpretation of dynamical trajectories, potentials and wavefunctions. I include applications to timeless approaches to the problem of time and to the role of uniform states in quantum cosmological modelling.
Entangled quantum electronic wavefunctions of the Mn4CaO5 cluster in photosystem II
NASA Astrophysics Data System (ADS)
Kurashige, Yuki; Chan, Garnet Kin-Lic; Yanai, Takeshi
2013-08-01
It is a long-standing goal to understand the reaction mechanisms of catalytic metalloenzymes at an entangled many-electron level, but this is hampered by the exponential complexity of quantum mechanics. Here, by exploiting the special structure of physical quantum states and using the density matrix renormalization group, we compute near-exact many-electron wavefunctions of the Mn4CaO5 cluster of photosystem II, with more than 1 × 1018 quantum degrees of freedom. This is the first treatment of photosystem II beyond the single-electron picture of density functional theory. Our calculations support recent modifications to the structure determined by X-ray crystallography. We further identify multiple low-lying energy surfaces associated with the structural distortion seen using X-ray crystallography, highlighting multistate reactivity in the chemistry of the cluster. Direct determination of Mn spin-projections from our wavefunctions suggests that current candidates that have been recently distinguished using parameterized spin models should be reassessed. Through entanglement maps, we reveal rich information contained in the wavefunctions on bonding changes in the cycle.
Entangled quantum electronic wavefunctions of the Mn₄CaO₅ cluster in photosystem II.
Kurashige, Yuki; Chan, Garnet Kin-Lic; Yanai, Takeshi
2013-08-01
It is a long-standing goal to understand the reaction mechanisms of catalytic metalloenzymes at an entangled many-electron level, but this is hampered by the exponential complexity of quantum mechanics. Here, by exploiting the special structure of physical quantum states and using the density matrix renormalization group, we compute near-exact many-electron wavefunctions of the Mn4CaO5 cluster of photosystem II, with more than 1 × 10(18) quantum degrees of freedom. This is the first treatment of photosystem II beyond the single-electron picture of density functional theory. Our calculations support recent modifications to the structure determined by X-ray crystallography. We further identify multiple low-lying energy surfaces associated with the structural distortion seen using X-ray crystallography, highlighting multistate reactivity in the chemistry of the cluster. Direct determination of Mn spin-projections from our wavefunctions suggests that current candidates that have been recently distinguished using parameterized spin models should be reassessed. Through entanglement maps, we reveal rich information contained in the wavefunctions on bonding changes in the cycle. PMID:23881496
Nair, Lakshmi V; Nazeer, Shaiju S; Jayasree, Ramapurath S; Ajayaghosh, Ayyappanpillai
2015-06-23
Fluorescence imaging assisted photodynamic therapy (PDT) is a viable two-in-one clinical tool for cancer treatment and follow-up. While the surface plasmon effect of gold nanorods and nanoparticles has been effective for cancer therapy, their emission properties when compared to gold nanoclusters are weak for fluorescence imaging guided PDT. In order to address the above issues, we have synthesized a near-infrared-emitting gold quantum cluster capped with lipoic acid (L-AuC with (Au)18(L)14) based nanoplatform with excellent tumor reduction property by incorporating a tumor-targeting agent (folic acid) and a photosensitizer (protoporphyrin IX), for selective PDT. The synthesized quantum cluster based photosensitizer PFL-AuC showed 80% triplet quantum yield when compared to that of the photosensitizer alone (63%). PFL-AuC having 60 μg (0.136 mM) of protoporphyrin IX was sufficient to kill 50% of the tumor cell population. Effective destruction of tumor cells was evident from the histopathology and fluorescence imaging, which confirm the in vivo PDT efficacy of PFL-AuC. PMID:25970038
Theory of the vortex-clustering transition in a confined two-dimensional quantum fluid
NASA Astrophysics Data System (ADS)
Yu, Xiaoquan; Billam, Thomas P.; Nian, Jun; Reeves, Matthew T.; Bradley, Ashton S.
2016-08-01
Clustering of like-sign vortices in a planar bounded domain is known to occur at negative temperature, a phenomenon that Onsager demonstrated to be a consequence of bounded phase space. In a confined superfluid, quantized vortices can support such an ordered phase, provided they evolve as an almost isolated subsystem containing sufficient energy. A detailed theoretical understanding of the statistical mechanics of such states thus requires a microcanonical approach. Here we develop an analytical theory of the vortex clustering transition in a neutral system of quantum vortices confined to a two-dimensional disk geometry, within the microcanonical ensemble. The choice of ensemble is essential for identifying the correct thermodynamic limit of the system, enabling a rigorous description of clustering in the language of critical phenomena. As the system energy increases above a critical value, the system develops global order via the emergence of a macroscopic dipole structure from the homogeneous phase of vortices, spontaneously breaking the Z2 symmetry associated with invariance under vortex circulation exchange, and the rotational SO (2 ) symmetry due to the disk geometry. The dipole structure emerges characterized by the continuous growth of the macroscopic dipole moment which serves as a global order parameter, resembling a continuous phase transition. The critical temperature of the transition, and the critical exponent associated with the dipole moment, are obtained exactly within mean-field theory. The clustering transition is shown to be distinct from the final state reached at high energy, known as supercondensation. The dipole moment develops via two macroscopic vortex clusters and the cluster locations are found analytically, both near the clustering transition and in the supercondensation limit. The microcanonical theory shows excellent agreement with Monte Carlo simulations, and signatures of the transition are apparent even for a modest system of 100
Spura, Thomas; Elgabarty, Hossam; Kühne, Thomas D
2015-06-14
We present an accelerated ab initio path-integral molecular dynamics technique, where the interatomic forces are calculated "on-the-fly" by accurate coupled cluster electronic structure calculations. In this way not only dynamic electron correlation, but also the harmonic and anharmonic zero-point energy, as well as tunneling effects are explicitly taken into account. This method thus allows for very precise finite temperature quantum molecular dynamics simulations. The predictive power of this novel approach is illustrated on the example of the protonated water dimer, where the impact of nuclear quantum effects on its structure and the (1)H magnetic shielding tensor are discussed in detail. PMID:25650366
Henry, David; Dymnicki, Allison B; Mohatt, Nathaniel; Allen, James; Kelly, James G
2015-10-01
Qualitative methods potentially add depth to prevention research but can produce large amounts of complex data even with small samples. Studies conducted with culturally distinct samples often produce voluminous qualitative data but may lack sufficient sample sizes for sophisticated quantitative analysis. Currently lacking in mixed-methods research are methods allowing for more fully integrating qualitative and quantitative analysis techniques. Cluster analysis can be applied to coded qualitative data to clarify the findings of prevention studies by aiding efforts to reveal such things as the motives of participants for their actions and the reasons behind counterintuitive findings. By clustering groups of participants with similar profiles of codes in a quantitative analysis, cluster analysis can serve as a key component in mixed-methods research. This article reports two studies. In the first study, we conduct simulations to test the accuracy of cluster assignment using three different clustering methods with binary data as produced when coding qualitative interviews. Results indicated that hierarchical clustering, K-means clustering, and latent class analysis produced similar levels of accuracy with binary data and that the accuracy of these methods did not decrease with samples as small as 50. Whereas the first study explores the feasibility of using common clustering methods with binary data, the second study provides a "real-world" example using data from a qualitative study of community leadership connected with a drug abuse prevention project. We discuss the implications of this approach for conducting prevention research, especially with small samples and culturally distinct communities. PMID:25946969
Galaxy cluster center detection methods with weak lensing
NASA Astrophysics Data System (ADS)
Simet, Melanie
The precise location of galaxy cluster centers is a persistent problem in weak lensing mass estimates and in interpretations of clusters in a cosmological context. In this work, we test methods of centroid determination from weak lensing data and examine the effects of such self-calibration on the measured masses. Drawing on lensing data from the Sloan Digital Sky Survey Stripe 82, a 275 square degree region of coadded data in the Southern Galactic Cap, together with a catalog of MaxBCG clusters, we show that halo substructure as well as shape noise and stochasticity in galaxy positions limit the precision of such a self-calibration (in the context of Stripe 82, to ˜ 500 h-1 kpc or larger) and bias the mass estimates around these points to a level that is likely unacceptable for the purposes of making cosmological measurements. We also project the usefulness of this technique in future surveys.
Multiple imputation methods for bivariate outcomes in cluster randomised trials.
DiazOrdaz, K; Kenward, M G; Gomes, M; Grieve, R
2016-09-10
Missing observations are common in cluster randomised trials. The problem is exacerbated when modelling bivariate outcomes jointly, as the proportion of complete cases is often considerably smaller than the proportion having either of the outcomes fully observed. Approaches taken to handling such missing data include the following: complete case analysis, single-level multiple imputation that ignores the clustering, multiple imputation with a fixed effect for each cluster and multilevel multiple imputation. We contrasted the alternative approaches to handling missing data in a cost-effectiveness analysis that uses data from a cluster randomised trial to evaluate an exercise intervention for care home residents. We then conducted a simulation study to assess the performance of these approaches on bivariate continuous outcomes, in terms of confidence interval coverage and empirical bias in the estimated treatment effects. Missing-at-random clustered data scenarios were simulated following a full-factorial design. Across all the missing data mechanisms considered, the multiple imputation methods provided estimators with negligible bias, while complete case analysis resulted in biased treatment effect estimates in scenarios where the randomised treatment arm was associated with missingness. Confidence interval coverage was generally in excess of nominal levels (up to 99.8%) following fixed-effects multiple imputation and too low following single-level multiple imputation. Multilevel multiple imputation led to coverage levels of approximately 95% throughout. © 2016 The Authors. Statistics in Medicine Published by John Wiley & Sons Ltd. PMID:26990655
Vortex clustering and universal scaling laws in two-dimensional quantum turbulence
NASA Astrophysics Data System (ADS)
Skaugen, Audun; Angheluta, Luiza
2016-03-01
We investigate numerically the statistics of quantized vortices in two-dimensional quantum turbulence using the Gross-Pitaevskii equation. We find that a universal -5 /3 scaling law in the turbulent energy spectrum is intimately connected with the vortex statistics, such as number fluctuations and vortex velocity, which is also characterized by a similar scaling behavior. The -5 /3 scaling law appearing in the power spectrum of vortex number fluctuations is consistent with the scenario of passive advection of isolated vortices by a turbulent superfluid velocity generated by like-signed vortex clusters. The velocity probability distribution of clustered vortices is also sensitive to spatial configurations, and exhibits a power-law tail distribution with a -5 /3 exponent.
