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

Filinov, A.V.; Golubnychiy, V.O.; Bonitz, M.

Extending our previous work [A.V. Filinov et al., J. Phys. A 36, 5957 (2003)], we present a detailed discussion of accuracy and practical applications of finite-temperature pseudopotentials for two-component Coulomb systems. Different pseudopotentials are discussed: (i) the diagonal Kelbg potential, (ii) the off-diagonal Kelbg potential, (iii) the improved diagonal Kelbg potential, (iv) an effective potential obtained with the Feynman-Kleinert variational principle, and (v) the 'exact' quantum pair potential derived from the two-particle density matrix. For the improved diagonal Kelbg potential, a simple temperature-dependent fit is derived which accurately reproduces the 'exact' pair potential in the whole temperature range. The derivedmore » pseudopotentials are then used in path integral Monte Carlo and molecular-dynamics (MD) simulations to obtain thermodynamical properties of strongly coupled hydrogen. It is demonstrated that classical MD simulations with spin-dependent interaction potentials for the electrons allow for an accurate description of the internal energy of hydrogen in the difficult regime of partial ionization down to the temperatures of about 60 000 K. Finally, we point out an interesting relationship between the quantum potentials and the effective potentials used in density-functional theory.« less

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

Pratap, Surender; Sarkar, Niladri, E-mail: niladri@pilani.bits-pilani.ac.in

Self-Consistent Quantum Method using Schrodinger-Poisson equations have been used for determining the Channel electron density of Nano-Scale MOSFETs for 6nm and 9nm thick channels. The 6nm thick MOSFET show the peak of the electron density at the middle where as the 9nm thick MOSFET shows the accumulation of the electrons at the oxide/semiconductor interface. The electron density in the channel is obtained from the diagonal elements of the density matrix; [ρ]=[1/(1+exp(β(H − μ)))] A Tridiagonal Hamiltonian Matrix [H] is constructed for the oxide/channel/oxide 1D structure for the dual gate MOSFET. This structure is discretized and Finite-Difference method is used formore » constructing the matrix equation. The comparison of these results which are obtained by Quantum methods are done with Semi-Classical methods.« less

Propagation of Circularly Polarized Light Through a Two-Dimensional Random Medium

NASA Astrophysics Data System (ADS)

Gorodnichev, E. E.

2017-12-01

The problem of small-angle multiple-scattering of circularly polarized light in a two-dimensional medium with large fiberlike inhomogeneities is studied. The attenuation lengths for elements the density matrix are calculated. It is found that with increasing the sample thickness the intensity of waves polarized along the fibers decays faster than the other density matrix elements. With further increase in the thickness, the off-diagonal element which is responsible for correlation between the cross-polarized waves dissapears. In the case of very thick samples the scattered field proves to be polarized perpendicular to the fibers. It is shown that the difference in the attenuation lengths of the density matrix elements results in a non-monotonic depth dependence of the degree of polarization.

A new fast direct solver for the boundary element method

NASA Astrophysics Data System (ADS)

Huang, S.; Liu, Y. J.

2017-09-01

A new fast direct linear equation solver for the boundary element method (BEM) is presented in this paper. The idea of the new fast direct solver stems from the concept of the hierarchical off-diagonal low-rank matrix. The hierarchical off-diagonal low-rank matrix can be decomposed into the multiplication of several diagonal block matrices. The inverse of the hierarchical off-diagonal low-rank matrix can be calculated efficiently with the Sherman-Morrison-Woodbury formula. In this paper, a more general and efficient approach to approximate the coefficient matrix of the BEM with the hierarchical off-diagonal low-rank matrix is proposed. Compared to the current fast direct solver based on the hierarchical off-diagonal low-rank matrix, the proposed method is suitable for solving general 3-D boundary element models. Several numerical examples of 3-D potential problems with the total number of unknowns up to above 200,000 are presented. The results show that the new fast direct solver can be applied to solve large 3-D BEM models accurately and with better efficiency compared with the conventional BEM.

Diffusion of Conserved Charges in Relativistic Heavy Ion Collisions

NASA Astrophysics Data System (ADS)

Greif, Moritz; Fotakis, Jan. A.; Denicol, Gabriel S.; Greiner, Carsten

2018-06-01

We demonstrate that the diffusion currents do not depend only on gradients of their corresponding charge density, but that the different diffusion charge currents are coupled. This happens in such a way that it is possible for density gradients of a given charge to generate dissipative currents of another charge. Within this scheme, the charge diffusion coefficient is best viewed as a matrix, in which the diagonal terms correspond to the usual charge diffusion coefficients, while the off-diagonal terms describe the coupling between the different currents. In this Letter, we calculate for the first time the complete diffusion matrix for hot and dense nuclear matter, including baryon, electric, and strangeness charges. We find that the baryon diffusion current is strongly affected by baryon charge gradients but also by its coupling to gradients in strangeness. The electric charge diffusion current is found to be strongly affected by electric and strangeness gradients, whereas strangeness currents depend mostly on strange and baryon gradients.

Efficient spares matrix multiplication scheme for the CYBER 203

NASA Technical Reports Server (NTRS)

Lambiotte, J. J., Jr.

1984-01-01

This work has been directed toward the development of an efficient algorithm for performing this computation on the CYBER-203. The desire to provide software which gives the user the choice between the often conflicting goals of minimizing central processing (CPU) time or storage requirements has led to a diagonal-based algorithm in which one of three types of storage is selected for each diagonal. For each storage type, an initialization sub-routine estimates the CPU and storage requirements based upon results from previously performed numerical experimentation. These requirements are adjusted by weights provided by the user which reflect the relative importance the user places on the resources. The three storage types employed were chosen to be efficient on the CYBER-203 for diagonals which are sparse, moderately sparse, or dense; however, for many densities, no diagonal type is most efficient with respect to both resource requirements. The user-supplied weights dictate the choice.

Extraction-controlled terahertz frequency quantum cascade lasers with a diagonal LO-phonon extraction and injection stage.

PubMed

Han, Y J; Li, L H; Grier, A; Chen, L; Valavanis, A; Zhu, J; Freeman, J R; Isac, N; Colombelli, R; Dean, P; Davies, A G; Linfield, E H

2016-12-12

We report an extraction-controlled terahertz (THz)-frequency quantum cascade laser design in which a diagonal LO-phonon scattering process is used to achieve efficient current injection into the upper laser level of each period and simultaneously extract electrons from the adjacent period. The effects of the diagonality of the radiative transition are investigated, and a design with a scaled oscillator strength of 0.45 is shown experimentally to provide the highest temperature performance. A 3.3 THz device processed into a double-metal waveguide configuration operated up to 123 K in pulsed mode, with a threshold current density of 1.3 kA/cm² at 10 K. The QCL structures are modeled using an extended density matrix approach, and the large threshold current is attributed to parasitic current paths associated with the upper laser levels. The simplicity of this design makes it an ideal platform to investigate the scattering injection process.

NON-GAUSSIANITIES IN THE LOCAL CURVATURE OF THE FIVE-YEAR WMAP DATA

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

Rudjord, Oeystein; Groeneboom, Nicolaas E.; Hansen, Frode K.

Using the five-year WMAP data, we re-investigate claims of non-Gaussianities and asymmetries detected in local curvature statistics of the one-year WMAP data. In Hansen et al., it was found that the northern ecliptic hemisphere was non-Gaussian at the {approx}1% level testing the densities of hill, lake, and saddle points based on the second derivatives of the cosmic microwave background temperature map. The five-year WMAP data have a much lower noise level and better control of systematics. Using these, we find that the anomalies are still present at a consistent level. Also the direction of maximum non-Gaussianity remains. Due to limitedmore » availability of computer resources, Hansen et al. were unable to calculate the full covariance matrix for the {chi}{sup 2}-test used. Here, we apply the full covariance matrix instead of the diagonal approximation and find that the non-Gaussianities disappear and there is no preferred non-Gaussian direction. We compare with simulations of weak lensing to see if this may cause the observed non-Gaussianity when using a diagonal covariance matrix. We conclude that weak lensing does not produce non-Gaussianity in the local curvature statistics at the scales investigated in this paper. The cause of the non-Gaussian detection in the case of a diagonal matrix remains unclear.« less

Improving stochastic estimates with inference methods: calculating matrix diagonals.

PubMed

Selig, Marco; Oppermann, Niels; Ensslin, Torsten A

2012-02-01

Estimating the diagonal entries of a matrix, that is not directly accessible but only available as a linear operator in the form of a computer routine, is a common necessity in many computational applications, especially in image reconstruction and statistical inference. Here, methods of statistical inference are used to improve the accuracy or the computational costs of matrix probing methods to estimate matrix diagonals. In particular, the generalized Wiener filter methodology, as developed within information field theory, is shown to significantly improve estimates based on only a few sampling probes, in cases in which some form of continuity of the solution can be assumed. The strength, length scale, and precise functional form of the exploited autocorrelation function of the matrix diagonal is determined from the probes themselves. The developed algorithm is successfully applied to mock and real world problems. These performance tests show that, in situations where a matrix diagonal has to be calculated from only a small number of computationally expensive probes, a speedup by a factor of 2 to 10 is possible with the proposed method. © 2012 American Physical Society

Wavelets in electronic structure calculations

NASA Astrophysics Data System (ADS)

Modisette, Jason Perry

1997-09-01

Ab initio calculations of the electronic structure of bulk materials and large clusters are not possible on today's computers using current techniques. The storage and diagonalization of the Hamiltonian matrix are the limiting factors in both memory and execution time. The scaling of both quantities with problem size can be reduced by using approximate diagonalization or direct minimization of the total energy with respect to the density matrix in conjunction with a localized basis. Wavelet basis members are much more localized than conventional bases such as Gaussians or numerical atomic orbitals. This localization leads to sparse matrices of the operators that arise in SCF multi-electron calculations. We have investigated the construction of the one-electron Hamiltonian, and also the effective one- electron Hamiltonians that appear in density-functional and Hartree-Fock theories. We develop efficient methods for the generation of the kinetic energy and potential matrices, the Hartree and exchange potentials, and the local exchange-correlation potential of the LDA. Test calculations are performed on one-electron problems with a variety of potentials in one and three dimensions.

A Partitioning Algorithm for Block-Diagonal Matrices With Overlap

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

Guy Antoine Atenekeng Kahou; Laura Grigori; Masha Sosonkina

2008-02-02

We present a graph partitioning algorithm that aims at partitioning a sparse matrix into a block-diagonal form, such that any two consecutive blocks overlap. We denote this form of the matrix as the overlapped block-diagonal matrix. The partitioned matrix is suitable for applying the explicit formulation of Multiplicative Schwarz preconditioner (EFMS) described in [3]. The graph partitioning algorithm partitions the graph of the input matrix into K partitions, such that every partition {Omega}{sub i} has at most two neighbors {Omega}{sub i-1} and {Omega}{sub i+1}. First, an ordering algorithm, such as the reverse Cuthill-McKee algorithm, that reduces the matrix profile ismore » performed. An initial overlapped block-diagonal partition is obtained from the profile of the matrix. An iterative strategy is then used to further refine the partitioning by allowing nodes to be transferred between neighboring partitions. Experiments are performed on matrices arising from real-world applications to show the feasibility and usefulness of this approach.« less

Matrix-Product-State Algorithm for Finite Fractional Quantum Hall Systems

NASA Astrophysics Data System (ADS)

Liu, Zhao; Bhatt, R. N.

2015-09-01

Exact diagonalization is a powerful tool to study fractional quantum Hall (FQH) systems. However, its capability is limited by the exponentially increasing computational cost. In order to overcome this difficulty, density-matrix-renormalization-group (DMRG) algorithms were developed for much larger system sizes. Very recently, it was realized that some model FQH states have exact matrix-product-state (MPS) representation. Motivated by this, here we report a MPS code, which is closely related to, but different from traditional DMRG language, for finite FQH systems on the cylinder geometry. By representing the many-body Hamiltonian as a matrix-product-operator (MPO) and using single-site update and density matrix correction, we show that our code can efficiently search the ground state of various FQH systems. We also compare the performance of our code with traditional DMRG. The possible generalization of our code to infinite FQH systems and other physical systems is also discussed.

Robotic Compliant Motion Control for Aircraft Refueling Applications

DTIC Science & Technology

1988-12-01

J. DUVALL 29 SEP 88 C-26 SUBROUTINE IMPCONST(CONST,MINV, BMAT ) Abstract: This subroutine calculates the 25 constants used by the Fortran subroutine...mass with center of gravity along the joint 6 axis. The desired mass and the damping ( BMAT ) matrices are assumed to be diagonal. Joints angles 4,5...constants. MINV -- A 2x2 matrix containing the elements of the inverse desired mass matrix (diagonal). BMAT -- A 2x2 matrix of damping coefficents (diagonal

Separability and Entanglement in the Hilbert Space Reference Frames Related Through the Generic Unitary Transform for Four Level System

NASA Astrophysics Data System (ADS)

Man'ko, V. I.; Markovich, L. A.

2018-02-01

Quantum correlations in the state of four-level atom are investigated by using generic unitary transforms of the classical (diagonal) density matrix. Partial cases of pure state, X-state, Werner state are studied in details. The geometrical meaning of unitary Hilbert reference-frame rotations generating entanglement in the initially separable state is discussed. Characteristics of the entanglement in terms of concurrence, entropy and negativity are obtained as functions of the unitary matrix rotating the reference frame.

Communication: spin-boson model with diagonal and off-diagonal coupling to two independent baths: ground-state phase transition in the deep sub-Ohmic regime.

PubMed

Zhao, Yang; Yao, Yao; Chernyak, Vladimir; Zhao, Yang

2014-04-28

We investigate a spin-boson model with two boson baths that are coupled to two perpendicular components of the spin by employing the density matrix renormalization group method with an optimized boson basis. It is revealed that in the deep sub-Ohmic regime there exists a novel second-order phase transition between two types of doubly degenerate states, which is reduced to one of the usual types for nonzero tunneling. In addition, it is found that expectation values of the spin components display jumps at the phase boundary in the absence of bias and tunneling.

Effective Methods for Solving Band SLEs after Parabolic Nonlinear PDEs

NASA Astrophysics Data System (ADS)

Veneva, Milena; Ayriyan, Alexander

2018-04-01

A class of models of heat transfer processes in a multilayer domain is considered. The governing equation is a nonlinear heat-transfer equation with different temperature-dependent densities and thermal coefficients in each layer. Homogeneous Neumann boundary conditions and ideal contact ones are applied. A finite difference scheme on a special uneven mesh with a second-order approximation in the case of a piecewise constant spatial step is built. This discretization leads to a pentadiagonal system of linear equations (SLEs) with a matrix which is neither diagonally dominant, nor positive definite. Two different methods for solving such a SLE are developed - diagonal dominantization and symbolic algorithms.

On the Origins of the Linear Free Energy Relationships: Exploring the Nature of the Off-Diagonal Coupling Elements in SN2 Reactions

PubMed Central

Rosta, Edina; Warshel, Arieh

2012-01-01

Understanding the relationship between the adiabatic free energy profiles of chemical reactions and the underlining diabatic states is central to the description of chemical reactivity. The diabatic states form the theoretical basis of Linear Free Energy Relationships (LFERs) and thus play a major role in physical organic chemistry and related fields. However, the theoretical justification for some of the implicit LFER assumptions has not been fully established by quantum mechanical studies. This study follows our earlier works1,2 and uses the ab initio frozen density functional theory (FDFT) method3 to evaluate both the diabatic and adiabatic free energy surfaces and to determine the corresponding off-diagonal coupling matrix elements for a series of SN2 reactions. It is found that the off-diagonal coupling matrix elements are almost the same regardless of the nucleophile and the leaving group but change upon changing the central group. Furthermore, it is also found that the off diagonal elements are basically the same in gas phase and in solution, even when the solvent is explicitly included in the ab initio calculations. Furthermore, our study establishes that the FDFT diabatic profiles are parabolic to a good approximation thus providing a first principle support to the origin of LFER. These findings further support the basic approximation of the EVB treatment. PMID:23329895

Efficient diagonalization of the sparse matrices produced within the framework of the UK R-matrix molecular codes

NASA Astrophysics Data System (ADS)

Galiatsatos, P. G.; Tennyson, J.

2012-11-01

The most time consuming step within the framework of the UK R-matrix molecular codes is that of the diagonalization of the inner region Hamiltonian matrix (IRHM). Here we present the method that we follow to speed up this step. We use shared memory machines (SMM), distributed memory machines (DMM), the OpenMP directive based parallel language, the MPI function based parallel language, the sparse matrix diagonalizers ARPACK and PARPACK, a variation for real symmetric matrices of the official coordinate sparse matrix format and finally a parallel sparse matrix-vector product (PSMV). The efficient application of the previous techniques rely on two important facts: the sparsity of the matrix is large enough (more than 98%) and in order to get back converged results we need a small only part of the matrix spectrum.

A minimum drives automatic target definition procedure for multi-axis random control testing

NASA Astrophysics Data System (ADS)

Musella, Umberto; D'Elia, Giacomo; Carrella, Alex; Peeters, Bart; Mucchi, Emiliano; Marulo, Francesco; Guillaume, Patrick

2018-07-01

Multiple-Input Multiple-Output (MIMO) vibration control tests are able to closely replicate, via shakers excitation, the vibration environment that a structure needs to withstand during its operational life. This feature is fundamental to accurately verify the experienced stress state, and ultimately the fatigue life, of the tested structure. In case of MIMO random tests, the control target is a full reference Spectral Density Matrix in the frequency band of interest. The diagonal terms are the Power Spectral Densities (PSDs), representative for the acceleration operational levels, and the off-diagonal terms are the Cross Spectral Densities (CSDs). The specifications of random vibration tests are however often given in terms of PSDs only, coming from a legacy of single axis testing. Information about the CSDs is often missing. An accurate definition of the CSD profiles can further enhance the MIMO random testing practice, as these terms influence both the responses and the shaker's voltages (the so-called drives). The challenges are linked to the algebraic constraint that the full reference matrix must be positive semi-definite in the entire bandwidth, with no flexibility in modifying the given PSDs. This paper proposes a newly developed method that automatically provides the full reference matrix without modifying the PSDs, considered as test specifications. The innovative feature is the capability of minimizing the drives required to match the reference PSDs and, at the same time, to directly guarantee that the obtained full matrix is positive semi-definite. The drives minimization aims on one hand to reach the fixed test specifications without stressing the delicate excitation system; on the other hand it potentially allows to further increase the test levels. The detailed analytic derivation and implementation steps of the proposed method are followed by real-life testing considering different scenarios.

Entanglement classification in the noninteracting Fermi gas

NASA Astrophysics Data System (ADS)

Jafarizadeh, M. A.; Eghbalifam, F.; Nami, S.; Yahyavi, M.

In this paper, entanglement classification shared among the spins of localized fermions in the noninteracting Fermi gas is studied. It is proven that the Fermi gas density matrix is block diagonal on the basis of the projection operators to the irreducible representations of symmetric group Sn. Every block of density matrix is in the form of the direct product of a matrix and identity matrix. Then it is useful to study entanglement in every block of density matrix separately. The basis of corresponding Hilbert space are identified from the Schur-Weyl duality theorem. Also, it can be shown that the symmetric part of the density matrix is fully separable. Then it has been shown that the entanglement measure which is introduced in Eltschka et al. [New J. Phys. 10, 043104 (2008)] and Guhne et al. [New J. Phys. 7, 229 (2005)], is zero for the even n qubit Fermi gas density matrix. Then by focusing on three spin reduced density matrix, the entanglement classes have been investigated. In three qubit states there is an entanglement measure which is called 3-tangle. It can be shown that 3-tangle is zero for three qubit density matrix, but the density matrix is not biseparable for all possible values of its parameters and its eigenvectors are in the form of W-states. Then an entanglement witness for detecting non-separable state and an entanglement witness for detecting nonbiseparable states, have been introduced for three qubit density matrix by using convex optimization problem. Finally, the four spin reduced density matrix has been investigated by restricting the density matrix to the irreducible representations of Sn. The restricted density matrix to the subspaces of the irreducible representations: Ssym, S3,1 and S2,2 are denoted by ρsym, ρ3,1 and ρ2,2, respectively. It has been shown that some highly entangled classes (by using the results of Miyake [Phys. Rev. A 67, 012108 (2003)] for entanglement classification) do not exist in the blocks of density matrix ρ3,1 and ρ2,2, so these classes do not exist in the total Fermi gas density matrix.

Algebraic techniques for diagonalization of a split quaternion matrix in split quaternionic mechanics

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

Jiang, Tongsong, E-mail: jiangtongsong@sina.com; Department of Mathematics, Heze University, Heze, Shandong 274015; Jiang, Ziwu

In the study of the relation between complexified classical and non-Hermitian quantum mechanics, physicists found that there are links to quaternionic and split quaternionic mechanics, and this leads to the possibility of employing algebraic techniques of split quaternions to tackle some problems in complexified classical and quantum mechanics. This paper, by means of real representation of a split quaternion matrix, studies the problem of diagonalization of a split quaternion matrix and gives algebraic techniques for diagonalization of split quaternion matrices in split quaternionic mechanics.

Multi-color incomplete Cholesky conjugate gradient methods for vector computers

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

Poole, E.L.

1986-01-01

This research is concerned with the solution on vector computers of linear systems of equations. Ax = b, where A is a large, sparse symmetric positive definite matrix with non-zero elements lying only along a few diagonals of the matrix. The system is solved using the incomplete Cholesky conjugate gradient method (ICCG). Multi-color orderings are used of the unknowns in the linear system to obtain p-color matrices for which a no-fill block ICCG method is implemented on the CYBER 205 with O(N/p) length vector operations in both the decomposition of A and, more importantly, in the forward and back solvesmore » necessary at each iteration of the method. (N is the number of unknowns and p is a small constant). A p-colored matrix is a matrix that can be partitioned into a p x p block matrix where the diagonal blocks are diagonal matrices. The matrix is stored by diagonals and matrix multiplication by diagonals is used to carry out the decomposition of A and the forward and back solves. Additionally, if the vectors across adjacent blocks line up, then some of the overhead associated with vector startups can be eliminated in the matrix vector multiplication necessary at each conjugate gradient iteration. Necessary and sufficient conditions are given to determine which multi-color orderings of the unknowns correspond to p-color matrices, and a process is indicated for choosing multi-color orderings.« less

A fully redundant double difference algorithm for obtaining minimum variance estimates from GPS observations

NASA Technical Reports Server (NTRS)

Melbourne, William G.

1986-01-01

In double differencing a regression system obtained from concurrent Global Positioning System (GPS) observation sequences, one either undersamples the system to avoid introducing colored measurement statistics, or one fully samples the system incurring the resulting non-diagonal covariance matrix for the differenced measurement errors. A suboptimal estimation result will be obtained in the undersampling case and will also be obtained in the fully sampled case unless the color noise statistics are taken into account. The latter approach requires a least squares weighting matrix derived from inversion of a non-diagonal covariance matrix for the differenced measurement errors instead of inversion of the customary diagonal one associated with white noise processes. Presented is the so-called fully redundant double differencing algorithm for generating a weighted double differenced regression system that yields equivalent estimation results, but features for certain cases a diagonal weighting matrix even though the differenced measurement error statistics are highly colored.

Communication: Wigner functions in action-angle variables, Bohr-Sommerfeld quantization, the Heisenberg correspondence principle, and a symmetrical quasi-classical approach to the full electronic density matrix

DOE PAGES

Miller, William H.; Cotton, Stephen J.

2016-08-28

It is pointed out that the classical phase space distribution in action-angle (a-a) variables obtained from a Wigner function depends on how the calculation is carried out: if one computes the standard Wigner function in Cartesian variables (p, x), and then replaces p and x by their expressions in terms of a-a variables, one obtains a different result than if the Wigner function is computed directly in terms of the a-a variables. Furthermore, the latter procedure gives a result more consistent with classical and semiclassical theory - e.g., by incorporating the Bohr-Sommerfeld quantization condition (quantum states defined by integer valuesmore » of the action variable) as well as the Heisenberg correspondence principle for matrix elements of an operator between such states - and has also been shown to be more accurate when applied to electronically non-adiabatic applications as implemented within the recently developed symmetrical quasi-classical (SQC) Meyer-Miller (MM) approach. Moreover, use of the Wigner function (obtained directly) in a-a variables shows how our standard SQC/MM approach can be used to obtain off-diagonal elements of the electronic density matrix by processing in a different way the same set of trajectories already used (in the SQC/MM methodology) to obtain the diagonal elements.« less

Communication: Wigner functions in action-angle variables, Bohr-Sommerfeld quantization, the Heisenberg correspondence principle, and a symmetrical quasi-classical approach to the full electronic density matrix.

PubMed

Miller, William H; Cotton, Stephen J

2016-08-28

It is pointed out that the classical phase space distribution in action-angle (a-a) variables obtained from a Wigner function depends on how the calculation is carried out: if one computes the standard Wigner function in Cartesian variables (p, x), and then replaces p and x by their expressions in terms of a-a variables, one obtains a different result than if the Wigner function is computed directly in terms of the a-a variables. Furthermore, the latter procedure gives a result more consistent with classical and semiclassical theory-e.g., by incorporating the Bohr-Sommerfeld quantization condition (quantum states defined by integer values of the action variable) as well as the Heisenberg correspondence principle for matrix elements of an operator between such states-and has also been shown to be more accurate when applied to electronically non-adiabatic applications as implemented within the recently developed symmetrical quasi-classical (SQC) Meyer-Miller (MM) approach. Moreover, use of the Wigner function (obtained directly) in a-a variables shows how our standard SQC/MM approach can be used to obtain off-diagonal elements of the electronic density matrix by processing in a different way the same set of trajectories already used (in the SQC/MM methodology) to obtain the diagonal elements.