Method of preparing size-selected metal clusters
Elam, Jeffrey W.; Pellin, Michael J.; Stair, Peter C.
2010-05-11
The invention provides a method for depositing catalytic clusters on a surface, the method comprising confining the surface to a controlled atmosphere; contacting the surface with catalyst containing vapor for a first period of time; removing the vapor from the controlled atmosphere; and contacting the surface with a reducing agent for a second period of time so as to produce catalyst-containing nucleation sites.
Entanglement percolation on a quantum internet with scale-free and clustering characters
Wu Liang; Zhu Shiqun
2011-11-15
The applicability of entanglement percolation protocol to real Internet structure is investigated. If the current Internet can be used directly in the quantum regime, the protocol can provide a way to establish long-distance entanglement when the links are pure nonmaximally entangled states. This applicability is primarily due to the combination of scale-free degree distribution and a high level of clustering, both of which are widely observed in many natural and artificial networks including the current Internet. It suggests that the topology of real Internet may play an important role in entanglement establishment.
Quantum Cloning of an Unknown 2-Atom State via Entangled Cluster States
NASA Astrophysics Data System (ADS)
Yu, L.-z.; Zhong, F.
2016-01-01
This paper presented a scheme for cloning a 2-atom state in the QED cavity with the help of Victor who is the state's preparer. The cloning scheme has two steps. In the first step, the scheme requires probabilistic teleportation of a 2-atom state that is unknown in advance, and uses a 4-atom cluster state as quantum channel. In the second step, perfect copies of the 2-atom entangled state may be realized with the assistance of Victor. The finding is that our scheme has two outstanding advantages: it is not sensitive to the cavity decay, and Bell state is easy to identify.
Quantum Cloning of an Unknown 2-Atom State via Entangled Cluster States
NASA Astrophysics Data System (ADS)
Yu, L.-z.; Zhong, F.
2016-06-01
This paper presented a scheme for cloning a 2-atom state in the QED cavity with the help of Victor who is the state's preparer. The cloning scheme has two steps. In the first step, the scheme requires probabilistic teleportation of a 2-atom state that is unknown in advance, and uses a 4-atom cluster state as quantum channel. In the second step, perfect copies of the 2-atom entangled state may be realized with the assistance of Victor. The finding is that our scheme has two outstanding advantages: it is not sensitive to the cavity decay, and Bell state is easy to identify.
Entanglement percolation on a quantum internet with scale-free and clustering characters
NASA Astrophysics Data System (ADS)
Wu, Liang; Zhu, Shiqun
2011-11-01
The applicability of entanglement percolation protocol to real Internet structure is investigated. If the current Internet can be used directly in the quantum regime, the protocol can provide a way to establish long-distance entanglement when the links are pure nonmaximally entangled states. This applicability is primarily due to the combination of scale-free degree distribution and a high level of clustering, both of which are widely observed in many natural and artificial networks including the current Internet. It suggests that the topology of real Internet may play an important role in entanglement establishment.
Bipartite quantum channels using multipartite cluster-type entangled coherent states
Munhoz, P. P.; Semiao, F. L.; Roversi, J. A.; Vidiella-Barranco, A.
2010-04-15
We propose a particular encoding for bipartite entangled states derived from multipartite cluster-type entangled coherent states (CTECSs). We investigate the effects of amplitude damping on the entanglement content of this bipartite state, as well as its usefulness as a quantum channel for teleportation. We find interesting relationships among the amplitude of the coherent states constituting the CTECSs, the number of subsystems forming the logical qubits (redundancy), and the extent to which amplitude damping affects the entanglement of the channel. For instance, in the sense of sudden death of entanglement, given a fixed value of the initial coherent state amplitude, the entanglement life span is shortened if redundancy is increased.
Solution of relativistic quantum optics problems using clusters of graphical processing units
Gordon, D.F. Hafizi, B.; Helle, M.H.
2014-06-15
Numerical solution of relativistic quantum optics problems requires high performance computing due to the rapid oscillations in a relativistic wavefunction. Clusters of graphical processing units are used to accelerate the computation of a time dependent relativistic wavefunction in an arbitrary external potential. The stationary states in a Coulomb potential and uniform magnetic field are determined analytically and numerically, so that they can used as initial conditions in fully time dependent calculations. Relativistic energy levels in extreme magnetic fields are recovered as a means of validation. The relativistic ionization rate is computed for an ion illuminated by a laser field near the usual barrier suppression threshold, and the ionizing wavefunction is displayed.
Dynamic Multiscale Quantum Mechanics/Electromagnetics Simulation Method.
Meng, Lingyi; Yam, ChiYung; Koo, SiuKong; Chen, Quan; Wong, Ngai; Chen, GuanHua
2012-04-10
A newly developed hybrid quantum mechanics and electromagnetics (QM/EM) method [Yam et al. Phys. Chem. Chem. Phys.2011, 13, 14365] is generalized to simulate the real time dynamics. Instead of the electric and magnetic fields, the scalar and vector potentials are used to integrate Maxwell's equations in the time domain. The TDDFT-NEGF-EOM method [Zheng et al. Phys. Rev. B2007, 75, 195127] is employed to simulate the electronic dynamics in the quantum mechanical region. By allowing the penetration of a classical electromagnetic wave into the quantum mechanical region, the electromagnetic wave for the entire simulating region can be determined consistently by solving Maxwell's equations. The transient potential distributions and current density at the interface between quantum mechanical and classical regions are employed as the boundary conditions for the quantum mechanical and electromagnetic simulations, respectively. Charge distribution, current density, and potentials at different temporal steps and spatial scales are integrated seamlessly within a unified computational framework. PMID:26596737
Realizing All s o (N )1 Quantum Criticalities in Symmetry Protected Cluster Models
NASA Astrophysics Data System (ADS)
Lahtinen, Ville; Ardonne, Eddy
2015-12-01
We show that all s o (N )1 universality class quantum criticalities emerge when one-dimensional generalized cluster models are perturbed with Ising or Zeeman terms. Each critical point is described by a low-energy theory of N linearly dispersing fermions, whose spectrum we show to precisely match the prediction by s o (N )1 conformal field theory. Furthermore, by an explicit construction we show that all the cluster models are dual to nonlocally coupled transverse field Ising chains, with the universality of the s o (N )1 criticality manifesting itself as N of these chains becoming critical. This duality also reveals that the symmetry protection of cluster models arises from the underlying Ising symmetries and it enables the identification of local representations for the primary fields of the s o (N )1 conformal field theories. For the simplest and experimentally most realistic case that corresponds to the original one-dimensional cluster model with local three-spin interactions, our results show that the s u (2 )2≃s o (3 )1 Wess-Zumino-Witten model can emerge in a local, translationally invariant, and Jordan-Wigner solvable spin-1 /2 model.
Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanics
NASA Astrophysics Data System (ADS)
Sharma, Sandeep; Sivalingam, Kantharuban; Neese, Frank; Chan, Garnet Kin-Lic
2014-10-01
Iron-sulfur clusters are a universal biological motif. They carry out electron transfer, redox chemistry and even oxygen sensing, in diverse processes including nitrogen fixation, respiration and photosynthesis. Their low-lying electronic states are key to their remarkable reactivity, but they cannot be directly observed. Here, we present the first ever quantum calculation of the electronic levels of [2Fe-2S] and [4Fe-4S] clusters free from any model assumptions. Our results highlight the limitations of long-standing models of their electronic structure. In particular, we demonstrate that the widely used Heisenberg double exchange model underestimates the number of states by one to two orders of magnitude, which can conclusively be traced to the absence of Fe dd excitations, thought to be important in these clusters. Furthermore, the electronic energy levels of even the same spin are dense on the scale of vibrational fluctuations and this provides a natural explanation for the ubiquity of these clusters in catalysis in nature.
Electron density of states of Fe-based superconductors: Quantum trajectory Monte Carlo method
NASA Astrophysics Data System (ADS)
Kashurnikov, V. A.; Krasavin, A. V.; Zhumagulov, Ya. V.
2016-03-01
The spectral and total electron densities of states in two-dimensional FeAs clusters, which simulate iron-based superconductors, have been calculated using the generalized quantum Monte Carlo algorithm within the full two-orbital model. Spectra have been reconstructed by solving the integral equation relating the Matsubara Green's function and spectral density by the method combining the gradient descent and Monte Carlo algorithms. The calculations have been performed for clusters with dimensions up to 10 × 10 FeAs cells. The profiles of the Fermi surface for the entire Brillouin zone have been presented in the quasiparticle approximation. Data for the total density of states near the Fermi level have been obtained. The effect of the interaction parameter, size of the cluster, and temperature on the spectrum of excitations has been studied.
A method of extracting operating parameters of a quantum circuit
NASA Astrophysics Data System (ADS)
Sete, Eyob A.; Block, Maxwell; Scheer, Michael; Zanoci, Cris; Vahidpour, Mehrnoosh; Thompson, Dane; Rigetti, Chad
Rigorous simulation-driven design methods are an essential component of traditional integrated circuit design. We adapt these techniques to the design and development of superconducting quantum integrated circuits by combining classical finite element analysis in the microwave domain with Brune circuit synthesis by Solgun [PhD thesis 2014] and BKD Hamiltonian analysis by Burkard et al. [Phys. Rev. B 69, 064503 (2004)]. Using the Hamiltonian of the quantum circuit, constructed using the synthesized equivalent linear circuit and the nonlinear Josephson junctions' contributions, we extract operating parameters of the quantum circuit such as resonance coupling strength, dispersive shift, qubit anharmonicitiy, and decoherence rates for single-and multi-port quantum circuits. This approach has been experimentally validated and allows the closed-loop iterative simulation-driven development of quantum information processing devices.
Unbiased methods for removing systematics from galaxy clustering measurements
NASA Astrophysics Data System (ADS)
Elsner, Franz; Leistedt, Boris; Peiris, Hiranya V.