Dynamic current susceptibility as a probe of Majorana bound states in nanowire-based Josephson junctions

NASA Astrophysics Data System (ADS)

Trif, Mircea; Dmytruk, Olesia; Bouchiat, Hélène; Aguado, Ramón; Simon, Pascal

2018-02-01

We theoretically study a Josephson junction based on a semiconducting nanowire subject to a time-dependent flux bias. We establish a general density-matrix approach for the dynamical response of the Majorana junction and calculate the resulting flux-dependent susceptibility using both microscopic and effective low-energy descriptions for the nanowire. We find that the diagonal component of the susceptibility, associated with the dynamics of the Majorana state populations, dominates over the standard Kubo contribution for a wide range of experimentally relevant parameters. The diagonal term, explored, in this Rapid Communication, in the context of Majorana physics, allows probing accurately the presence of Majorana bound states in the junction.

The difference between two random mixed quantum states: exact and asymptotic spectral analysis

NASA Astrophysics Data System (ADS)

Mejía, José; Zapata, Camilo; Botero, Alonso

2017-01-01

We investigate the spectral statistics of the difference of two density matrices, each of which is independently obtained by partially tracing a random bipartite pure quantum state. We first show how a closed-form expression for the exact joint eigenvalue probability density function for arbitrary dimensions can be obtained from the joint probability density function of the diagonal elements of the difference matrix, which is straightforward to compute. Subsequently, we use standard results from free probability theory to derive a relatively simple analytic expression for the asymptotic eigenvalue density (AED) of the difference matrix ensemble, and using Carlson’s theorem, we obtain an expression for its absolute moments. These results allow us to quantify the typical asymptotic distance between the two random mixed states using various distance measures; in particular, we obtain the almost sure asymptotic behavior of the operator norm distance and the trace distance.

Recovering hidden diagonal structures via non-negative matrix factorization with multiple constraints.

PubMed

Yang, Xi; Han, Guoqiang; Cai, Hongmin; Song, Yan

2017-03-31

Revealing data with intrinsically diagonal block structures is particularly useful for analyzing groups of highly correlated variables. Earlier researches based on non-negative matrix factorization (NMF) have been shown to be effective in representing such data by decomposing the observed data into two factors, where one factor is considered to be the feature and the other the expansion loading from a linear algebra perspective. If the data are sampled from multiple independent subspaces, the loading factor would possess a diagonal structure under an ideal matrix decomposition. However, the standard NMF method and its variants have not been reported to exploit this type of data via direct estimation. To address this issue, a non-negative matrix factorization with multiple constraints model is proposed in this paper. The constraints include an sparsity norm on the feature matrix and a total variational norm on each column of the loading matrix. The proposed model is shown to be capable of efficiently recovering diagonal block structures hidden in observed samples. An efficient numerical algorithm using the alternating direction method of multipliers model is proposed for optimizing the new model. Compared with several benchmark models, the proposed method performs robustly and effectively for simulated and real biological data.

Gravitational collapse and Hawking-like radiation of a shell in AdS spacetime

NASA Astrophysics Data System (ADS)

Saini, Anshul; Stojkovic, Dejan

2018-01-01

In this paper, we study the collapse of a massive shell in 2 +1 and 3 +1 dimensional gravity with anti-de Sitter asymptotics. Using the Gauss-Codazzi method, we derive gravitational equations of motion of the shell. We then use the functional Schrödinger formalism to calculate the spectrum of particles produced during the collapse. At the late time, radiation agrees very well with the standard Hawking results. In 3 +1 dimensions, we reproduce the Hawking-Page transition. We then construct the density matrix of this collapsing system and analyze the information content in the emitted radiation. We find that the off-diagonal elements of the density matrix are very important in preserving the unitarity of the system.

Efficient conjugate gradient algorithms for computation of the manipulator forward dynamics

NASA Technical Reports Server (NTRS)

Fijany, Amir; Scheid, Robert E.

1989-01-01

The applicability of conjugate gradient algorithms for computation of the manipulator forward dynamics is investigated. The redundancies in the previously proposed conjugate gradient algorithm are analyzed. A new version is developed which, by avoiding these redundancies, achieves a significantly greater efficiency. A preconditioned conjugate gradient algorithm is also presented. A diagonal matrix whose elements are the diagonal elements of the inertia matrix is proposed as the preconditioner. In order to increase the computational efficiency, an algorithm is developed which exploits the synergism between the computation of the diagonal elements of the inertia matrix and that required by the conjugate gradient algorithm.

Stiffening of fluid membranes due to thermal undulations: density-matrix renormalization-group study.

PubMed

Nishiyama, Yoshihiro

2002-12-01

It has been considered that the effective bending rigidity of fluid membranes should be reduced by thermal undulations. However, recent thorough investigation by Pinnow and Helfrich revealed the significance of measure factors for the partition sum. Accepting the local curvature as a statistical measure, they found that fluid membranes are stiffened macroscopically. In order to examine this remarkable idea, we performed extensive ab initio simulations for a fluid membrane. We set up a transfer matrix that is diagonalized by means of the density-matrix renormalization group. Our method has an advantage, in that it allows us to survey various statistical measures. As a consequence, we found that the effective bending rigidity flows toward strong coupling under the choice of local curvature as a statistical measure. On the contrary, for other measures such as normal displacement and tilt angle, we found a clear tendency toward softening.

Diagonalization of complex symmetric matrices: Generalized Householder reflections, iterative deflation and implicit shifts

NASA Astrophysics Data System (ADS)

Noble, J. H.; Lubasch, M.; Stevens, J.; Jentschura, U. D.

2017-12-01

We describe a matrix diagonalization algorithm for complex symmetric (not Hermitian) matrices, A ̲ =A̲T, which is based on a two-step algorithm involving generalized Householder reflections based on the indefinite inner product 〈 u ̲ , v ̲ 〉 ∗ =∑iuivi. This inner product is linear in both arguments and avoids complex conjugation. The complex symmetric input matrix is transformed to tridiagonal form using generalized Householder transformations (first step). An iterative, generalized QL decomposition of the tridiagonal matrix employing an implicit shift converges toward diagonal form (second step). The QL algorithm employs iterative deflation techniques when a machine-precision zero is encountered "prematurely" on the super-/sub-diagonal. The algorithm allows for a reliable and computationally efficient computation of resonance and antiresonance energies which emerge from complex-scaled Hamiltonians, and for the numerical determination of the real energy eigenvalues of pseudo-Hermitian and PT-symmetric Hamilton matrices. Numerical reference values are provided.

Effect of oscillator strength and intermediate resonance on the performance of resonant phonon-based terahertz quantum cascade lasers

NASA Astrophysics Data System (ADS)

Fathololoumi, S.; Dupont, E.; Wasilewski, Z. R.; Chan, C. W. I.; Razavipour, S. G.; Laframboise, S. R.; Huang, Shengxi; Hu, Q.; Ban, D.; Liu, H. C.

2013-03-01

We experimentally investigated the effect of oscillator strength (radiative transition diagonality) on the performance of resonant phonon-based terahertz quantum cascade lasers that have been optimized using a simplified density matrix formalism. Our results show that the maximum lasing temperature (Tmax) is roughly independent of laser transition diagonality within the lasing frequency range of the devices under test (3.2-3.7 THz) when cavity loss is kept low. Furthermore, the threshold current can be lowered by employing more diagonal transition designs, which can effectively suppress parasitic leakage caused by intermediate resonance between the injection and the downstream extraction levels. Nevertheless, the current carrying capacity through the designed lasing channel in more diagonal designs may sacrifice even more, leading to electrical instability and, potentially, complete inhibition of the device's lasing operation. We propose a hypothesis based on electric-field domain formation and competition/switching of different current-carrying channels to explain observed electrical instability in devices with lower oscillator strengths. The study indicates that not only should designers maximize Tmax during device optimization but also they should always consider the risk of electrical instability in device operation.

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids.

PubMed

Aradi, Bálint; Niklasson, Anders M N; Frauenheim, Thomas

2015-07-14

A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born-Oppenheimer molecular dynamics. For systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can be applied to a broad range of problems in materials science, chemistry, and biology.

Bayesian block-diagonal variable selection and model averaging

PubMed Central

Papaspiliopoulos, O.; Rossell, D.

2018-01-01

Summary We propose a scalable algorithmic framework for exact Bayesian variable selection and model averaging in linear models under the assumption that the Gram matrix is block-diagonal, and as a heuristic for exploring the model space for general designs. In block-diagonal designs our approach returns the most probable model of any given size without resorting to numerical integration. The algorithm also provides a novel and efficient solution to the frequentist best subset selection problem for block-diagonal designs. Posterior probabilities for any number of models are obtained by evaluating a single one-dimensional integral, and other quantities of interest such as variable inclusion probabilities and model-averaged regression estimates are obtained by an adaptive, deterministic one-dimensional numerical integration. The overall computational cost scales linearly with the number of blocks, which can be processed in parallel, and exponentially with the block size, rendering it most adequate in situations where predictors are organized in many moderately-sized blocks. For general designs, we approximate the Gram matrix by a block-diagonal matrix using spectral clustering and propose an iterative algorithm that capitalizes on the block-diagonal algorithms to explore efficiently the model space. All methods proposed in this paper are implemented in the R library mombf. PMID:29861501

Sensitivity of coronal loop sausage mode frequencies and decay rates to radial and longitudinal density inhomogeneities: a spectral approach

NASA Astrophysics Data System (ADS)

Cally, Paul S.; Xiong, Ming

2018-01-01

Fast sausage modes in solar magnetic coronal loops are only fully contained in unrealistically short dense loops. Otherwise they are leaky, losing energy to their surrounds as outgoing waves. This causes any oscillation to decay exponentially in time. Simultaneous observations of both period and decay rate therefore reveal the eigenfrequency of the observed mode, and potentially insight into the tubes’ nonuniform internal structure. In this article, a global spectral description of the oscillations is presented that results in an implicit matrix eigenvalue equation where the eigenvalues are associated predominantly with the diagonal terms of the matrix. The off-diagonal terms vanish identically if the tube is uniform. A linearized perturbation approach, applied with respect to a uniform reference model, is developed that makes the eigenvalues explicit. The implicit eigenvalue problem is easily solved numerically though, and it is shown that knowledge of the real and imaginary parts of the eigenfrequency is sufficient to determine the width and density contrast of a boundary layer over which the tubes’ enhanced internal densities drop to ambient values. Linearized density kernels are developed that show sensitivity only to the extreme outside of the loops for radial fundamental modes, especially for small density enhancements, with no sensitivity to the core. Higher radial harmonics do show some internal sensitivity, but these will be more difficult to observe. Only kink modes are sensitive to the tube centres. Variation in internal and external Alfvén speed along the loop is shown to have little effect on the fundamental dimensionless eigenfrequency, though the associated eigenfunction becomes more compact at the loop apex as stratification increases, or may even displace from the apex.

Efficient Algorithms for Estimating the Absorption Spectrum within Linear Response TDDFT

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

Brabec, Jiri; Lin, Lin; Shao, Meiyue

We present two iterative algorithms for approximating the absorption spectrum of molecules within linear response of time-dependent density functional theory (TDDFT) framework. These methods do not attempt to compute eigenvalues or eigenvectors of the linear response matrix. They are designed to approximate the absorption spectrum as a function directly. They take advantage of the special structure of the linear response matrix. Neither method requires the linear response matrix to be constructed explicitly. They only require a procedure that performs the multiplication of the linear response matrix with a vector. These methods can also be easily modified to efficiently estimate themore » density of states (DOS) of the linear response matrix without computing the eigenvalues of this matrix. We show by computational experiments that the methods proposed in this paper can be much more efficient than methods that are based on the exact diagonalization of the linear response matrix. We show that they can also be more efficient than real-time TDDFT simulations. We compare the pros and cons of these methods in terms of their accuracy as well as their computational and storage cost.« less

Understanding the determinants of volatility clustering in terms of stationary Markovian processes

NASA Astrophysics Data System (ADS)

Miccichè, S.

2016-11-01

Volatility is a key variable in the modeling of financial markets. The most striking feature of volatility is that it is a long-range correlated stochastic variable, i.e. its autocorrelation function decays like a power-law τ-β for large time lags. In the present work we investigate the determinants of such feature, starting from the empirical observation that the exponent β of a certain stock's volatility is a linear function of the average correlation of such stock's volatility with all other volatilities. We propose a simple approach consisting in diagonalizing the cross-correlation matrix of volatilities and investigating whether or not the diagonalized volatilities still keep some of the original volatility stylized facts. As a result, the diagonalized volatilities result to share with the original volatilities either the power-law decay of the probability density function and the power-law decay of the autocorrelation function. This would indicate that volatility clustering is already present in the diagonalized un-correlated volatilities. We therefore present a parsimonious univariate model based on a non-linear Langevin equation that well reproduces these two stylized facts of volatility. The model helps us in understanding that the main source of volatility clustering, once volatilities have been diagonalized, is that the economic forces driving volatility can be modeled in terms of a Smoluchowski potential with logarithmic tails.