2016-02-01
Measuring the angular clustering of galaxies as a function of redshift is a powerful method for extracting information from the three-dimensional galaxy distribution. The precision of such measurements will dramatically increase with ongoing and future wide-field galaxy surveys. However, these are also increasingly sensitive to observational and astrophysical contaminants. Here, we study the statistical properties of three methods proposed for controlling such systematics - template subtraction, basic mode projection, and extended mode projection - all of which make use of externally supplied template maps, designed to characterize and capture the spatial variations of potential systematic effects. Based on a detailed mathematical analysis, and in agreement with simulations, we find that the template subtraction method in its original formulation returns biased estimates of the galaxy angular clustering. We derive closed-form expressions that should be used to correct results for this shortcoming. Turning to the basic mode projection algorithm, we prove it to be free of any bias, whereas we conclude that results computed with extended mode projection are biased. Within a simplified setup, we derive analytical expressions for the bias and discuss the options for correcting it in more realistic configurations. Common to all three methods is an increased estimator variance induced by the cleaning process, albeit at different levels. These results enable unbiased high-precision clustering measurements in the presence of spatially varying systematics, an essential step towards realizing the full potential of current and planned galaxy surveys.
Hybrid QTAIM and electrostatic potential-based quantum topology phase diagrams for water clusters.
Kumar, Anmol; Gadre, Shridhar R; Chenxia, Xiao; Tianlv, Xu; Kirk, Steven Robert; Jenkins, Samantha
2015-06-21
The topological diversity of sets of isomers of water clusters (W = H2O)n, 7 ≤ n ≤ 10, is analyzed employing the scalar fields of total electronic charge density ρ(r) and the molecular electrostatic potential (MESP). The features uncovered by the MESP are shown to be complementary to those revealed by the theory of atoms in molecules (QTAIM) analysis. The MESP is known to exhibit the electron localizations such as lone pairs that are central to water cluster behavior. Therefore, a 'hybrid' QTAIM and MESP quantum topology phase diagram (QTPD) for Wn, 7 ≤ n ≤ 10, is introduced in addition to the QTPD. The 'spanning' QTPD with upper and lower bounds is constructed from the solutions of the Poincaré-Hopf relation involving the non-degenerate critical points. The changing subtle balance between the planar and three dimensional character of the growing water clusters Wn, 4 ≤ n ≤ 10, is revealed. Characterization of the structure of the QTPDs, possible with new tools, demonstrated the migration of the position of the global minimum on the spanning QTPD from the lower bound to upper bound as the Wn, 4 ≤ n ≤ 10, cluster grows in size. Differences in the structure of the QTPD are found between the clusters containing even versus odd monomers for Wn, n = 7-10. The energetic stability of the clusters which possess even number of monomers viz. n = 8, 10 is higher than that of the n = 7, 9 clusters due to relatively higher numbers of hydrogen-bond BCPs in the n = 8, 10 clusters, in agreement with energetic results reported in the literature. A 'hybrid' QTPD is created from a new chemical relation bHB + l ≥ 2n for Wn that relates the number of hydrogen-bond bond critical points (bHB) with the number of oxygen lone pairs exclusively specified by the negative valued MESP (3,+3) critical points (l). The topologies of the subset bHB + l = 2n for Wn, point the way to the discovery of unknown 'missing' lower energy isomers. A discussion of the relative merits and
Collocation method for fractional quantum mechanics
Amore, Paolo; Hofmann, Christoph P.; Saenz, Ricardo A.; Fernandez, Francisco M.
2010-12-15
We show that it is possible to obtain numerical solutions to quantum mechanical problems involving a fractional Laplacian, using a collocation approach based on little sinc functions, which discretizes the Schroedinger equation on a uniform grid. The different boundary conditions are naturally implemented using sets of functions with the appropriate behavior. Good convergence properties are observed. A comparison with results based on a Wentzel-Kramers-Brillouin analysis is performed.
Exploring Function Prediction in Protein Interaction Networks via Clustering Methods
Trivodaliev, Kire; Bogojeska, Aleksandra; Kocarev, Ljupco
2014-01-01
Complex networks have recently become the focus of research in many fields. Their structure reveals crucial information for the nodes, how they connect and share information. In our work we analyze protein interaction networks as complex networks for their functional modular structure and later use that information in the functional annotation of proteins within the network. We propose several graph representations for the protein interaction network, each having different level of complexity and inclusion of the annotation information within the graph. We aim to explore what the benefits and the drawbacks of these proposed graphs are, when they are used in the function prediction process via clustering methods. For making this cluster based prediction, we adopt well established approaches for cluster detection in complex networks using most recent representative algorithms that have been proven as efficient in the task at hand. The experiments are performed using a purified and reliable Saccharomyces cerevisiae protein interaction network, which is then used to generate the different graph representations. Each of the graph representations is later analysed in combination with each of the clustering algorithms, which have been possibly modified and implemented to fit the specific graph. We evaluate results in regards of biological validity and function prediction performance. Our results indicate that the novel ways of presenting the complex graph improve the prediction process, although the computational complexity should be taken into account when deciding on a particular approach. PMID:24972109
Fast synthesize ZnO quantum dots via ultrasonic method.
Yang, Weimin; Zhang, Bing; Ding, Nan; Ding, Wenhao; Wang, Lixi; Yu, Mingxun; Zhang, Qitu
2016-05-01
Green emission ZnO quantum dots were synthesized by an ultrasonic sol-gel method. The ZnO quantum dots were synthesized in various ultrasonic temperature and time. Photoluminescence properties of these ZnO quantum dots were measured. Time-resolved photoluminescence decay spectra were also taken to discover the change of defects amount during the reaction. Both ultrasonic temperature and time could affect the type and amount of defects in ZnO quantum dots. Total defects of ZnO quantum dots decreased with the increasing of ultrasonic temperature and time. The dangling bonds defects disappeared faster than the optical defects. Types of optical defects first changed from oxygen interstitial defects to oxygen vacancy and zinc interstitial defects. Then transformed back to oxygen interstitial defects again. The sizes of ZnO quantum dots would be controlled by both ultrasonic temperature and time as well. That is, with the increasing of ultrasonic temperature and time, the sizes of ZnO quantum dots first decreased then increased. Moreover, concentrated raw materials solution brought larger sizes and more optical defects of ZnO quantum dots. PMID:26611814
Bondar, N. V. Brodyn, M. S.
2012-05-15
The results of studies of samples containing ZnSe quantum dots with a density corresponding to or considerably higher than the exciton percolation threshold, at which quantum dots form conglomerates, are reported. Excitonic emission from a percolation cluster of bound quantum dots as a fractal object is observed for the first time. Analysis of the structure of the photoluminescence spectra shows that the spectra are determined by the contribution of exciton states that belong to different structural elements of the percolation cluster, specifically, to the skeleton (backbone), dangling (dead) ends, and internal hollow spaces. A qualitative model is proposed to interpret the dependence of the exciton energy in these structural elements on the concentration of quantum dots in the material.
Self-organized formation of quantum dots of a material on a substrate
Zhang, Zhenyu; Wendelken, John F.; Chang, Ming-Che; Pai, Woei Wu
2001-01-01
Systems and methods are described for fabricating arrays of quantum dots. A method for making a quantum dot device, includes: forming clusters of atoms on a substrate; and charging the clusters of atoms such that the clusters of atoms repel one another. The systems and methods provide advantages because the quantum dots can be ordered with regard to spacing and/or size.
Solid oxide fuel cell anode image segmentation based on a novel quantum-inspired fuzzy clustering
NASA Astrophysics Data System (ADS)
Fu, Xiaowei; Xiang, Yuhan; Chen, Li; Xu, Xin; Li, Xi
2015-12-01
High quality microstructure modeling can optimize the design of fuel cells. For three-phase accurate identification of Solid Oxide Fuel Cell (SOFC) microstructure, this paper proposes a novel image segmentation method on YSZ/Ni anode Optical Microscopic (OM) images. According to Quantum Signal Processing (QSP), the proposed approach exploits a quantum-inspired adaptive fuzziness factor to adaptively estimate the energy function in the fuzzy system based on Markov Random Filed (MRF). Before defuzzification, a quantum-inspired probability distribution based on distance and gray correction is proposed, which can adaptively adjust the inaccurate probability estimation of uncertain points caused by noises and edge points. In this study, the proposed method improves accuracy and effectiveness of three-phase identification on the micro-investigation. It provides firm foundation to investigate the microstructural evolution and its related properties.
Jose, Meera Sakthivel, T. Chandran, Hrisheekesh T. Nivea, R. Gunasekaran, V.
2014-10-15
In this work, undoped and Ag-doped ZnS quantum dots were synthesized using various chemical methods. The products were characterized using X-ray diffraction (XRD), UV-visible spectroscopy and Photoluminescence spectroscopy. Our results revealed that the size of the as-prepared samples range from 1–6 nm in diameter and have a cubic zinc-blende structure. Also, we observed the emission of different wavelength of light from different sized quantum dots of the same material due to quantum confinement effect. The results will be presented in detail and ZnS can be a potential candidate for optical device development and applications.
First-principles, quantum-mechanical simulations of electron solvation by a water cluster
Herbert, John M.; Head-Gordon, Martin
2006-01-01
Despite numerous experiments and static electronic structure calculations, the nature of hydrated-electron clusters, (H2O)n−, remains poorly understood. Here, we introduce a hybrid ab initio molecular dynamics scheme, balancing accuracy against feasibility, to simulate vibrational and photoelectron spectra of (H2O)n−, treating all electrons quantum-mechanically. This methodology provides a computational tool for understanding the spectra of weakly bound and supramolecular anions and for elucidating the fingerprint of dynamics in these spectra. Simulations of (H2O)4− provide quantitative agreement with experimental spectra and furnish direct evidence of the nonequilibrium nature of the cluster ensemble that is probed experimentally. The simulations also provide an estimate of the cluster temperature (T ≈ 150–200 K) that is not available from experiment alone. The “double acceptor” electron-binding motif is found to be highly stable with respect to thermal fluctuations, even at T = 300 K, whereas the extra electron stabilizes what would otherwise be unfavorable water configurations. PMID:16973747
Stepwise Assembly and Characterization of DNA Linked Two-Color Quantum Dot Clusters.
Coopersmith, Kaitlin; Han, Hyunjoo; Maye, Mathew M
2015-07-14
The DNA-mediated self-assembly of multicolor quantum dot (QD) clusters via a stepwise approach is described. The CdSe/ZnS QDs were synthesized and functionalized with an amphiphilic copolymer, followed by ssDNA conjugation. At each functionalization step, the QDs were purified via gradient ultracentrifugation, which was found to remove excess polymer and QD aggregates, allowing for improved conjugation yields and assembly reactivity. The QDs were then assembled and disassembled in a stepwise manner at a ssDNA functionalized magnetic colloid, which provided a convenient way to remove unreacted QDs and ssDNA impurities. After assembly/disassembly, the clusters' optical characteristics were studied by fluorescence spectroscopy and the assembly morphology and stoichiometry was imaged via electron microscopy. The results indicate that a significant amount of QD-to-QD energy transfer occurred in the clusters, which was studied as a function of increasing acceptor-to-donor ratios, resulting in increased QD acceptor emission intensities compared to controls. PMID:26086169
Saltstone, R; Fraboni, M
1990-11-01
This study utilized the four most commonly employed clustering techniques (CLINK, SLINK, UPGMA, and Ward's) to illustrate the dissimilarity of cluster group membership (based upon short-form MMPI scale scores and a measure of alcohol dependency) between partitions in a sample of 113 impaired driving offenders. Results, examined with the Rand index of cluster comparison, demonstrated that cluster group membership can be so different between alternative clustering methods as to equal chance assignment. Cautions are given with regard to the use of cluster analysis for other than exploratory work. In particular, psychologists are cautioned against attempting to use cluster analysis based upon personality inventory scores (which can never be wholly reliable or discrete) for patient classification. PMID:2286695
NASA Astrophysics Data System (ADS)
Yoshitake, Junki; Nasu, Joji; Motome, Yukitoshi
The quantum spin liquid, which does not show any long-range ordering down to the lowest temperature, has attracted broad interest as a new quantum state of matter. Since the ground state of the Kitaev model was shown to be a quantum spin liquid in two dimensions, there has been an explosion in both theoretical and experimental studies. Nevertheless, dynamical properties at finite temperatures remain a challenge, despite the relevance to analysis of recent experiments for Ir and Ru compounds. In this contribution, we address this problem by using the cluster dynamical mean-field approximation, which we newly develop on the basis of the Majorana fermion representation. Using the continuous-time quantum Monte Carlo method for the impurity solver, we calculate the magnetic susceptibility, dynamical spin structure factor, and relaxation time in the nuclear magnetic resonance. We find that these quantities show peculiar temperature dependences in the paramagnetic state when approaching the quantum spin liquid by decreasing temperature, which reflects the fractionalization of quantum spins. We will discuss the results while changing the anisotropy and sign (ferro/antiferro) of the exchange interactions, in comparison with experiments.
NASA Astrophysics Data System (ADS)
Dallaire-Demers, Pierre-Luc; Wilhelm, Frank K.
2016-03-01
Many phenomena of strongly correlated materials are encapsulated in the Fermi-Hubbard model whose thermodynamic properties can be computed from its grand-canonical potential. In general, there is no closed-form expression of the grand-canonical potential for lattices of more than one spatial dimension, but solutions can be numerically approximated using cluster methods. To model long-range effects such as order parameters, a powerful method to compute the cluster's Green's function consists of finding its self-energy through a variational principle. This allows the possibility of studying various phase transitions at finite temperature in the Fermi-Hubbard model. However, a classical cluster solver quickly hits an exponential wall in the memory (or computation time) required to store the computation variables. Here it is shown theoretically that the cluster solver can be mapped to a subroutine on a quantum computer whose quantum memory usage scales linearly with the number of orbitals in the simulated cluster and the number of measurements scales quadratically. A quantum computer with a few tens of qubits could therefore simulate the thermodynamic properties of complex fermionic lattices inaccessible to classical supercomputers.
Super pixel density based clustering automatic image classification method
NASA Astrophysics Data System (ADS)
Xu, Mingxing; Zhang, Chuan; Zhang, Tianxu
2015-12-01
The image classification is an important means of image segmentation and data mining, how to achieve rapid automated image classification has been the focus of research. In this paper, based on the super pixel density of cluster centers algorithm for automatic image classification and identify outlier. The use of the image pixel location coordinates and gray value computing density and distance, to achieve automatic image classification and outlier extraction. Due to the increased pixel dramatically increase the computational complexity, consider the method of ultra-pixel image preprocessing, divided into a small number of super-pixel sub-blocks after the density and distance calculations, while the design of a normalized density and distance discrimination law, to achieve automatic classification and clustering center selection, whereby the image automatically classify and identify outlier. After a lot of experiments, our method does not require human intervention, can automatically categorize images computing speed than the density clustering algorithm, the image can be effectively automated classification and outlier extraction.
Adapted G-mode Clustering Method applied to Asteroid Taxonomy
NASA Astrophysics Data System (ADS)
Hasselmann, Pedro H.; Carvano, Jorge M.; Lazzaro, D.
2013-11-01
The original G-mode was a clustering method developed by A. I. Gavrishin in the late 60's for geochemical classification of rocks, but was also applied to asteroid photometry, cosmic rays, lunar sample and planetary science spectroscopy data. In this work, we used an adapted version to classify the asteroid photometry from SDSS Moving Objects Catalog. The method works by identifying normal distributions in a multidimensional space of variables. The identification starts by locating a set of points with smallest mutual distance in the sample, which is a problem when data is not planar. Here we present a modified version of the G-mode algorithm, which was previously written in FORTRAN 77, in Python 2.7 and using NumPy, SciPy and Matplotlib packages. The NumPy was used for array and matrix manipulation and Matplotlib for plot control. The Scipy had a import role in speeding up G-mode, Scipy.spatial.distance.mahalanobis was chosen as distance estimator and Numpy.histogramdd was applied to find the initial seeds from which clusters are going to evolve. Scipy was also used to quickly produce dendrograms showing the distances among clusters. Finally, results for Asteroids Taxonomy and tests for different sample sizes and implementations are presented.
Scattering of universal fermionic clusters in the resonating group method
NASA Astrophysics Data System (ADS)
Naidon, Pascal; Endo, Shimpei; García-García, Antonio M.
2016-02-01
Mixtures of polarized fermions of two different masses can form weakly bound clusters, such as dimers and trimers, that are universally described by the scattering length between the heavy and light fermions. We use the resonating group method to investigate the low-energy scattering processes involving dimers or trimers. The method reproduces approximately the known particle–dimer and dimer–dimer scattering lengths. We use it to estimate the trimer–trimer scattering length, which is presently unknown, and find it to be positive.
Time-dependent coupled-cluster method for atomic nuclei
Pigg, David A; Hagen, Gaute; Nam, Hai Ah; Papenbrock, Thomas F
2012-01-01
We study time-dependent coupled-cluster theory in the framework of nuclear physics. Based on Kvaal's bi-variational formulation of this method [S. Kvaal, arXiv:1201.5548], we explicitly demonstrate that observables that commute with the Hamiltonian are conserved under time evolution. We explore the role of the energy and of the similarity-transformed Hamiltonian under real and imaginary time evolution and relate the latter to similarity renormalization group transformations. Proof-of-principle computations of He-4 and O-16 in small model spaces, and computations of the Lipkin model illustrate the capabilities of the method
NASA Technical Reports Server (NTRS)
Kikuchi, Hideaki; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya; Shimojo, Fuyuki; Saini, Subhash
2003-01-01
Scalability of a low-cost, Intel Xeon-based, multi-Teraflop Linux cluster is tested for two high-end scientific applications: Classical atomistic simulation based on the molecular dynamics method and quantum mechanical calculation based on the density functional theory. These scalable parallel applications use space-time multiresolution algorithms and feature computational-space decomposition, wavelet-based adaptive load balancing, and spacefilling-curve-based data compression for scalable I/O. Comparative performance tests are performed on a 1,024-processor Linux cluster and a conventional higher-end parallel supercomputer, 1,184-processor IBM SP4. The results show that the performance of the Linux cluster is comparable to that of the SP4. We also study various effects, such as the sharing of memory and L2 cache among processors, on the performance.
Xu, Shanshan; Rephaeli, Eden; Fan, Shanhui
2013-11-27
We consider a general class of integrated quantum systems where photon-photon interaction occurs in a quantum device that is localized in space. Using techniques that are closely related to cluster decomposition principles in quantum field theory, we provide a general constraint on the analytic properties of a two-photon S matrix in this class of systems. We also show that the photon-photon interaction in these systems inevitably leads to frequency mixing and entanglement and that frequencies of the single photons cannot be preserved in these systems. PMID:24329447
NASA Astrophysics Data System (ADS)
Wang, Tai-Chi; Phoa, Frederick Kin Hing
2016-03-01
Community/cluster is one of the most important features in social networks. Many cluster detection methods were proposed to identify such an important pattern, but few were able to identify the statistical significance of the clusters by considering the likelihood of network structure and its attributes. Based on the definition of clustering, we propose a scanning method, originated from analyzing spatial data, for identifying clusters in social networks. Since the properties of network data are more complicated than those of spatial data, we verify our method's feasibility via simulation studies. The results show that the detection powers are affected by cluster sizes and connection probabilities. According to our simulation results, the detection accuracy of structure clusters and both structure and attribute clusters detected by our proposed method is better than that of other methods in most of our simulation cases. In addition, we apply our proposed method to some empirical data to identify statistically significant clusters.
Method for adding nodes to a quantum key distribution system
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.
Numerical matrix method for quantum periodic potentials
NASA Astrophysics Data System (ADS)
Le Vot, Felipe; Meléndez, Juan J.; Yuste, Santos B.