The diagonalization of cubic matrices

NASA Astrophysics Data System (ADS)

Cocolicchio, D.; Viggiano, M.

2000-08-01

This paper is devoted to analysing the problem of the diagonalization of cubic matrices. We extend the familiar algebraic approach which is based on the Cardano formulae. We rewrite the complex roots of the associated resolvent secular equation in terms of transcendental functions and we derive the diagonalizing matrix.

Conceptual DFT analysis of the fragility spectra of atoms along the minimum energy reaction coordinate.

PubMed

Ordon, Piotr; Komorowski, Ludwik; Jedrzejewski, Mateusz

2017-10-07

Theoretical justification has been provided to the method for monitoring the sequence of chemical bonds' rearrangement along a reaction path, by tracing the evolution of the diagonal elements of the Hessian matrix. Relations between the divergences of Hellman-Feynman forces and the energy and electron density derivatives have been demonstrated. By the proof presented on the grounds of the conceptual density functional theory formalism, the spectral amplitude observed on the atomic fragility spectra [L. Komorowski et al., Phys. Chem. Chem. Phys. 18, 32658 (2016)] reflects selectively the electron density modifications in bonds of an atom. In fact the spectral peaks for an atom reveal changes of the electron density occurring with bonds creation, breaking, or varying with the reaction progress.

Conceptual DFT analysis of the fragility spectra of atoms along the minimum energy reaction coordinate

NASA Astrophysics Data System (ADS)

Ordon, Piotr; Komorowski, Ludwik; Jedrzejewski, Mateusz

2017-10-01

Theoretical justification has been provided to the method for monitoring the sequence of chemical bonds' rearrangement along a reaction path, by tracing the evolution of the diagonal elements of the Hessian matrix. Relations between the divergences of Hellman-Feynman forces and the energy and electron density derivatives have been demonstrated. By the proof presented on the grounds of the conceptual density functional theory formalism, the spectral amplitude observed on the atomic fragility spectra [L. Komorowski et al., Phys. Chem. Chem. Phys. 18, 32658 (2016)] reflects selectively the electron density modifications in bonds of an atom. In fact the spectral peaks for an atom reveal changes of the electron density occurring with bonds creation, breaking, or varying with the reaction progress.

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids

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

Aradi, Bálint; Niklasson, Anders M. N.; Frauenheim, Thomas

A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born–Oppenheimer molecular dynamics. Furthermore, for systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can also be applied to a broad range of problems in materialsmore » science, chemistry, and biology.« less

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids

DOE PAGES

Aradi, Bálint; Niklasson, Anders M. N.; Frauenheim, Thomas

2015-06-26

A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born–Oppenheimer molecular dynamics. Furthermore, for systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can also be applied to a broad range of problems in materialsmore » science, chemistry, and biology.« less

Introduction to Computational Chemistry: Teaching Hu¨ckel Molecular Orbital Theory Using an Excel Workbook for Matrix Diagonalization

ERIC Educational Resources Information Center

Litofsky, Joshua; Viswanathan, Rama

2015-01-01

Matrix diagonalization, the key technique at the heart of modern computational chemistry for the numerical solution of the Schrödinger equation, can be easily introduced in the physical chemistry curriculum in a pedagogical context using simple Hückel molecular orbital theory for p bonding in molecules. We present details and results of…

The Density Matrix for Single-mode Light after k-Photon Absorption

NASA Astrophysics Data System (ADS)

Voigt, H.; Bandilla, A.

In order to continue and generalize the studies of the density matrix of a light field undergoing k-photon absorption, in this paper we put the emphasis on the off-diagonal elements. The solution obtained earlier for the diagonal elements describing the photon statistics can be found as a special case but will not be discussed again. The general solution calculated by recursion shows an asymptotic behaviour if the initial photon number is sufficiently high. Only the initial phase information survives. Illustrating the solution we start with coherent light and a generalized coherent state.Translated AbstractDie Dichtematrix eines Lichtstrahls nach k-Photonen-Absorption aus einer ModeWir führen die Betrachtungen über das Verhalten der Dichtematrix eines Lichtfeldes nach k-Photonen-Absorption aus einer Mode verallgemeinernd weiter und konzentrieren uns auf die Nichtdiagonalelemente. Die im folgenden angegebene allgemeine Lösung, die durch Rekursion gefunden wurde, enthält die schon früher erhaltene, jedoch hier nicht weiter diskutierte Lösung für die Diagonalelemente als Spezialfall. Sie zeigt ferner, daß es einen asymptotischen Zustand gibt, der eine von der Ausgangsintensität unabhängige Information über die Ausgangsphase enthält. Zur Diskussion der Lösung werden verschiedene Anfangsbedingungen betrachtet, so z. B. kohärentes Licht und kohärentes Licht, das ein Medium mit nichtlinearem Brechungsindex durchlaufen hat (Kerr-Effekt).

Quench action and Rényi entropies in integrable systems

NASA Astrophysics Data System (ADS)

Alba, Vincenzo; Calabrese, Pasquale

2017-09-01

Entropy is a fundamental concept in equilibrium statistical mechanics, yet its origin in the nonequilibrium dynamics of isolated quantum systems is not fully understood. A strong consensus is emerging around the idea that the stationary thermodynamic entropy is the von Neumann entanglement entropy of a large subsystem embedded in an infinite system. Also motivated by cold-atom experiments, here we consider the generalization to Rényi entropies. We develop a new technique to calculate the diagonal Rényi entropy in the quench action formalism. In the spirit of the replica treatment for the entanglement entropy, the diagonal Rényi entropies are generalized free energies evaluated over a thermodynamic macrostate which depends on the Rényi index and, in particular, is not the same state describing von Neumann entropy. The technical reason for this perhaps surprising result is that the evaluation of the moments of the diagonal density matrix shifts the saddle point of the quench action. An interesting consequence is that different Rényi entropies encode information about different regions of the spectrum of the postquench Hamiltonian. Our approach provides a very simple proof of the long-standing issue that, for integrable systems, the diagonal entropy is half of the thermodynamic one and it allows us to generalize this result to the case of arbitrary Rényi entropy.

Reduced order feedback control equations for linear time and frequency domain analysis

NASA Technical Reports Server (NTRS)

Frisch, H. P.

1981-01-01

An algorithm was developed which can be used to obtain the equations. In a more general context, the algorithm computes a real nonsingular similarity transformation matrix which reduces a real nonsymmetric matrix to block diagonal form, each block of which is a real quasi upper triangular matrix. The algorithm works with both defective and derogatory matrices and when and if it fails, the resultant output can be used as a guide for the reformulation of the mathematical equations that lead up to the ill conditioned matrix which could not be block diagonalized.

RANDOM MATRIX DIAGONALIZATION--A COMPUTER PROGRAM

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

Fuchel, K.; Greibach, R.J.; Porter, C.E.

A computer prograra is described which generates random matrices, diagonalizes them and sorts appropriately the resulting eigenvalues and eigenvector components. FAP and FORTRAN listings for the IBM 7090 computer are included. (auth)

Triple collocation-based estimation of spatially correlated observation error covariance in remote sensing soil moisture data assimilation

NASA Astrophysics Data System (ADS)

Wu, Kai; Shu, Hong; Nie, Lei; Jiao, Zhenhang

2018-01-01

Spatially correlated errors are typically ignored in data assimilation, thus degenerating the observation error covariance R to a diagonal matrix. We argue that a nondiagonal R carries more observation information making assimilation results more accurate. A method, denoted TC_Cov, was proposed for soil moisture data assimilation to estimate spatially correlated observation error covariance based on triple collocation (TC). Assimilation experiments were carried out to test the performance of TC_Cov. AMSR-E soil moisture was assimilated with a diagonal R matrix computed using the TC and assimilated using a nondiagonal R matrix, as estimated by proposed TC_Cov. The ensemble Kalman filter was considered as the assimilation method. Our assimilation results were validated against climate change initiative data and ground-based soil moisture measurements using the Pearson correlation coefficient and unbiased root mean square difference metrics. These experiments confirmed that deterioration of diagonal R assimilation results occurred when model simulation is more accurate than observation data. Furthermore, nondiagonal R achieved higher correlation coefficient and lower ubRMSD values over diagonal R in experiments and demonstrated the effectiveness of TC_Cov to estimate richly structuralized R in data assimilation. In sum, compared with diagonal R, nondiagonal R may relieve the detrimental effects of assimilation when simulated model results outperform observation data.

Workshop report on large-scale matrix diagonalization methods in chemistry theory institute

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

Bischof, C.H.; Shepard, R.L.; Huss-Lederman, S.

The Large-Scale Matrix Diagonalization Methods in Chemistry theory institute brought together 41 computational chemists and numerical analysts. The goal was to understand the needs of the computational chemistry community in problems that utilize matrix diagonalization techniques. This was accomplished by reviewing the current state of the art and looking toward future directions in matrix diagonalization techniques. This institute occurred about 20 years after a related meeting of similar size. During those 20 years the Davidson method continued to dominate the problem of finding a few extremal eigenvalues for many computational chemistry problems. Work on non-diagonally dominant and non-Hermitian problems asmore » well as parallel computing has also brought new methods to bear. The changes and similarities in problems and methods over the past two decades offered an interesting viewpoint for the success in this area. One important area covered by the talks was overviews of the source and nature of the chemistry problems. The numerical analysts were uniformly grateful for the efforts to convey a better understanding of the problems and issues faced in computational chemistry. An important outcome was an understanding of the wide range of eigenproblems encountered in computational chemistry. The workshop covered problems involving self- consistent-field (SCF), configuration interaction (CI), intramolecular vibrational relaxation (IVR), and scattering problems. In atomic structure calculations using the Hartree-Fock method (SCF), the symmetric matrices can range from order hundreds to thousands. These matrices often include large clusters of eigenvalues which can be as much as 25% of the spectrum. However, if Cl methods are also used, the matrix size can be between 10{sup 4} and 10{sup 9} where only one or a few extremal eigenvalues and eigenvectors are needed. Working with very large matrices has lead to the development of« less

Shift-and-invert parallel spectral transformation eigensolver: Massively parallel performance for density-functional based tight-binding

DOE PAGES

Zhang, Hong; Zapol, Peter; Dixon, David A.; ...

2015-11-17

The Shift-and-invert parallel spectral transformations (SIPs), a computational approach to solve sparse eigenvalue problems, is developed for massively parallel architectures with exceptional parallel scalability and robustness. The capabilities of SIPs are demonstrated by diagonalization of density-functional based tight-binding (DFTB) Hamiltonian and overlap matrices for single-wall metallic carbon nanotubes, diamond nanowires, and bulk diamond crystals. The largest (smallest) example studied is a 128,000 (2000) atom nanotube for which ~330,000 (~5600) eigenvalues and eigenfunctions are obtained in ~190 (~5) seconds when parallelized over 266,144 (16,384) Blue Gene/Q cores. Weak scaling and strong scaling of SIPs are analyzed and the performance of SIPsmore » is compared with other novel methods. Different matrix ordering methods are investigated to reduce the cost of the factorization step, which dominates the time-to-solution at the strong scaling limit. As a result, a parallel implementation of assembling the density matrix from the distributed eigenvectors is demonstrated.« less

Shift-and-invert parallel spectral transformation eigensolver: Massively parallel performance for density-functional based tight-binding

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

Zhang, Hong; Zapol, Peter; Dixon, David A.

The Shift-and-invert parallel spectral transformations (SIPs), a computational approach to solve sparse eigenvalue problems, is developed for massively parallel architectures with exceptional parallel scalability and robustness. The capabilities of SIPs are demonstrated by diagonalization of density-functional based tight-binding (DFTB) Hamiltonian and overlap matrices for single-wall metallic carbon nanotubes, diamond nanowires, and bulk diamond crystals. The largest (smallest) example studied is a 128,000 (2000) atom nanotube for which ~330,000 (~5600) eigenvalues and eigenfunctions are obtained in ~190 (~5) seconds when parallelized over 266,144 (16,384) Blue Gene/Q cores. Weak scaling and strong scaling of SIPs are analyzed and the performance of SIPsmore » is compared with other novel methods. Different matrix ordering methods are investigated to reduce the cost of the factorization step, which dominates the time-to-solution at the strong scaling limit. As a result, a parallel implementation of assembling the density matrix from the distributed eigenvectors is demonstrated.« less

Theory of an optomechanical quantum heat engine

DTIC Science & Technology

2014-08-12

control number. PLEASE DO NOT RETURN YOUR FORM TO THE ABOVE ADDRESS. University of Arizona 888 N . Euclid Ave. Tucson, AZ 85719 -4824 ABSTRACT Theory of an...modes, with a cutoff number state | N 〉 with N n̄a(b), so that the total dimension of the density matrix ρsys is ( N + 1)4. As a result the simulations...become very time consuming even for relatively modest values of N . However, due to the diagonality of thermal states in an energy basis the total

Nature of Continuous Phase Transitions in Interacting Topological Insulators

DOE PAGES

Zeng, Tian-sheng; Zhu, Wei; Zhu, Jianxin; ...

2017-11-08

Here, we revisit the effects of the Hubbard repulsion on quantum spin Hall effects (QSHE) in two-dimensional quantum lattice models. We present both unbiased exact diagonalization and density-matrix renormalization group simulations with numerical evidence for a continuous quantum phase transition (CQPT) separating QSHE from the topologically trivial antiferromagnetic phase. Our numerical results suggest that the nature of CQPT exhibits distinct finite-size scaling behaviors, which may be consistent with either Ising or XY universality classes for different time-reversal symmetric QSHE systems.

Nature of Continuous Phase Transitions in Interacting Topological Insulators

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

Zeng, Tian-sheng; Zhu, Wei; Zhu, Jianxin

Here, we revisit the effects of the Hubbard repulsion on quantum spin Hall effects (QSHE) in two-dimensional quantum lattice models. We present both unbiased exact diagonalization and density-matrix renormalization group simulations with numerical evidence for a continuous quantum phase transition (CQPT) separating QSHE from the topologically trivial antiferromagnetic phase. Our numerical results suggest that the nature of CQPT exhibits distinct finite-size scaling behaviors, which may be consistent with either Ising or XY universality classes for different time-reversal symmetric QSHE systems.

Breaking Megrelishvili protocol using matrix diagonalization

NASA Astrophysics Data System (ADS)

Arzaki, Muhammad; Triantoro Murdiansyah, Danang; Adi Prabowo, Satrio

2018-03-01

In this article we conduct a theoretical security analysis of Megrelishvili protocol—a linear algebra-based key agreement between two participants. We study the computational complexity of Megrelishvili vector-matrix problem (MVMP) as a mathematical problem that strongly relates to the security of Megrelishvili protocol. In particular, we investigate the asymptotic upper bounds for the running time and memory requirement of the MVMP that involves diagonalizable public matrix. Specifically, we devise a diagonalization method for solving the MVMP that is asymptotically faster than all of the previously existing algorithms. We also found an important counterintuitive result: the utilization of primitive matrix in Megrelishvili protocol makes the protocol more vulnerable to attacks.

The feasibility and stability of large complex biological networks: a random matrix approach.

PubMed

Stone, Lewi

2018-05-29

In the 70's, Robert May demonstrated that complexity creates instability in generic models of ecological networks having random interaction matrices A. Similar random matrix models have since been applied in many disciplines. Central to assessing stability is the "circular law" since it describes the eigenvalue distribution for an important class of random matrices A. However, despite widespread adoption, the "circular law" does not apply for ecological systems in which density-dependence operates (i.e., where a species growth is determined by its density). Instead one needs to study the far more complicated eigenvalue distribution of the community matrix S = DA, where D is a diagonal matrix of population equilibrium values. Here we obtain this eigenvalue distribution. We show that if the random matrix A is locally stable, the community matrix S = DA will also be locally stable, providing the system is feasible (i.e., all species have positive equilibria D > 0). This helps explain why, unusually, nearly all feasible systems studied here are locally stable. Large complex systems may thus be even more fragile than May predicted, given the difficulty of assembling a feasible system. It was also found that the degree of stability, or resilience of a system, depended on the minimum equilibrium population.

On the cross-stream spectral method for the Orr-Sommerfeld equation

NASA Technical Reports Server (NTRS)

Zorumski, William E.; Hodge, Steven L.

1993-01-01

Cross-stream models are defined as solutions to the Orr-Sommerfeld equation which are propagating normal to the flow direction. These models are utilized as a basis for a Hilbert space to approximate the spectrum of the Orr-Sommerfeld equation with plane Poiseuille flow. The cross-stream basis leads to a standard eigenvalue problem for the frequencies of Poiseuille flow instability waves. The coefficient matrix in the eigenvalue problem is shown to be the sum of a real matrix and a negative-imaginary diagonal matrix which represents the frequencies of the cross-stream modes. The real coefficient matrix is shown to approach a Toeplitz matrix when the row and column indices are large. The Toeplitz matrix is diagonally dominant, and the diagonal elements vary inversely in magnitude with diagonal position. The Poiseuille flow eigenvalues are shown to lie within Gersgorin disks with radii bounded by the product of the average flow speed and the axial wavenumber. It is shown that the eigenvalues approach the Gersgorin disk centers when the mode index is large, so that the method may be used to compute spectra with an essentially unlimited number of elements. When the mode index is large, the real part of the eigenvalue is the product of the axial wavenumber and the average flow speed, and the imaginary part of the eigen value is identical to the corresponding cross-stream mode frequency. The cross-stream method is numerically well-conditioned in comparison to Chebyshev based methods, providing equivalent accuracy for small mode indices and superior accuracy for large indices.

Towards an exact theory of linear absorbance and circular dichroism of pigment-protein complexes: Importance of non-secular contributions

NASA Astrophysics Data System (ADS)

Dinh, Thanh-Chung; Renger, Thomas

2015-01-01

A challenge for the theory of optical spectra of pigment-protein complexes is the equal strength of the pigment-pigment and the pigment-protein couplings. Treating both on an equal footing so far can only be managed by numerically costly approaches. Here, we exploit recent results on a normal mode analysis derived spectral density that revealed the dominance of the diagonal matrix elements of the exciton-vibrational coupling in the exciton state representation. We use a cumulant expansion technique that treats the diagonal parts exactly, includes an infinite summation of the off-diagonal parts in secular and Markov approximations, and provides a systematic perturbative way to include non-secular and non-Markov corrections. The theory is applied to a model dimer and to chlorophyll (Chl) a and Chl b homodimers of the reconstituted water-soluble chlorophyll-binding protein (WSCP) from cauliflower. The model calculations reveal that the non-secular/non-Markov effects redistribute oscillator strength from the strong to the weak exciton transition in absorbance and they diminish the rotational strength of the exciton transitions in circular dichroism. The magnitude of these corrections is in a few percent range of the overall signal, providing a quantitative explanation of the success of time-local convolution-less density matrix theory applied earlier. A close examination of the optical spectra of Chl a and Chl b homodimers in WSCP suggests that the opening angle between Qy transition dipole moments in Chl b homodimers is larger by about 9∘ than for Chl a homodimers for which a crystal structure of a related WSCP complex exists. It remains to be investigated whether this change is due to a different mutual geometry of the pigments or due to the different electronic structures of Chl a and Chl b.

Generalized Gibbs state with modified Redfield solution: Exact agreement up to second order

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

Thingna, Juzar; Wang, Jian-Sheng; Haenggi, Peter

A novel scheme for the steady state solution of the standard Redfield quantum master equation is developed which yields agreement with the exact result for the corresponding reduced density matrix up to second order in the system-bath coupling strength. We achieve this objective by use of an analytic continuation of the off-diagonal matrix elements of the Redfield solution towards its diagonal limit. Notably, our scheme does not require the provision of yet higher order relaxation tensors. Testing this modified method for a heat bath consisting of a collection of harmonic oscillators we assess that the system relaxes towards its correctmore » coupling-dependent, generalized quantum Gibbs state in second order. We numerically compare our formulation for a damped quantum harmonic system with the nonequilibrium Green's function formalism: we find good agreement at low temperatures for coupling strengths that are even larger than expected from the very regime of validity of the second-order Redfield quantum master equation. Yet another advantage of our method is that it markedly reduces the numerical complexity of the problem; thus, allowing to study efficiently large-sized system Hilbert spaces.« less

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

Miller, William H., E-mail: millerwh@berkeley.edu; Cotton, Stephen J., E-mail: StephenJCotton47@gmail.com

It is pointed out that the classical phase space distribution in action-angle (a-a) variables obtained from a Wigner function depends on how the calculation is carried out: if one computes the standard Wigner function in Cartesian variables (p, x), and then replaces p and x by their expressions in terms of a-a variables, one obtains a different result than if the Wigner function is computed directly in terms of the a-a variables. Furthermore, the latter procedure gives a result more consistent with classical and semiclassical theory—e.g., by incorporating the Bohr-Sommerfeld quantization condition (quantum states defined by integer values of themore » action variable) as well as the Heisenberg correspondence principle for matrix elements of an operator between such states—and has also been shown to be more accurate when applied to electronically non-adiabatic applications as implemented within the recently developed symmetrical quasi-classical (SQC) Meyer-Miller (MM) approach. Moreover, use of the Wigner function (obtained directly) in a-a variables shows how our standard SQC/MM approach can be used to obtain off-diagonal elements of the electronic density matrix by processing in a different way the same set of trajectories already used (in the SQC/MM methodology) to obtain the diagonal elements.« less

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

Miller, William H.; Cotton, Stephen J.

It is pointed out that the classical phase space distribution in action-angle (a-a) variables obtained from a Wigner function depends on how the calculation is carried out: if one computes the standard Wigner function in Cartesian variables (p, x), and then replaces p and x by their expressions in terms of a-a variables, one obtains a different result than if the Wigner function is computed directly in terms of the a-a variables. Furthermore, the latter procedure gives a result more consistent with classical and semiclassical theory - e.g., by incorporating the Bohr-Sommerfeld quantization condition (quantum states defined by integer valuesmore » of the action variable) as well as the Heisenberg correspondence principle for matrix elements of an operator between such states - and has also been shown to be more accurate when applied to electronically non-adiabatic applications as implemented within the recently developed symmetrical quasi-classical (SQC) Meyer-Miller (MM) approach. Moreover, use of the Wigner function (obtained directly) in a-a variables shows how our standard SQC/MM approach can be used to obtain off-diagonal elements of the electronic density matrix by processing in a different way the same set of trajectories already used (in the SQC/MM methodology) to obtain the diagonal elements.« less

Commander and User Perceptions of the Army’s Intransit Visibility (ITV) Architecture

DTIC Science & Technology

2007-03-01

covariance matrix; (c) Bartlett’s test of Sphericity; and (d) Kaiser-Meyer- Olkin ( KMO ) measure of sampling adequacy. The inter-item correlation matrix...001), and all diagonal terms had a value of 1 while off-diagonal terms were 0. The KMO measure of sampling adequacy reflects the homogeneity...amongst the variables and serves as an index for comparing the magnitudes of correlation coefficients to partial correlation coefficients. KMO values at

Transformation matrices between non-linear and linear differential equations

NASA Technical Reports Server (NTRS)

Sartain, R. L.

1983-01-01

In the linearization of systems of non-linear differential equations, those systems which can be exactly transformed into the second order linear differential equation Y"-AY'-BY=0 where Y, Y', and Y" are n x 1 vectors and A and B are constant n x n matrices of real numbers were considered. The 2n x 2n matrix was used to transform the above matrix equation into the first order matrix equation X' = MX. Specially the matrix M and the conditions which will diagonalize or triangularize M were studied. Transformation matrices P and P sub -1 were used to accomplish this diagonalization or triangularization to return to the solution of the second order matrix differential equation system from the first order system.

High-performance implementation of Chebyshev filter diagonalization for interior eigenvalue computations

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

Pieper, Andreas; Kreutzer, Moritz; Alvermann, Andreas, E-mail: alvermann@physik.uni-greifswald.de

2016-11-15

We study Chebyshev filter diagonalization as a tool for the computation of many interior eigenvalues of very large sparse symmetric matrices. In this technique the subspace projection onto the target space of wanted eigenvectors is approximated with filter polynomials obtained from Chebyshev expansions of window functions. After the discussion of the conceptual foundations of Chebyshev filter diagonalization we analyze the impact of the choice of the damping kernel, search space size, and filter polynomial degree on the computational accuracy and effort, before we describe the necessary steps towards a parallel high-performance implementation. Because Chebyshev filter diagonalization avoids the need formore » matrix inversion it can deal with matrices and problem sizes that are presently not accessible with rational function methods based on direct or iterative linear solvers. To demonstrate the potential of Chebyshev filter diagonalization for large-scale problems of this kind we include as an example the computation of the 10{sup 2} innermost eigenpairs of a topological insulator matrix with dimension 10{sup 9} derived from quantum physics applications.« less

Convergence of Transition Probability Matrix in CLVMarkov Models

NASA Astrophysics Data System (ADS)

Permana, D.; Pasaribu, U. S.; Indratno, S. W.; Suprayogi, S.