2016-06-01
A numerical matrix methodology is applied to quantum problems with periodic potentials. The procedure consists essentially in replacing the true potential by an alternative one, restricted by an infinite square well, and in expressing the wave functions as finite superpositions of eigenfunctions of the infinite well. A matrix eigenvalue equation then yields the energy levels of the periodic potential within an acceptable accuracy. The methodology has been successfully used to deal with problems based on the well-known Kronig-Penney (KP) model. Besides the original model, these problems are a dimerized KP solid, a KP solid containing a surface, and a KP solid under an external field. A short list of additional problems that can be solved with this procedure is presented.
Quantum methods for clock synchronization: Beating the standard quantum limit without entanglement
Burgh, Mark de; Bartlett, Stephen D.
2005-10-15
We introduce methods for clock synchronization that make use of the adiabatic exchange of nondegenerate two-level quantum systems: ticking qubits. Schemes involving the exchange of N independent qubits with frequency {omega} give a synchronization accuracy that scales as ({omega}{radical}(N)){sup -1}--i.e., as the standard quantum limit. We introduce a protocol that makes use of N{sub c} coherent exchanges of a single qubit at frequency {omega}, leading to an accuracy that scales as ({omega}N{sub c}){sup -1} ln N{sub c}. This protocol beats the standard quantum limit without the use of entanglement, and we argue that this scaling is the fundamental limit for clock synchronization allowed by quantum mechanics. We analyze the performance of these protocols when used with a lossy channel.0.
NASA Astrophysics Data System (ADS)
Thapliyal, Kishore; Verma, Amit; Pathak, Anirban
2015-12-01
Recently, a large number of protocols for bidirectional controlled state teleportation (BCST) have been proposed using n-qubit entangled states (nin {5,6,7}) as quantum channel. Here, we propose a general method of selecting multiqubit (n>4) quantum channels suitable for BCST and show that all the channels used in the existing protocols of BCST can be obtained using the proposed method. Further, it is shown that the quantum channels used in the existing protocols of BCST form only a negligibly small subset of the set of all the quantum channels that can be constructed using the proposed method to implement BCST. It is also noted that all these quantum channels are also suitable for controlled bidirectional remote state preparation. Following the same logic, methods for selecting quantum channels for other controlled quantum communication tasks, such as controlled bidirectional joint remote state preparation and controlled quantum dialogue, are also provided.
Exploitation of semantic methods to cluster pharmacovigilance terms.
Dupuch, Marie; Dupuch, Laëtitia; Hamon, Thierry; Grabar, Natalia
2014-01-01
Pharmacovigilance is the activity related to the collection, analysis and prevention of adverse drug reactions (ADRs) induced by drugs. This activity is usually performed within dedicated databases (national, European, international...), in which the ADRs declared for patients are usually coded with a specific controlled terminology MedDRA (Medical Dictionary for Drug Regulatory Activities). Traditionally, the detection of adverse drug reactions is performed with data mining algorithms, while more recently the groupings of close ADR terms are also being exploited. The Standardized MedDRA Queries (SMQs) have become a standard in pharmacovigilance. They are created manually by international boards of experts with the objective to group together the MedDRA terms related to a given safety topic. Within the MedDRA version 13, 84 SMQs exist, although several important safety topics are not yet covered. The objective of our work is to propose an automatic method for assisting the creation of SMQs using the clustering of semantically close MedDRA terms. The experimented method relies on semantic approaches: semantic distance and similarity algorithms, terminology structuring methods and term clustering. The obtained results indicate that the proposed unsupervised methods appear to be complementary for this task, they can generate subsets of the existing SMQs and make this process systematic and less time consuming. PMID:24739596
MHCcluster, a method for functional clustering of MHC molecules.
Thomsen, Martin; Lundegaard, Claus; Buus, Søren; Lund, Ole; Nielsen, Morten
2013-09-01
The identification of peptides binding to major histocompatibility complexes (MHC) is a critical step in the understanding of T cell immune responses. The human MHC genomic region (HLA) is extremely polymorphic comprising several thousand alleles, many encoding a distinct molecule. The potentially unique specificities remain experimentally uncharacterized for the vast majority of HLA molecules. Likewise, for nonhuman species, only a minor fraction of the known MHC molecules have been characterized. Here, we describe a tool, MHCcluster, to functionally cluster MHC molecules based on their predicted binding specificity. The method has a flexible web interface that allows the user to include any MHC of interest in the analysis. The output consists of a static heat map and graphical tree-based visualizations of the functional relationship between MHC variants and a dynamic TreeViewer interface where both the functional relationship and the individual binding specificities of MHC molecules are visualized. We demonstrate that conventional sequence-based clustering will fail to identify the functional relationship between molecules, when applied to MHC system, and only through the use of the predicted binding specificity can a correct clustering be found. Clustering of prevalent HLA-A and HLA-B alleles using MHCcluster confirms the presence of 12 major specificity groups (supertypes) some however with highly divergent specificities. Importantly, some HLA molecules are shown not to fit any supertype classification. Also, we use MHCcluster to show that chimpanzee MHC class I molecules have a reduced functional diversity compared to that of HLA class I molecules. MHCcluster is available at www.cbs.dtu.dk/services/MHCcluster-2.0. PMID:23775223
A Method of Clustering Persons' Profiles for Counseling
ERIC Educational Resources Information Center
Keat, Donald B., II; Hackman, Roy B.
1972-01-01
Individuals were grouped into person clusters on the basis of the similarity of their inventory profiles. In any particular profile cluster, homogeneous groups (by curriculum areas) of individuals tend to group into attraction patterns (presence in profile cluster) and avoidance patterns (absence from profile cluster). (Author)
NASA Astrophysics Data System (ADS)
Golub, P.; Doroshenko, I.; Pogorelov, V.
2014-05-01
The specific peculiarities of alcohols such as heightened viscosity, boiling temperature and surface tension can be explained by the capability of their molecules to form relatively stable associates named clusters due to hydrogen bonding. In present work the stability of different chain-like and cyclic clusters of methanol, ethanol, 1-propanol, 1-butanol, 1-pentanol and 1-hexanol was investigated by means of quantum-chemical simulation and particular by recently developed DFT exchange-correlation functional M06-2X. The relative stability of the cluster structure was evaluated by the total energy per molecule at low temperatures (where all alcohols exist in solid state) and by the changing of the free Gibbs energy upon cluster formation at the room temperature. For the verification of revealed results the conformity of calculated IR spectra of the most stable cluster structures with the experimental IR spectra at different temperatures was analyzed.
NASA Astrophysics Data System (ADS)
Dallaire-Demers, Pierre-Luc; Wilhelm-Mauch, Frank
Many phenomena of strongly correlated materials are encapsulated in the Fermi-Hubbard model whose thermodynamic properties can be computed from its grand canonical potential. In general, there is no closed form expression of the grand canonical potential for lattices of more than one spatial dimension, but solutions can be approximated with cluster perturbation theory. To model long-range effects such as order parameters, a powerful method to compute the cluster's Green's function consists in finding its self-energy through a variational principle. This opens the possibility of studying various phase transitions at finite temperature in the Fermi-Hubbard model. However, a classical cluster solver quickly hits an exponential wall in the memory (or computation time) required to store the computation variables. Here it is shown theoretically that that the cluster solver can be mapped to a subroutine on a quantum computer whose quantum memory scales as the number of orbitals in the simulated cluster. A quantum computer with a few tens of qubits could therefore simulate the thermodynamic properties of complex fermionic lattices inaccessible to classical supercomputers.
Quantum chemical calculation of the equilibrium structures of small metal atom clusters
NASA Technical Reports Server (NTRS)
Kahn, L. R.
1981-01-01
The application of ab initio quantum mechanical approaches in the study of metal atom clusters requires simplifying techniques that do not compromise the reliability of the calculations. Various aspects of the implementation of the effective core potential (ECP) technique for the removal of the metal atom core electrons from the calculation were examined. The ECP molecular integral formulae were modified to bring out the shell characteristics as a first step towards fulfilling the increasing need to speed up the computation of the ECP integrals. Work on the relationships among the derivatives of the molecular integrals that extends some of the techniques pioneered by Komornicki for the calculation of the gradients of the electronic energy was completed and a formulation of the ECP approach that quite naturally unifies the various state-of-the-art "shape- and Hamiltonian-consistent" techniques was discovered.
Bond additivity corrections for quantum chemistry methods
Melius, C.F.; Allendorf, M.D.
2000-03-23
New bond additivity correction (BAC) methods have been developed for the G2 method, BAC-G2, as well as for a hybrid density functional theory (DFT) Moller-Plesset (MP)2 method, BAC-hybrid. These BAC methods use a new form of BAC corrections, involving atomic, molecular, and bond-wise additive terms. These terms enable one to treat positive and negative ions as well as neutrals. The BAC-G2 method reduces errors in the G2 method due to nearest-neighbor bonds. The parameters within the BAC-G2 method only depend on atom types. Thus the BAC-G2 method can be used to determine the parameters needed by BAC methods involving lower levels of theory, such as BAC-hybrid and BAC-MP4. The BAC-hybrid method is expected to scale well for large molecules. The BAC-hybrid method uses the differences between the DFT and MP2 predictions as an indication of the method's accuracy, whereas the BAC-G2 method uses its internal methods (G1 and G2MP2) to accomplish this. A statistical analysis of the error in each of the methods is presented on the basis of calculations performed for large sets (more than 120) of molecules.
NASA Astrophysics Data System (ADS)
Lv, Zhen-Long; Cheng, Yan; Chen, Xiang-Rong; Cai, Ling-Cang
2015-05-01
As a microscopic model to study ionized water, cationic water clusters are hot research subjects in these days, which also has many unique properties compared with their neutral counterparts. Here, the isomers of (H2O)4+ cluster were searched by using particle swarm optimization method with the help of quantum chemical calculations. Eighteen stable candidates were obtained after optimization performed at the MP2/aug-cc-pVDZ level. Their relative Gibbs free energies below 350 K, the infrared spectra of the five lowest energy isomers and the electronic characteristics of the representative isomers were investigated. For these isomers, the effect of the zero point vibrational energies, the relationship between the schemes of the isomers and their energies, and the constituents of the most important orbitals were studied, which provide us with much information for further studying this kind of clusters.
A Multiple-Methods Approach to the Investigation of WAIS-R Constructs Employing Cluster Analysis.