2018-04-01

A transition probability matrix is an arrangement of transition probability from one states to another in a Markov chain model (MCM). One of interesting study on the MCM is its behavior for a long time in the future. The behavior is derived from one property of transition probabilty matrix for n steps. This term is called the convergence of the n-step transition matrix for n move to infinity. Mathematically, the convergence of the transition probability matrix is finding the limit of the transition matrix which is powered by n where n moves to infinity. The convergence form of the transition probability matrix is very interesting as it will bring the matrix to its stationary form. This form is useful for predicting the probability of transitions between states in the future. The method usually used to find the convergence of transition probability matrix is through the process of limiting the distribution. In this paper, the convergence of the transition probability matrix is searched using a simple concept of linear algebra that is by diagonalizing the matrix.This method has a higher level of complexity because it has to perform the process of diagonalization in its matrix. But this way has the advantage of obtaining a common form of power n of the transition probability matrix. This form is useful to see transition matrix before stationary. For example cases are taken from CLV model using MCM called Model of CLV-Markov. There are several models taken by its transition probability matrix to find its convergence form. The result is that the convergence of the matrix of transition probability through diagonalization has similarity with convergence with commonly used distribution of probability limiting method.

Fast, exact k-space sample density compensation for trajectories composed of rotationally symmetric segments, and the SNR-optimized image reconstruction from non-Cartesian samples.

PubMed

Mitsouras, Dimitris; Mulkern, Robert V; Rybicki, Frank J

2008-08-01

A recently developed method for exact density compensation of non uniformly arranged samples relies on the analytically known cross-correlations of Fourier basis functions corresponding to the traced k-space trajectory. This method produces a linear system whose solution represents compensated samples that normalize the contribution of each independent element of information that can be expressed by the underlying trajectory. Unfortunately, linear system-based density compensation approaches quickly become computationally demanding with increasing number of samples (i.e., image resolution). Here, it is shown that when a trajectory is composed of rotationally symmetric interleaves, such as spiral and PROPELLER trajectories, this cross-correlations method leads to a highly simplified system of equations. Specifically, it is shown that the system matrix is circulant block-Toeplitz so that the linear system is easily block-diagonalized. The method is described and demonstrated for 32-way interleaved spiral trajectories designed for 256 image matrices; samples are compensated non iteratively in a few seconds by solving the small independent block-diagonalized linear systems in parallel. Because the method is exact and considers all the interactions between all acquired samples, up to a 10% reduction in reconstruction error concurrently with an up to 30% increase in signal to noise ratio are achieved compared to standard density compensation methods. (c) 2008 Wiley-Liss, Inc.

Matrix-product-operator approach to the nonequilibrium steady state of driven-dissipative quantum arrays

NASA Astrophysics Data System (ADS)

Mascarenhas, Eduardo; Flayac, Hugo; Savona, Vincenzo

2015-08-01

We develop a numerical procedure to efficiently model the nonequilibrium steady state of one-dimensional arrays of open quantum systems based on a matrix-product operator ansatz for the density matrix. The procedure searches for the null eigenvalue of the Liouvillian superoperator by sweeping along the system while carrying out a partial diagonalization of the single-site stationary problem. It bears full analogy to the density-matrix renormalization-group approach to the ground state of isolated systems, and its numerical complexity scales as a power law with the bond dimension. The method brings considerable advantage when compared to the integration of the time-dependent problem via Trotter decomposition, as it can address arbitrarily long-ranged couplings. Additionally, it ensures numerical stability in the case of weakly dissipative systems thanks to a slow tuning of the dissipation rates along the sweeps. We have tested the method on a driven-dissipative spin chain, under various assumptions for the Hamiltonian, drive, and dissipation parameters, and compared the results to those obtained both by Trotter dynamics and Monte Carlo wave function methods. Accurate and numerically stable convergence was always achieved when applying the method to systems with a gapped Liouvillian and a nondegenerate steady state.

Diagonalization of transfer matrix of supersymmetry U{sub q}(sl-caret(M+1|N+1)) chain with a boundary

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

Kojima, Takeo

2013-04-15

We study the supersymmetry U{sub q}(sl-caret(M+1|N+1)) analogue of the supersymmetric t-J model with a boundary. Our approach is based on the algebraic analysis method of solvable lattice models. We diagonalize the commuting transfer matrix by using the bosonizations of the vertex operators associated with the quantum affine supersymmetry U{sub q}(sl-caret(M+1|N+1)).

Naval Research Logistics Quarterly. Volume 28, Number 4,

DTIC Science & Technology

1981-12-01

Fan [31 and an observation by Meijerink and van der Vorst [181 guarantee that after pivoting on any diagonal element of a diagonally dominant M- matrix...Science, 3, 255-269 (1957). 1181 Meijerink, J. and H. Van der Vorst, "An Iterative Solution Method for Linear Systems of which the Coefficient Matrix Is a...Hee, K., A. Hordijk and J. Van der Wal, "Successive Approximations for Convergent Dynamic Programming," in Markov Decision Theory, H. Tijms and J

Reduced-Density-Matrix Description of Decoherence and Relaxation Processes for Electron-Spin Systems

NASA Astrophysics Data System (ADS)

Jacobs, Verne

2017-04-01

Electron-spin systems are investigated using a reduced-density-matrix description. Applications of interest include trapped atomic systems in optical lattices, semiconductor quantum dots, and vacancy defect centers in solids. Complimentary time-domain (equation-of-motion) and frequency-domain (resolvent-operator) formulations are self-consistently developed. The general non-perturbative and non-Markovian formulations provide a fundamental framework for systematic evaluations of corrections to the standard Born (lowest-order-perturbation) and Markov (short-memory-time) approximations. Particular attention is given to decoherence and relaxation processes, as well as spectral-line broadening phenomena, that are induced by interactions with photons, phonons, nuclear spins, and external electric and magnetic fields. These processes are treated either as coherent interactions or as environmental interactions. The environmental interactions are incorporated by means of the general expressions derived for the time-domain and frequency-domain Liouville-space self-energy operators, for which the tetradic-matrix elements are explicitly evaluated in the diagonal-resolvent, lowest-order, and Markov (short-memory time) approximations. Work supported by the Office of Naval Research through the Basic Research Program at The Naval Research Laboratory.

ASSET: Analysis of Sequences of Synchronous Events in Massively Parallel Spike Trains

PubMed Central

Canova, Carlos; Denker, Michael; Gerstein, George; Helias, Moritz

2016-01-01

With the ability to observe the activity from large numbers of neurons simultaneously using modern recording technologies, the chance to identify sub-networks involved in coordinated processing increases. Sequences of synchronous spike events (SSEs) constitute one type of such coordinated spiking that propagates activity in a temporally precise manner. The synfire chain was proposed as one potential model for such network processing. Previous work introduced a method for visualization of SSEs in massively parallel spike trains, based on an intersection matrix that contains in each entry the degree of overlap of active neurons in two corresponding time bins. Repeated SSEs are reflected in the matrix as diagonal structures of high overlap values. The method as such, however, leaves the task of identifying these diagonal structures to visual inspection rather than to a quantitative analysis. Here we present ASSET (Analysis of Sequences of Synchronous EvenTs), an improved, fully automated method which determines diagonal structures in the intersection matrix by a robust mathematical procedure. The method consists of a sequence of steps that i) assess which entries in the matrix potentially belong to a diagonal structure, ii) cluster these entries into individual diagonal structures and iii) determine the neurons composing the associated SSEs. We employ parallel point processes generated by stochastic simulations as test data to demonstrate the performance of the method under a wide range of realistic scenarios, including different types of non-stationarity of the spiking activity and different correlation structures. Finally, the ability of the method to discover SSEs is demonstrated on complex data from large network simulations with embedded synfire chains. Thus, ASSET represents an effective and efficient tool to analyze massively parallel spike data for temporal sequences of synchronous activity. PMID:27420734

Anisotropy-driven transition from the Moore-Read state to quantum Hall stripes

NASA Astrophysics Data System (ADS)

Zhu, Zheng; Sodemann, Inti; Sheng, D. N.; Fu, Liang

2017-05-01

We investigate the nature of the quantum Hall liquid in a half-filled second Landau level (n =1 ) as a function of band mass anisotropy using numerical exact diagonalization and density matrix renormalization group methods. We find increasing the mass anisotropy induces a quantum phase transition from the Moore-Read state to a charge density wave state. By analyzing the energy spectrum, guiding center structure factors, and by adding weak pinning potentials, we show that this charge density wave is a unidirectional quantum Hall stripe, which has a periodicity of a few magnetic lengths and survives in the thermodynamic limit. We find smooth profiles for the guiding center occupation function that reveal the strong coupling nature of the array of chiral Luttinger liquids residing at the stripe edges.

Iterative algorithm for joint zero diagonalization with application in blind source separation.

PubMed

Zhang, Wei-Tao; Lou, Shun-Tian

2011-07-01

A new iterative algorithm for the nonunitary joint zero diagonalization of a set of matrices is proposed for blind source separation applications. On one hand, since the zero diagonalizer of the proposed algorithm is constructed iteratively by successive multiplications of an invertible matrix, the singular solutions that occur in the existing nonunitary iterative algorithms are naturally avoided. On the other hand, compared to the algebraic method for joint zero diagonalization, the proposed algorithm requires fewer matrices to be zero diagonalized to yield even better performance. The extension of the algorithm to the complex and nonsquare mixing cases is also addressed. Numerical simulations on both synthetic data and blind source separation using time-frequency distributions illustrate the performance of the algorithm and provide a comparison to the leading joint zero diagonalization schemes.

Research on numerical algorithms for large space structures

NASA Technical Reports Server (NTRS)

Denman, E. D.

1981-01-01

Numerical algorithms for analysis and design of large space structures are investigated. The sign algorithm and its application to decoupling of differential equations are presented. The generalized sign algorithm is given and its application to several problems discussed. The Laplace transforms of matrix functions and the diagonalization procedure for a finite element equation are discussed. The diagonalization of matrix polynomials is considered. The quadrature method and Laplace transforms is discussed and the identification of linear systems by the quadrature method investigated.

The Development and Application of Random Matrix Theory in Adaptive Signal Processing in the Sample Deficient Regime

DTIC Science & Technology

2014-09-01

optimal diagonal loading which minimizes the MSE. The be- havior of optimal diagonal loading when the arrival process is composed of plane waves embedded...observation vectors. The examples of the ensemble correlation matrix corresponding to the input process consisting of a single or multiple plane waves...Y ∗ij is a complex-conjugate of Yij. This result is used in order to evaluate the expectations of different quadratic forms. The Poincare -Nash

Line Interference Effects Using a Refined Robert-Bonamy Formalism: the Test Case of the Isotropic Raman Spectra of Autoperturbed N2

NASA Technical Reports Server (NTRS)

Boulet, Christian; Ma, Qiancheng; Thibault, Franck

2014-01-01

A symmetrized version of the recently developed refined Robert-Bonamy formalism [Q. Ma, C. Boulet, and R. H. Tipping, J. Chem. Phys. 139, 034305 (2013)] is proposed. This model takes into account line coupling effects and hence allows the calculation of the off-diagonal elements of the relaxation matrix, without neglecting the rotational structure of the perturbing molecule. The formalism is applied to the isotropic Raman spectra of autoperturbed N2 for which a benchmark quantum relaxation matrix has recently been proposed. The consequences of the classical path approximation are carefully analyzed. Methods correcting for effects of inelasticity are considered. While in the right direction, these corrections appear to be too crude to provide off diagonal elements which would yield, via the sum rule, diagonal elements in good agreement with the quantum results. In order to overcome this difficulty, a re-normalization procedure is applied, which ensures that the off-diagonal elements do lead to the exact quantum diagonal elements. The agreement between the (re-normalized) semi-classical and quantum relaxation matrices is excellent, at least for the Raman spectra of N2, opening the way to the analysis of more complex molecular systems.

Characterizing the inverses of block tridiagonal, block Toeplitz matrices

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

Boffi, Nicholas M.; Hill, Judith C.; Reuter, Matthew G.

2014-12-04

We consider the inversion of block tridiagonal, block Toeplitz matrices and comment on the behaviour of these inverses as one moves away from the diagonal. Using matrix M bius transformations, we first present an O(1) representation (with respect to the number of block rows and block columns) for the inverse matrix and subsequently use this representation to characterize the inverse matrix. There are four symmetry-distinct cases where the blocks of the inverse matrix (i) decay to zero on both sides of the diagonal, (ii) oscillate on both sides, (iii) decay on one side and oscillate on the other and (iv)more » decay on one side and grow on the other. This characterization exposes the necessary conditions for the inverse matrix to be numerically banded and may also aid in the design of preconditioners and fast algorithms. Finally, we present numerical examples of these matrix types.« less

Ground-state properties of Na2IrO3 determined from an ab initio Hamiltonian and its extensions containing Kitaev and extended Heisenberg interactions

NASA Astrophysics Data System (ADS)

Okubo, Tsuyoshi; Shinjo, Kazuya; Yamaji, Youhei; Kawashima, Naoki; Sota, Shigetoshi; Tohyama, Takami; Imada, Masatoshi

2017-08-01

We investigate the ground state properties of Na2IrO3 based on numerical calculations of the recently proposed ab initio Hamiltonian represented by Kitaev and extended Heisenberg interactions. To overcome the limitation posed by small tractable system sizes in the exact diagonalization study employed in a previous study [Y. Yamaji et al., Phys. Rev. Lett. 113, 107201 (2014), 10.1103/PhysRevLett.113.107201], we apply a two-dimensional density matrix renormalization group and an infinite-size tensor-network method. By calculating at much larger system sizes, we critically test the validity of the exact diagonalization results. The results consistently indicate that the ground state of Na2IrO3 is a magnetically ordered state with zigzag configuration in agreement with experimental observations and the previous diagonalization study. Applications of the two independent methods in addition to the exact diagonalization study further uncover a consistent and rich phase diagram near the zigzag phase beyond the accessibility of the exact diagonalization. For example, in the parameter space away from the ab initio value of Na2IrO3 controlled by the trigonal distortion, we find three phases: (i) an ordered phase with the magnetic moment aligned mutually in 120 degrees orientation on every third hexagon, (ii) a magnetically ordered phase with a 16-site unit cell, and (iii) an ordered phase with presumably incommensurate periodicity of the moment. It suggests that potentially rich magnetic structures may appear in A2IrO3 compounds for A other than Na. The present results also serve to establish the accuracy of the first-principles approach in reproducing the available experimental results thereby further contributing to finding a route to realize the Kitaev spin liquid.

Natural occupation numbers: when do they vanish?

PubMed

Giesbertz, K J H; van Leeuwen, R

2013-09-14

The non-vanishing of the natural orbital (NO) occupation numbers of the one-particle density matrix of many-body systems has important consequences for the existence of a density matrix-potential mapping for nonlocal potentials in reduced density matrix functional theory and for the validity of the extended Koopmans' theorem. On the basis of Weyl's theorem we give a connection between the differentiability properties of the ground state wavefunction and the rate at which the natural occupations approach zero when ordered as a descending series. We show, in particular, that the presence of a Coulomb cusp in the wavefunction leads, in general, to a power law decay of the natural occupations, whereas infinitely differentiable wavefunctions typically have natural occupations that decay exponentially. We analyze for a number of explicit examples of two-particle systems that in case the wavefunction is non-analytic at its spatial diagonal (for instance, due to the presence of a Coulomb cusp) the natural orbital occupations are non-vanishing. We further derive a more general criterium for the non-vanishing of NO occupations for two-particle wavefunctions with a certain separability structure. On the basis of this criterium we show that for a two-particle system of harmonically confined electrons with a Coulombic interaction (the so-called Hookium) the natural orbital occupations never vanish.

Joint spatial-spectral hyperspectral image clustering using block-diagonal amplified affinity matrix

NASA Astrophysics Data System (ADS)

Fan, Lei; Messinger, David W.

2018-03-01

The large number of spectral channels in a hyperspectral image (HSI) produces a fine spectral resolution to differentiate between materials in a scene. However, difficult classes that have similar spectral signatures are often confused while merely exploiting information in the spectral domain. Therefore, in addition to spectral characteristics, the spatial relationships inherent in HSIs should also be considered for incorporation into classifiers. The growing availability of high spectral and spatial resolution of remote sensors provides rich information for image clustering. Besides the discriminating power in the rich spectrum, contextual information can be extracted from the spatial domain, such as the size and the shape of the structure to which one pixel belongs. In recent years, spectral clustering has gained popularity compared to other clustering methods due to the difficulty of accurate statistical modeling of data in high dimensional space. The joint spatial-spectral information could be effectively incorporated into the proximity graph for spectral clustering approach, which provides a better data representation by discovering the inherent lower dimensionality from the input space. We embedded both spectral and spatial information into our proposed local density adaptive affinity matrix, which is able to handle multiscale data by automatically selecting the scale of analysis for every pixel according to its neighborhood of the correlated pixels. Furthermore, we explored the "conductivity method," which aims at amplifying the block diagonal structure of the affinity matrix to further improve the performance of spectral clustering on HSI datasets.

Fractional charge and emergent mass hierarchy in diagonal two-leg t – J cylinders

DOE PAGES

Jiang, Yi-Fan; Jiang, Hong-Chen; Yao, Hong; ...

2017-06-06

Here, we define a class of “diagonal” tmore » $-$ J ladders rotated by π / 4 relative to the canonical lattice directions of the square lattice, and study it using density matrix renormalization group. Here, we focus on the two-leg cylinder with a doped hole concentration near x = $$\\frac{1}{4}$$ . At exactly x = $$\\frac{1}{4}$$, the system forms a period 4 charge density wave and exhibits spin-charge separation. Slightly away from $$\\frac{1}{4}$$ doping, we observe several topologically distinct types of solitons with well-defined fractionalized quantum numbers. Remarkably, given the absence of any obvious small parameter, the effective masses of the emergent solitons differ by several orders of magnitude.« less

Analysis of solar spectra in the middle ultraviolet and visible for atmospheric trace constituents measurements. [hydroxyl radicals

NASA Technical Reports Server (NTRS)

Goldman, A.

1980-01-01

Individual spectral line parameters including line positions, strengths, and intensities were generated for the sq Alpha Sigma - sq Chi Pi (0,0) band of OH, applicable to atmospheric and high temperatures. Energy levels and transition frequencies are calculated by numerically diagonalizing the Hamiltonian. Line strengths are calculated using the dipole matrix and eigenvectors derived from energy matrix diagonalization. The line strengths are compared to those calculated from previously published algebraic line strength formulas. Tables of line parameters are presented for 240 K and 4600 K.

Weak interaction probes of light nuclei

NASA Astrophysics Data System (ADS)

Towner, I. S.

1986-03-01

Experimental evidence for pion enhancement in axial charge transitions as predicted by softpion theorems is reviewed. Corrections from non-soft-pion terms seem to be limited. For transitions involving the space part of the axial-vector current, soft-pion theorems are powerless. Meson-exchange currents then involve a complicated interplay among competing process. Explicit calculations in the hard-pion model for closed-shell-plus (or minus)-one nuclei, A=15 and A= =17, are in reasonable agreement with experiment. Quenching in the off-diagonal spin-flip matrix element is larger than in the diagonal matrix element.

Preliminary results in implementing a model of the world economy on the CYBER 205: A case of large sparse nonsymmetric linear equations

NASA Technical Reports Server (NTRS)

Szyld, D. B.

1984-01-01

A brief description of the Model of the World Economy implemented at the Institute for Economic Analysis is presented, together with our experience in converting the software to vector code. For each time period, the model is reduced to a linear system of over 2000 variables. The matrix of coefficients has a bordered block diagonal structure, and we show how some of the matrix operations can be carried out on all diagonal blocks at once.

Maximum entropy formalism for the analytic continuation of matrix-valued Green's functions

NASA Astrophysics Data System (ADS)

Kraberger, Gernot J.; Triebl, Robert; Zingl, Manuel; Aichhorn, Markus

2017-10-01

We present a generalization of the maximum entropy method to the analytic continuation of matrix-valued Green's functions. To treat off-diagonal elements correctly based on Bayesian probability theory, the entropy term has to be extended for spectral functions that are possibly negative in some frequency ranges. In that way, all matrix elements of the Green's function matrix can be analytically continued; we introduce a computationally cheap element-wise method for this purpose. However, this method cannot ensure important constraints on the mathematical properties of the resulting spectral functions, namely positive semidefiniteness and Hermiticity. To improve on this, we present a full matrix formalism, where all matrix elements are treated simultaneously. We show the capabilities of these methods using insulating and metallic dynamical mean-field theory (DMFT) Green's functions as test cases. Finally, we apply the methods to realistic material calculations for LaTiO3, where off-diagonal matrix elements in the Green's function appear due to the distorted crystal structure.

Parallel algorithms for computation of the manipulator inertia matrix

NASA Technical Reports Server (NTRS)

Amin-Javaheri, Masoud; Orin, David E.

1989-01-01

The development of an O(log2N) parallel algorithm for the manipulator inertia matrix is presented. It is based on the most efficient serial algorithm which uses the composite rigid body method. Recursive doubling is used to reformulate the linear recurrence equations which are required to compute the diagonal elements of the matrix. It results in O(log2N) levels of computation. Computation of the off-diagonal elements involves N linear recurrences of varying-size and a new method, which avoids redundant computation of position and orientation transforms for the manipulator, is developed. The O(log2N) algorithm is presented in both equation and graphic forms which clearly show the parallelism inherent in the algorithm.

Line interference effects using a refined Robert-Bonamy formalism: The test case of the isotropic Raman spectra of autoperturbed N{sub 2}

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

Boulet, Christian, E-mail: Christian.boulet@u-psud.fr; Ma, Qiancheng; Thibault, Franck

A symmetrized version of the recently developed refined Robert-Bonamy formalism [Q. Ma, C. Boulet, and R. H. Tipping, J. Chem. Phys. 139, 034305 (2013)] is proposed. This model takes into account line coupling effects and hence allows the calculation of the off-diagonal elements of the relaxation matrix, without neglecting the rotational structure of the perturbing molecule. The formalism is applied to the isotropic Raman spectra of autoperturbed N{sub 2} for which a benchmark quantum relaxation matrix has recently been proposed. The consequences of the classical path approximation are carefully analyzed. Methods correcting for effects of inelasticity are considered. While inmore » the right direction, these corrections appear to be too crude to provide off diagonal elements which would yield, via the sum rule, diagonal elements in good agreement with the quantum results. In order to overcome this difficulty, a re-normalization procedure is applied, which ensures that the off-diagonal elements do lead to the exact quantum diagonal elements. The agreement between the (re-normalized) semi-classical and quantum relaxation matrices is excellent, at least for the Raman spectra of N{sub 2}, opening the way to the analysis of more complex molecular systems.« less

Probing coherence aspects of adiabatic quantum computation and control.

PubMed

Goswami, Debabrata

2007-09-28

Quantum interference between multiple excitation pathways can be used to cancel the couplings to the unwanted, nonradiative channels resulting in robustly controlling decoherence through adiabatic coherent control approaches. We propose a useful quantification of the two-level character in a multilevel system by considering the evolution of the coherent character in the quantum system as represented by the off-diagonal density matrix elements, which switches from real to imaginary as the excitation process changes from being resonant to completely adiabatic. Such counterintuitive results can be explained in terms of continuous population exchange in comparison to no population exchange under the adiabatic condition.

Investigating decoherence in a simple system

NASA Technical Reports Server (NTRS)

Albrecht, Andreas

1991-01-01

The results of some simple calculations designed to study quantum decoherence are presented. The physics of quantum decoherence are briefly reviewed, and a very simple 'toy' model is analyzed. Exact solutions are found using numerical techniques. The type of incoherence exhibited by the model can be changed by varying a coupling strength. The author explains why the conventional approach to studying decoherence by checking the diagonality of the density matrix is not always adequate. Two other approaches, the decoherence functional and the Schmidt paths approach, are applied to the toy model and contrasted to each other. Possible problems with each are discussed.

Multi-color incomplete Cholesky conjugate gradient methods for vector computers. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Poole, E. L.

1986-01-01

In this research, we are concerned with the solution on vector computers of linear systems of equations, Ax = b, where A is a larger, sparse symmetric positive definite matrix. We solve the system using an iterative method, the incomplete Cholesky conjugate gradient method (ICCG). We apply a multi-color strategy to obtain p-color matrices for which a block-oriented ICCG method is implemented on the CYBER 205. (A p-colored matrix is a matrix which can be partitioned into a pXp block matrix where the diagonal blocks are diagonal matrices). This algorithm, which is based on a no-fill strategy, achieves O(N/p) length vector operations in both the decomposition of A and in the forward and back solves necessary at each iteration of the method. We discuss the natural ordering of the unknowns as an ordering that minimizes the number of diagonals in the matrix and define multi-color orderings in terms of disjoint sets of the unknowns. We give necessary and sufficient conditions to determine which multi-color orderings of the unknowns correpond to p-color matrices. A performance model is given which is used both to predict execution time for ICCG methods and also to compare an ICCG method to conjugate gradient without preconditioning or another ICCG method. Results are given from runs on the CYBER 205 at NASA's Langley Research Center for four model problems.

E-beam generated holographic masks for optical vector-matrix multiplication

NASA Technical Reports Server (NTRS)

Arnold, S. M.; Case, S. K.

1981-01-01

An optical vector matrix multiplication scheme that encodes the matrix elements as a holographic mask consisting of linear diffraction gratings is proposed. The binary, chrome on glass masks are fabricated by e-beam lithography. This approach results in a fairly simple optical system that promises both large numerical range and high accuracy. A partitioned computer generated hologram mask was fabricated and tested. This hologram was diagonally separated outputs, compact facets and symmetry about the axis. The resultant diffraction pattern at the output plane is shown. Since the grating fringes are written at 45 deg relative to the facet boundaries, the many on-axis sidelobes from each output are seen to be diagonally separated from the adjacent output signals.

Block LU factorization

NASA Technical Reports Server (NTRS)

Demmel, James W.; Higham, Nicholas J.; Schreiber, Robert S.