ERIC Educational Resources Information Center
Fraboni, Maryann; And Others
1989-01-01
Seven hierarchical clustering methods were applied to the Wechsler Adult Intelligence Scale-Revised (WAIS-R) scores of 121 medical rehabilitation clients to investigate the possibility of method-dependent results and determine the stability of the clusters. This multiple-methods cluster analysis suggests that the underlying constructs of the…
Georgescu, Ionuţ; Mandelshtam, Vladimir A
2011-10-21
The variational Gaussian wavepacket (VGW) approximation provides an alternative to path integral Monte Carlo for the computation of thermodynamic properties of many-body systems at thermal equilibrium. It provides a direct access to the thermal density matrix and is particularly efficient for Monte Carlo approaches, as for an N-body system it operates in a non-inflated 3N-dimensional configuration space. Here, we greatly accelerate the VGW method by retaining only the relevant short-range correlations in the (otherwise full) 3N × 3N Gaussian width matrix without sacrificing the accuracy of the fully coupled VGW method. This results in the reduction of the original O(N(3)) scaling to O(N(2)). The fast-VGW method is then applied to quantum Lennard-Jones clusters with sizes up to N = 6500 atoms. Following Doye and Calvo [JCP 116, 8307 (2002)] we study the competition between the icosahedral and decahedral structural motifs in Ne(N) clusters as a function of N. PMID:22029296
NASA Astrophysics Data System (ADS)
Song, Fengqi; Han, Junhao; Wang, Baigeng; Wang, Guanghou; Nanjing Team
2014-03-01
The surface decoration of graphene offers great opportunities because graphene is a fully open system. Functional defects, p/n type doping, spin polarization, and additional spin-orbit interactions can be introduced when atoms are absorbed from an external source. Researchers are even considering inducing topologically nontrivial gaps inside the Dirac cone. Despite the potential advances, however, an important problem remains that surface absorption, along with introducing the required functionality, induces additional electronic scattering Such scattering may suppress the coherence of the Dirac fermions and may even disable these desired quantum states. Here we report on the unexpected increase of the dephasing lengths of a graphene sheet caused by the deposition of Pd nanoclusters, demonstrated by weak localization measurements. The dephasing lengths reached saturated values at low temperatures, essentially related to zero-temperature dephasing. The temperature-dependent dephasing was described by 1/(TlnT) and the saturated dephasing period was found to depend on σle. This reveals disorder-induced zero-temperature dephasing in our defect-enriched graphene. Combined with theoretical calculations, we suggest that competition between surface scattering and charge transfer leads to the improvement of quantum coherence in cluster-decorated graphene. (in review)
NASA Astrophysics Data System (ADS)
Laptyeva, T. V.; Kozinov, E. A.; Meyerov, I. B.; Ivanchenko, M. V.; Denisov, S. V.; Hänggi, P.
2016-04-01
We present a numerical approach to calculate non-equilibrium eigenstates of a periodically time-modulated quantum system. The approach is based on the use of a chain of single-step propagating operators. Each operator is time-specific and constructed by combining the Magnus expansion of the time-dependent system Hamiltonian with the Chebyshev expansion of an operator exponent. The construction of the unitary Floquet operator, which evolves a system state over the full modulation period, is performed by propagating the identity matrix over the period. The independence of the evolution of basis vectors makes the propagation stage suitable for realization on a parallel cluster. Once the propagation stage is completed, a routine diagonalization of the Floquet matrix is performed. Finally, an additional propagation round, now involving the eigenvectors as the initial states, allows to resolve the time-dependence of the Floquet states and calculate their characteristics. We demonstrate the accuracy and scalability of the algorithm by applying it to calculate the Floquet states of two quantum models, namely (i) a synthesized random-matrix Hamiltonian and (ii) a many-body Bose-Hubbard dimer, both of the size up to 104 states.
Quantum-size effect on the electronic and optical properties of hybrid TiO{sub 2}/Au clusters
Liu, Chun-Sheng E-mail: yexiaojuan1980@gmail.com; Wang, Xiangfu; Yan, Xiaohong; Ye, Xiaojuan E-mail: yexiaojuan1980@gmail.com; Zeng, Zhi
2014-08-07
Although TiO{sub 2}/Au nanosystems exhibit high photocatalytic activities under solar radiation in the experiment, the quantum-size effect of TiO{sub 2} on the growth, electronic properties, and reactivity of Au clusters remains elusive. Using (time dependent) density functional theory, it is found that Au atoms attach to low-coordinated Ti and O atoms and serve as seeds for the growth of Au clusters, and the electronic (optical) properties of hybrid Au-TiO{sub 2} nano-clusters depend strongly upon the type of supported Au clusters. Interestingly, decorating TiO{sub 2} nano-particles with even-numbered Au clusters (Au{sub 8} or Au{sub 10}) can enhance the photocatalytic activity by: (i) spatially separating electron and hole states and (ii) balancing redox strength and visible light absorption. Furthermore, the interactions between the Au-TiO{sub 2} clusters and a single water molecule have been studied. It will open up new avenues for exploring controlled photocatalysts in semiconductor-based quantum-confined systems.
New Method for Studying Localization effects in Quantum Hall Systems
NASA Astrophysics Data System (ADS)
Bhatt, R. N.; Geraedts, Scott
Disorder is central to the study of the fractional quantum Hall effect. It is responsible for the finite width of the quantum Hall plateaus, and it is of course present in experiment. Numerical studies of the disordered fractional quantum Hall effect are nonetheless very difficult, because the lack of symmetry present in clean systems limits the size of systems that can be studied. We introduce a new method for studying the integer and fractional quantum Hall effect in the presence of disorder that allows larger system sizes to be studied. The method relies on truncating the single particle Hilbert space, which leads to an exponential reduction in the Hilbert space of the many-particle system while preserving the essential topological nature of the state. We apply the model to the study of disorder transitions in the quantum Hall effect, both for the ground state and excited states. This work was supported by the US Department of Energy, Office of Basic Energy Sciences, through Grant DE-SC0002140.
A spatial shape constrained clustering method for mammographic mass segmentation.
Lou, Jian-Yong; Yang, Xu-Lei; Cao, Ai-Ze
2015-01-01
A novel clustering method is proposed for mammographic mass segmentation on extracted regions of interest (ROIs) by using deterministic annealing incorporating circular shape function (DACF). The objective function reported in this study uses both intensity and spatial shape information, and the dominant dissimilarity measure is controlled by two weighting parameters. As a result, pixels having similar intensity information but located in different regions can be differentiated. Experimental results shows that, by using DACF, the mass segmentation results in digitized mammograms are improved with optimal mass boundaries, less number of noisy patches, and computational efficiency. An average probability of segmentation error of 7.18% for well-defined masses (or 8.06% for ill-defined masses) was obtained by using DACF on MiniMIAS database, with 5.86% (or 5.55%) and 6.14% (or 5.27%) improvements as compared to the standard DA and fuzzy c-means methods. PMID:25737739
Brito, Bráulio Gabriel A; Hai, G-Q; Teixeira Rabelo, J N; Cândido, Ladir
2014-05-14
Using fixed-node diffusion quantum Monte Carlo (FN-DMC) simulation we investigate the electron correlation in all-metal aromatic clusters MAl4(-) (with M = Li, Na, K, Rb, Cu, Ag and Au). The electron detachment energies and electron affinities of the clusters are obtained. The vertical electron detachment energies obtained from the FN-DMC calculations are in very good agreement with the available experimental results. Calculations are also performed within the Hartree-Fock approximation, density-functional theory (DFT), and the couple-cluster (CCSD(T)) method. From the obtained results, we analyse the impact of the electron correlation effects in these bimetallic clusters and find that the correlation of the valence electrons contributes significantly to the detachment energies and electron affinities, varying between 20% and 50% of their total values. Furthermore, we discuss the electron correlation effects on the stability of the clusters as well as the accuracy of the DFT and CCSD(T) calculations in the present systems. PMID:24676470
A multiscale quantum mechanics/electromagnetics method for device simulations.
Yam, ChiYung; Meng, Lingyi; Zhang, Yu; Chen, GuanHua
2015-04-01
Multiscale modeling has become a popular tool for research applying to different areas including materials science, microelectronics, biology, chemistry, etc. In this tutorial review, we describe a newly developed multiscale computational method, incorporating quantum mechanics into electronic device modeling with the electromagnetic environment included through classical electrodynamics. In the quantum mechanics/electromagnetics (QM/EM) method, the regions of the system where active electron scattering processes take place are treated quantum mechanically, while the surroundings are described by Maxwell's equations and a semiclassical drift-diffusion model. The QM model and the EM model are solved, respectively, in different regions of the system in a self-consistent manner. Potential distributions and current densities at the interface between QM and EM regions are employed as the boundary conditions for the quantum mechanical and electromagnetic simulations, respectively. The method is illustrated in the simulation of several realistic systems. In the case of junctionless field-effect transistors, transfer characteristics are obtained and a good agreement between experiments and simulations is achieved. Optical properties of a tandem photovoltaic cell are studied and the simulations demonstrate that multiple QM regions are coupled through the classical EM model. Finally, the study of a carbon nanotube-based molecular device shows the accuracy and efficiency of the QM/EM method. PMID:25611987
Ghosh, Debashree
2014-03-07
Hybrid quantum mechanics/molecular mechanics (QM/MM) methods provide an attractive way to closely retain the accuracy of the QM method with the favorable computational scaling of the MM method. Therefore, it is not surprising that QM/MM methods are being increasingly used for large chemical/biological systems. Hybrid equation of motion coupled cluster singles doubles/effective fragment potential (EOM-CCSD/EFP) methods have been developed over the last few years to understand the effect of solvents and other condensed phases on the electronic spectra of chromophores. However, the computational cost of this approach is still dominated by the steep scaling of the EOM-CCSD method. In this work, we propose and implement perturbative approximations to the EOM-CCSD method in this hybrid scheme to reduce the cost of EOM-CCSD/EFP. The timings and accuracy of this hybrid approach is tested for calculation of ionization energies, excitation energies, and electron affinities of microsolvated nucleic acid bases (thymine and cytosine), phenol, and phenolate.
Ghosh, Debashree
2014-03-01
Hybrid quantum mechanics/molecular mechanics (QM/MM) methods provide an attractive way to closely retain the accuracy of the QM method with the favorable computational scaling of the MM method. Therefore, it is not surprising that QM/MM methods are being increasingly used for large chemical/biological systems. Hybrid equation of motion coupled cluster singles doubles/effective fragment potential (EOM-CCSD/EFP) methods have been developed over the last few years to understand the effect of solvents and other condensed phases on the electronic spectra of chromophores. However, the computational cost of this approach is still dominated by the steep scaling of the EOM-CCSD method. In this work, we propose and implement perturbative approximations to the EOM-CCSD method in this hybrid scheme to reduce the cost of EOM-CCSD/EFP. The timings and accuracy of this hybrid approach is tested for calculation of ionization energies, excitation energies, and electron affinities of microsolvated nucleic acid bases (thymine and cytosine), phenol, and phenolate. PMID:24606347
2013-01-01
Background There is a rising public and political demand for prospective cancer cluster monitoring. But there is little empirical evidence on the performance of established cluster detection tests under conditions of small and heterogeneous sample sizes and varying spatial scales, such as are the case for most existing population-based cancer registries. Therefore this simulation study aims to evaluate different cluster detection methods, implemented in the open soure environment R, in their ability to identify clusters of lung cancer using real-life data from an epidemiological cancer registry in Germany. Methods Risk surfaces were constructed with two different spatial cluster types, representing a relative risk of RR = 2.0 or of RR = 4.0, in relation to the overall background incidence of lung cancer, separately for men and women. Lung cancer cases were sampled from this risk surface as geocodes using an inhomogeneous Poisson process. The realisations of the cancer cases were analysed within small spatial (census tracts, N = 1983) and within aggregated large spatial scales (communities, N = 78). Subsequently, they were submitted to the cluster detection methods. The test accuracy for cluster location was determined in terms of detection rates (DR), false-positive (FP) rates and positive predictive values. The Bayesian smoothing models were evaluated using ROC curves. Results With moderate risk increase (RR = 2.0), local cluster tests showed better DR (for both spatial aggregation scales > 0.90) and lower FP rates (both < 0.05) than the Bayesian smoothing methods. When the cluster RR was raised four-fold, the local cluster tests showed better DR with lower FPs only for the small spatial scale. At a large spatial scale, the Bayesian smoothing methods, especially those implementing a spatial neighbourhood, showed a substantially lower FP rate than the cluster tests. However, the risk increases at this scale were mostly diluted by data
Efficient hybrid-symbolic methods for quantum mechanical calculations
NASA Astrophysics Data System (ADS)
Scott, T. C.; Zhang, Wenxing
2015-06-01
We present hybrid symbolic-numerical tools to generate optimized numerical code for rapid prototyping and fast numerical computation starting from a computer algebra system (CAS) and tailored to any given quantum mechanical problem. Although a major focus concerns the quantum chemistry methods of H. Nakatsuji which has yielded successful and very accurate eigensolutions for small atoms and molecules, the tools are general and may be applied to any basis set calculation with a variational principle applied to its linear and non-linear parameters.
A maximum likelihood method for determining the distribution of galaxies in clusters
NASA Astrophysics Data System (ADS)
Sarazin, C. L.
1980-02-01
A maximum likelihood method is proposed for the analysis of the projected distribution of galaxies in clusters. It has many advantages compared to the standard method; principally, it does not require binning of the galaxy positions, applies to asymmetric clusters, and can simultaneously determine all cluster parameters. A rapid method of solving the maximum likelihood equations is given which also automatically gives error estimates for the parameters. Monte Carlo tests indicate this method applies even for rather sparse clusters. The Godwin-Peach data on the Coma cluster are analyzed; the core sizes derived agree reasonably with those of Bahcall. Some slight evidence of mass segregation is found.
Imaginary time integration method using a quantum lattice gas approach
NASA Astrophysics Data System (ADS)
Oganesov, Armen; Flint, Christopher; Vahala, George; Vahala, Linda; Yepez, Jeffrey; Soe, Min
2016-02-01
By modifying the collision operator in the quantum lattice gas (QLG) algorithm one can develop an imaginary time (IT) integration to determine the ground state solutions of the Schrödinger equation and its variants. These solutions are compared to those found by other methods (in particular the backward-Euler finite-difference scheme and the quantum lattice Boltzmann). In particular, the ground state of the quantum harmonic oscillator is considered as well as bright solitons in the one-dimensional (1D) non-linear Schrödinger equation. The dark solitons in an external potential are then determined. An advantage of the QLG IT algorithm is the avoidance of any real/complex matrix inversion and that its extension to arbitrary dimensions is straightforward.
Charged vanadium-benzene multidecker clusters: DFT and quantum Monte Carlo study
NASA Astrophysics Data System (ADS)
Tokár, K.; Derian, R.; Mitas, L.; Štich, I.
2016-02-01
Using explicitly correlated fixed-node quantum Monte Carlo and density functional theory (DFT) methods, we study electronic properties, ground-state multiplets, ionization potentials, electron affinities, and low-energy fragmentation channels of charged half-sandwich and multidecker vanadium-benzene systems with up to 3 vanadium atoms, including both anions and cations. It is shown that, particularly in anions, electronic correlations play a crucial role; these effects are not systematically captured with any commonly used DFT functionals such as gradient corrected, hybrids, and range-separated hybrids. On the other hand, tightly bound cations can be described qualitatively by DFT. A comparison of DFT and quantum Monte Carlo provides an in-depth understanding of the electronic structure and properties of these correlated systems. The calculations also serve as a benchmark study of 3d molecular anions that require a balanced many-body description of correlations at both short- and long-range distances.
Charged vanadium-benzene multidecker clusters: DFT and quantum Monte Carlo study.
Tokár, K; Derian, R; Mitas, L; Štich, I
2016-02-14
Using explicitly correlated fixed-node quantum Monte Carlo and density functional theory (DFT) methods, we study electronic properties, ground-state multiplets, ionization potentials, electron affinities, and low-energy fragmentation channels of charged half-sandwich and multidecker vanadium-benzene systems with up to 3 vanadium atoms, including both anions and cations. It is shown that, particularly in anions, electronic correlations play a crucial role; these effects are not systematically captured with any commonly used DFT functionals such as gradient corrected, hybrids, and range-separated hybrids. On the other hand, tightly bound cations can be described qualitatively by DFT. A comparison of DFT and quantum Monte Carlo provides an in-depth understanding of the electronic structure and properties of these correlated systems. The calculations also serve as a benchmark study of 3d molecular anions that require a balanced many-body description of correlations at both short- and long-range distances. PMID:26874484
Method and system for data clustering for very large databases
NASA Technical Reports Server (NTRS)
Zhang, Tian (Inventor); Ramakrishnan, Raghu (Inventor); Livny, Miron (Inventor)
1998-01-01
Multi-dimensional data contained in very large databases is efficiently and accurately clustered to determine patterns therein and extract useful information from such patterns. Conventional computer processors may be used which have limited memory capacity and conventional operating speed, allowing massive data sets to be processed in a reasonable time and with reasonable computer resources. The clustering process is organized using a clustering feature tree structure wherein each clustering feature comprises the number of data points in the cluster, the linear sum of the data points in the cluster, and the square sum of the data points in the cluster. A dense region of data points is treated collectively as a single cluster, and points in sparsely occupied regions can be treated as outliers and removed from the clustering feature tree. The clustering can be carried out continuously with new data points being received and processed, and with the clustering feature tree being restructured as necessary to accommodate the information from the newly received data points.
NASA Astrophysics Data System (ADS)
Li, Dong-fen; Wang, Rui-jin; Zhang, Feng-li; Deng, Fu-hu; Baagyere, Edward
2015-03-01
In this paper, we proposed a scheme for quantum information splitting of arbitrary two-qubit by using four-qubit cluster state and Bell-state as quantum channel. The splitter (Alice) and two receivers (Bob and Charlie) safely share a four-qubit cluster and Bell-state as quantum channel. Then, the sender Alice first performs Bell-state measurement (BSMs) on her qubit pairs, respectively, and tells the results to the receiver Bob and Charlie via a classical channel. But it is impossible for Bob to reconstruct the original state with local operations without help from Charlie. If Charlie allows Bob to reconstruct the original state information, he also needs to perform BSMs on his qubits and tell Bob the measurement result. Using the measurement results from Alice and Charlie, Bob can reconstruct the original state by applying the appropriate unitary operation. The scheme is tested against various attack scenarios such as eavesdropping attack, eavesdropping in the presence of a malicious attacker and even in the presence of a dishonest agent and found to be secure in all these cases. In addition, the deterministic quantum information splitting of arbitrary two-qubit state in cavity quantum electrodynamics is implemented.
Advances in methods and algorithms in a modern quantum chemistry program package.
Shao, Yihan; Molnar, Laszlo Fusti; Jung, Yousung; Kussmann, Jörg; Ochsenfeld, Christian; Brown, Shawn T; Gilbert, Andrew T B; Slipchenko, Lyudmila V; Levchenko, Sergey V; O'Neill, Darragh P; DiStasio, Robert A; Lochan, Rohini C; Wang, Tao; Beran, Gregory J O; Besley, Nicholas A; Herbert, John M; Lin, Ching Yeh; Van Voorhis, Troy; Chien, Siu Hung; Sodt, Alex; Steele, Ryan P; Rassolov, Vitaly A; Maslen, Paul E; Korambath, Prakashan P; Adamson, Ross D; Austin, Brian; Baker, Jon; Byrd, Edward F C; Dachsel, Holger; Doerksen, Robert J; Dreuw, Andreas; Dunietz, Barry D; Dutoi, Anthony D; Furlani, Thomas R; Gwaltney, Steven R; Heyden, Andreas; Hirata, So; Hsu, Chao-Ping; Kedziora, Gary; Khalliulin, Rustam Z; Klunzinger, Phil; Lee, Aaron M; Lee, Michael S; Liang, Wanzhen; Lotan, Itay; Nair, Nikhil; Peters, Baron; Proynov, Emil I; Pieniazek, Piotr A; Rhee, Young Min; Ritchie, Jim; Rosta, Edina; Sherrill, C David; Simmonett, Andrew C; Subotnik, Joseph E; Woodcock, H Lee; Zhang, Weimin; Bell, Alexis T; Chakraborty, Arup K; Chipman, Daniel M; Keil, Frerich J; Warshel, Arieh; Hehre, Warren J; Schaefer, Henry F; Kong, Jing; Krylov, Anna I; Gill, Peter M W; Head-Gordon, Martin
2006-07-21
Advances in theory and algorithms for electronic structure calculations must be incorporated into program packages to enable them to become routinely used by the broader chemical community. This work reviews advances made over the past five years or so that constitute the major improvements contained in a new release of the Q-Chem quantum chemistry package, together with illustrative timings and applications. Specific developments discussed include fast methods for density functional theory calculations, linear scaling evaluation of energies, NMR chemical shifts and electric properties, fast auxiliary basis function methods for correlated energies and gradients, equation-of-motion coupled cluster methods for ground and excited states, geminal wavefunctions, embedding methods and techniques for exploring potential energy surfaces. PMID:16902710
A pseudospectral method for optimal control of open quantum systems.
Li, Jr-Shin; Ruths, Justin; Stefanatos, Dionisis
2009-10-28
In this paper, we present a unified computational method based on pseudospectral approximations for the design of optimal pulse sequences in open quantum systems. The proposed method transforms the problem of optimal pulse design, which is formulated as a continuous-time optimal control problem, to a finite-dimensional constrained nonlinear programming problem. This resulting optimization problem can then be solved using existing numerical optimization suites. We apply the Legendre pseudospectral method to a series of optimal control problems on open quantum systems that arise in nuclear magnetic resonance spectroscopy in liquids. These problems have been well studied in previous literature and analytical optimal controls have been found. We find an excellent agreement between the maximum transfer efficiency produced by our computational method and the analytical expressions. Moreover, our method permits us to extend the analysis and address practical concerns, including smoothing discontinuous controls as well as deriving minimum-energy and time-optimal controls. The method is not restricted to the systems studied in this article and is applicable to optimal manipulation of both closed and open quantum systems. PMID:19894930
Andronov, Leonid; Orlov, Igor; Lutz, Yves; Vonesch, Jean-Luc; Klaholz, Bruno P.
2016-01-01
Super-resolution microscopy (PALM, STORM etc.) provides a plethora of fluorescent signals in dense cellular environments which can be difficult to interpret. Here we describe ClusterViSu, a method for image reconstruction, visualization and quantification of labelled protein clusters, based on Voronoi tessellation of the individual fluorescence events. The general applicability of this clustering approach for the segmentation of super-resolution microscopy data, including for co-localization, is illustrated on a series of important biological objects such as chromatin complexes, RNA polymerase, nuclear pore complexes and microtubules. PMID:27068792
K-means clustering method for auditory evoked potentials selection.
Gourevitch, B; Le Bouquin-Jeannes, R
2003-07-01
Surface auditory evoked potentials are generally recorded using a headset of 32, 64 or 128 electrodes, but the quality of the responses is quite heterogeneous on the scalp surface. In some contexts, such as the analysis of auditory evoked potentials recorded in radio-frequency fields, the signal quality is essential, and it appears pertinent to consider only a limited number of electrodes. Therefore, before analysing signals influenced by radio-frequency fields, it is necessary to consider the preliminary step of selecting the channels where auditory activity is strong. This step is often realised by human visual selection and can take a considerable time. In this paper, a simple k-means clustering method is proposed, to select automatically the important channels, and the results are compared with traditional methods of selection. The method detected channels that showed a concordance rate of 86.5% with the visual selection (performed by five individuals) and gave the same final selection (only two extra electrodes in the automatic case). Moreover, the time needed for this automatic selection was 100 times less than that for the visual selection, and also human variability was avoided. PMID:12892361
Study of quantum correlation swapping with relative entropy methods
NASA Astrophysics Data System (ADS)
Xie, Chuanmei; Liu, Yimin; Chen, Jianlan; Zhang, Zhanjun
2016-02-01
To generate long-distance shared quantum correlations (QCs) for information processing in future quantum networks, recently we proposed the concept of QC repeater and its kernel technique named QC swapping. Besides, we extensively studied the QC swapping between two simple QC resources (i.e., a pair of Werner states) with four different methods to quantify QCs (Xie et al. in Quantum Inf Process 14:653-679, 2015). In this paper, we continue to treat the same issue by employing other three different methods associated with relative entropies, i.e., the MPSVW method (Modi et al. in Phys Rev Lett 104:080501, 2010), the Zhang method (arXiv:1011.4333 [quant-ph]) and the RS method (Rulli and Sarandy in Phys Rev A 84:042109, 2011). We first derive analytic expressions of all QCs which occur during the swapping process and then reveal their properties about monotonicity and threshold. Importantly, we find that a long-distance shared QC can be generated from two short-distance ones via QC swapping indeed. In addition, we simply compare our present results with our previous ones.
An Immune Quantum Communication Model for Dephasing Noise Using Four-Qubit Cluster State
NASA Astrophysics Data System (ADS)
Wang, Rui-jin; Li, Dong-fen; Qin, Zhi-guang
2016-01-01
Quantum secure communication of dephasing in the presence of noise is a hot spot in research in the field of quantum secure communication. Quantum steganography aims is to transfer secret information in public quantum channel. But because effect of annealing phase noise, quantum states which is need to transfer easily delayed or changed. So, quantum steganography is very meaning apply to transmit secret information covertly in quantum noisy channels. The article introduced dephasing noise impact on the physics of quantum state, through the theoretical research, construct the logic of quantum states to back the phase noise immunity, and construct the decoherence free subspace, It can guarantees fidelity secret information exchange through quantum communication model in a noisy environment.
Doubly robust methods for handling confounding by cluster.
Zetterqvist, Johan; Vansteelandt, Stijn; Pawitan, Yudi; Sjölander, Arvid
2016-04-01
In clustered designs such as family studies, the exposure-outcome association is usually confounded by both cluster-constant and cluster-varying confounders. The influence of cluster-constant confounders can be eliminated by studying the exposure-outcome association within (conditional on) clusters, but additional regression modeling is usually required to control for observed cluster-varying confounders. A problem is that the working regression model may be misspecified, in which case the estimated within-cluster association may be biased. To reduce sensitivity to model misspecification we propose to augment the standard working model for the outcome with an auxiliary working model for the exposure. We derive a doubly robust conditional generalized estimating equation (DRCGEE) estimator for the within-cluster association. This estimator combines the two models in such a way that it is consistent if either model is correct, not necessarily both. Thus, the DRCGEE estimator gives the researcher two chances instead of only one to make valid inference on the within-cluster association. We have implemented the estimator in an R package and we use it to examine the association between smoking during pregnancy and cognitive abilities in offspring, in a sample of siblings. PMID:26508769
NASA Astrophysics Data System (ADS)
Chandra, Sathees B. C.; Wang, Yao
The purpose of this study is to apply vertical cluster analysis method to interpret and analyze habituation of the leg movement response, to different odors, in fruit flies. In most cases cluster analysis methods are used to analyze data sets, which can be classified into categories. We define this type of method as horizontal cluster analysis method. In this study, instead of dividing the data into categories, we divide the data based on different periods of time. We define this method as a vertical cluster analysis method. Here we apply vertical cluster analysis method to evaluate the habituation of leg movement responses of fruit fly, Drosophila melanogaster. The vertical cluster analyses helped us to identify hidden features of fruit fly behavior.
NASA Astrophysics Data System (ADS)
Georgescu, IonuÅ£; Mandelshtam, Vladimir A.
2012-10-01
The theory of self-consistent phonons (SCP) was originally developed to address the anharmonic effects in condensed matter systems. The method seeks a harmonic, temperature-dependent Hamiltonian that provides the "best fit" for the physical Hamiltonian, the "best fit" being defined as the one that optimizes the Helmholtz free energy at a fixed temperature. The present developments provide a scalable O(N) unified framework that accounts for anharmonic effects in a many-body system, when it is probed by either thermal (ℏ → 0) or quantum fluctuations (T → 0). In these important limits, the solution of the nonlinear SCP equations can be reached in a manner that requires only the multiplication of 3N × 3N matrices, with no need of diagonalization. For short range potentials, such as Lennard-Jones, the Hessian, and other related matrices are highly sparse, so that the scaling of the matrix multiplications can be reduced from O(N3) to ˜ O(N). We investigate the role of quantum effects by continuously varying the de-Boer quantum delocalization parameter Λ and report the N-Λ (T = 0), and also the classical N-T (Λ = 0) phase diagrams for sizes up to N ˜ 104. Our results demonstrate that the harmonic approximation becomes inadequate already for such weakly quantum systems as neon clusters, or for classical systems much below the melting temperatures.
Split kinetic energy method for quantum systems with competing potentials
Mineo, H.; Chao, Sheng D.
2012-09-15
For quantum systems with competing potentials, the conventional perturbation theory often yields an asymptotic series and the subsequent numerical outcome becomes uncertain. To tackle such a kind of problems, we develop a general solution scheme based on a new energy dissection idea. Instead of dividing the potential energy into 'unperturbed' and 'perturbed' terms, a partition of the kinetic energy is performed. By distributing the kinetic energy term in part into each individual potential, the Hamiltonian can be expressed as the sum of the subsystem Hamiltonians with respective competing potentials. The total wavefunction is expanded by using a linear combination of the basis sets of respective subsystem Hamiltonians. We first illustrate the solution procedure using a simple system consisting of a particle under the action of double {delta}-function potentials. Next, this method is applied to the prototype systems of a charged harmonic oscillator in strong magnetic field and the hydrogen molecule ion. Compared with the usual perturbation approach, this new scheme converges much faster to the exact solutions for both eigenvalues and eigenfunctions. When properly extended, this new solution scheme can be very useful for dealing with strongly coupling quantum systems. - Highlights: Black-Right-Pointing-Pointer A new basis set expansion method is proposed. Black-Right-Pointing-Pointer Split kinetic energy method is proposed to solve quantum eigenvalue problems. Black-Right-Pointing-Pointer Significant improvement has been obtained in converging to exact results. Black-Right-Pointing-Pointer Extension of such methods is promising and discussed.