1992-01-01

Many of the currently popular 'block algorithms' are scalar algorithms in which the operations have been grouped and reordered into matrix operations. One genuine block algorithm in practical use is block LU factorization, and this has recently been shown by Demmel and Higham to be unstable in general. It is shown here that block LU factorization is stable if A is block diagonally dominant by columns. Moreover, for a general matrix the level of instability in block LU factorization can be founded in terms of the condition number kappa(A) and the growth factor for Gaussian elimination without pivoting. A consequence is that block LU factorization is stable for a matrix A that is symmetric positive definite or point diagonally dominant by rows or columns as long as A is well-conditioned.

A diagonal implicit scheme for computing flows with finite-rate chemistry

NASA Technical Reports Server (NTRS)

Eberhardt, Scott; Imlay, Scott

1990-01-01

A new algorithm for solving steady, finite-rate chemistry, flow problems is presented. The new scheme eliminates the expense of inverting large block matrices that arise when species conservation equations are introduced. The source Jacobian matrix is replaced by a diagonal matrix which is tailored to account for the fastest reactions in the chemical system. A point-implicit procedure is discussed and then the algorithm is included into the LU-SGS scheme. Solutions are presented for hypervelocity reentry and Hydrogen-Oxygen combustion. For the LU-SGS scheme a CFL number in excess of 10,000 has been achieved.

Discriminating Majorana neutrino textures in light of the baryon asymmetry

NASA Astrophysics Data System (ADS)

Borah, Manikanta; Borah, Debasish; Das, Mrinal Kumar

2015-06-01

We study all possible texture zeros in the Majorana neutrino mass matrix which are allowed from neutrino oscillation as well as cosmology data when the charged lepton mass matrix is assumed to take the diagonal form. In the case of one-zero texture, we write down the Majorana phases which are assumed to be equal and the lightest neutrino mass as a function of the Dirac C P phase. In the case of two-zero texture, we numerically evaluate all the three C P phases and lightest neutrino mass by solving four real constraint equations. We then constrain texture zero mass matrices from the requirement of producing correct baryon asymmetry through the mechanism of leptogenesis by assuming the Dirac neutrino mass matrix to be diagonal. Adopting a type I seesaw framework, we consider the C P -violating out of equilibrium decay of the lightest right-handed neutrino as the source of lepton asymmetry. Apart from discriminating between the texture zero mass matrices and light neutrino mass hierarchy, we also constrain the Dirac and Majorana C P phases so that the observed baryon asymmetry can be produced. In two-zero texture, we further constrain the diagonal form of the Dirac neutrino mass matrix from the requirement of producing correct baryon asymmetry.

A single-electron picture based on the multiconfiguration time-dependent Hartree-Fock method: application to the anisotropic ionization and subsequent high-harmonic generation of the CO molecule

NASA Astrophysics Data System (ADS)

Ohmura, S.; Kato, T.; Oyamada, T.; Koseki, S.; Ohmura, H.; Kono, H.

2018-02-01

The mechanisms of anisotropic near-IR tunnel ionization and high-order harmonic generation (HHG) in a CO molecule are theoretically investigated by using the multiconfiguration time-dependent Hartree-Fock (MCTDHF) method developed for the simulation of multielectron dynamics of molecules. The multielectron dynamics obtained by numerically solving the equations of motion (EOMs) in the MCTDHF method is converted to a single orbital picture in the natural orbital representation where the first-order reduced density matrix is diagonalized. The ionization through each natural orbital is examined and the process of HHG is classified into different optical paths designated by a combinations of initial, intermediate and final natural orbitals. The EOMs for natural spin-orbitals are also derived within the framework of the MCTDHF, which maintains the first-order reduced density matrix to be a diagonal one throughout the time propagation of a many-electron wave function. The orbital dependent, time-dependent effective potentials that govern the dynamics of respective time-dependent natural orbitals are deduced from the derived EOMs, of which the temporal variation can be used to interpret the motion of the electron density associated with each natural spin-orbital. The roles of the orbital shape, multiorbital ionization, linear Stark effect and multielectron interaction in the ionization and HHG of a CO molecule are revealed by the effective potentials obtained. When the laser electric field points to the nucleus O from C, tunnel ionization from the C atom side is enhanced; a hump structure originating from multielectron interaction is then formed on the top of the field-induced distorted barrier of the HOMO effective potential. This hump formation, responsible for the directional anisotropy of tunnel ionization, restrains the influence of the linear Stark effect on the energy shifts of bound states.

Minkowski Tensors in Two Dimensions: Probing the Morphology and Isotropy of the Matter and Galaxy Density Fields

NASA Astrophysics Data System (ADS)

Appleby, Stephen; Chingangbam, Pravabati; Park, Changbom; Hong, Sungwook E.; Kim, Juhan; Ganesan, Vidhya

2018-05-01

We apply the Minkowski tensor statistics to two-dimensional slices of the three-dimensional matter density field. The Minkowski tensors are a set of functions that are sensitive to directionally dependent signals in the data and, furthermore, can be used to quantify the mean shape of density fields. We begin by reviewing the definition of Minkowski tensors and introducing a method of calculating them from a discretely sampled field. Focusing on the statistic {W}21,1—a 2 × 2 matrix—we calculate its value for both the entire excursion set and individual connected regions and holes within the set. To study the morphology of structures within the excursion set, we calculate the eigenvalues λ 1, λ 2 for the matrix {W}21,1 of each distinct connected region and hole and measure their mean shape using the ratio β \\equiv < {λ }2/{λ }1> . We compare both {W}21,1 and β for a Gaussian field and a smoothed density field generated from the latest Horizon Run 4 cosmological simulation to study the effect of gravitational collapse on these functions. The global statistic {W}21,1 is essentially independent of gravitational collapse, as the process maintains statistical isotropy. However, β is modified significantly, with overdensities becoming relatively more circular compared to underdensities at low redshifts. When applying the statistics to a redshift-space distorted density field, the matrix {W}21,1 is no longer proportional to the identity matrix, and measurements of its diagonal elements can be used to probe the large-scale velocity field.

The open quantum Brownian motions

NASA Astrophysics Data System (ADS)

Bauer, Michel; Bernard, Denis; Tilloy, Antoine

2014-09-01

Using quantum parallelism on random walks as the original seed, we introduce new quantum stochastic processes, the open quantum Brownian motions. They describe the behaviors of quantum walkers—with internal degrees of freedom which serve as random gyroscopes—interacting with a series of probes which serve as quantum coins. These processes may also be viewed as the scaling limit of open quantum random walks and we develop this approach along three different lines: the quantum trajectory, the quantum dynamical map and the quantum stochastic differential equation. We also present a study of the simplest case, with a two level system as an internal gyroscope, illustrating the interplay between the ballistic and diffusive behaviors at work in these processes. Notation H_z : orbital (walker) Hilbert space, {C}^{{Z}} in the discrete, L^2({R}) in the continuum H_c : internal spin (or gyroscope) Hilbert space H_sys=H_z\\otimesH_c : system Hilbert space H_p : probe (or quantum coin) Hilbert space, H_p={C}^2 \\rho^tot_t : density matrix for the total system (walker + internal spin + quantum coins) \\bar \\rho_t : reduced density matrix on H_sys : \\bar\\rho_t=\\int dxdy\\, \\bar\\rho_t(x,y)\\otimes | x \\rangle _z\\langle y | \\hat \\rho_t : system density matrix in a quantum trajectory: \\hat\\rho_t=\\int dxdy\\, \\hat\\rho_t(x,y)\\otimes | x \\rangle _z\\langle y | . If diagonal and localized in position: \\hat \\rho_t=\\rho_t\\otimes| X_t \\rangle _z\\langle X_t | ρt: internal density matrix in a simple quantum trajectory Xt: walker position in a simple quantum trajectory Bt: normalized Brownian motion ξt, \\xi_t^\\dagger : quantum noises

Exact diagonalization library for quantum electron models

NASA Astrophysics Data System (ADS)

Iskakov, Sergei; Danilov, Michael

2018-04-01

We present an exact diagonalization C++ template library (EDLib) for solving quantum electron models, including the single-band finite Hubbard cluster and the multi-orbital impurity Anderson model. The observables that can be computed using EDLib are single particle Green's functions and spin-spin correlation functions. This code provides three different types of Hamiltonian matrix storage that can be chosen based on the model.

A parallel algorithm for Hamiltonian matrix construction in electron-molecule collision calculations: MPI-SCATCI

NASA Astrophysics Data System (ADS)

Al-Refaie, Ahmed F.; Tennyson, Jonathan

2017-12-01

Construction and diagonalization of the Hamiltonian matrix is the rate-limiting step in most low-energy electron - molecule collision calculations. Tennyson (1996) implemented a novel algorithm for Hamiltonian construction which took advantage of the structure of the wavefunction in such calculations. This algorithm is re-engineered to make use of modern computer architectures and the use of appropriate diagonalizers is considered. Test calculations demonstrate that significant speed-ups can be gained using multiple CPUs. This opens the way to calculations which consider higher collision energies, larger molecules and / or more target states. The methodology, which is implemented as part of the UK molecular R-matrix codes (UKRMol and UKRMol+) can also be used for studies of bound molecular Rydberg states, photoionization and positron-molecule collisions.

Scattering Matrix for the Interaction between Solar Acoustic Waves and Sunspots. I. Measurements

NASA Astrophysics Data System (ADS)

Yang, Ming-Hsu; Chou, Dean-Yi; Zhao, Hui

2017-01-01

Assessing the interaction between solar acoustic waves and sunspots is a scattering problem. The scattering matrix elements are the most commonly used measured quantities to describe scattering problems. We use the wavefunctions of scattered waves of NOAAs 11084 and 11092 measured in the previous study to compute the scattering matrix elements, with plane waves as the basis. The measured scattered wavefunction is from the incident wave of radial order n to the wave of another radial order n‧, for n=0{--}5. For a time-independent sunspot, there is no mode mixing between different frequencies. An incident mode is scattered into various modes with different wavenumbers but the same frequency. Working in the frequency domain, we have the individual incident plane-wave mode, which is scattered into various plane-wave modes with the same frequency. This allows us to compute the scattering matrix element between two plane-wave modes for each frequency. Each scattering matrix element is a complex number, representing the transition from the incident mode to another mode. The amplitudes of diagonal elements are larger than those of the off-diagonal elements. The amplitude and phase of the off-diagonal elements are detectable only for n-1≤slant n\\prime ≤slant n+1 and -3{{Δ }}k≤slant δ {k}x≤slant 3{{Δ }}k, where δ {k}x is the change in the transverse component of the wavenumber and Δk = 0.035 rad Mm-1.

Phase dilemma in natural orbital functional theory from the N-representability perspective

NASA Astrophysics Data System (ADS)

Mitxelena, Ion; Rodriguez-Mayorga, Mauricio; Piris, Mario

2018-06-01

Any rigorous approach to first-order reduced density matrix ( Γ) functional theory faces the phase dilemma, that is, having to deal with a large number of possible combinations of signs in terms of the electron-electron interaction energy. This problem was discovered by reducing a ground-state energy generated from an approximate N-particle wavefunction into a functional of Γ, known as the top-down method. Here, we show that the phase dilemma also appears in the bottom-up method, in which the functional E[ Γ] is generated by progressive inclusion of N-representability conditions on the reconstructed two-particle reduced density matrix. It is shown that an adequate choice of signs is essential to accurately describe model systems with strong non-dynamic (static) electron correlation, specifically, the one-dimensional Hubbard model with periodic boundary conditions and hydrogen rings. For the latter, the Piris natural orbital functional 7 (PNOF7), with phases equal to -1 for the inter-pair energy terms containing the exchange-time-inversion integrals, agrees with exact diagonalization results.

Numerical radius and zero pattern of matrices

NASA Astrophysics Data System (ADS)

Nikiforov, Vladimir

2008-01-01

Let A be an n×n complex matrix and r be the maximum size of its principal submatrices with no off-diagonal zero entries. Suppose A has zero main diagonal and x is a unit n-vector. Then, letting ||A|| be the Frobenius norm of A, we show that2[less-than-or-equals, slant](1-1/2r-1/2n)||A||2. This inequality is tight within an additive term O(rn-2). If the matrix A is Hermitian, then2[less-than-or-equals, slant](1-1/r)||A||2. This inequality is sharp; moreover, it implies the Turán theorem for graphs.

The g Factors of Ground State of Ruby and Their Pressure-Induced Shifts

NASA Astrophysics Data System (ADS)

Ma, Dongping; Zhang, Hongmei; Chen, Jurong; Liu, Yanyun

1998-12-01

By using the theory of pressure-induced shifts and the eigenfunctions at normal and various pressures obtained from the diagonalization of the complete d3 energy matrix adopting C3v symmetry, g factors of the ground state of ruby and their pressure-induced shifts have been calculated. The results are in very good agreement with the experimental data. For the precise calculation of properties of the ground skate, it is necessary to take into account the effects of all the excited states by the diagonalization of the complete energy matrix. The project (Grant No. 19744001) supported by National Natural Science Foundation of China

Numerical Aspects of Atomic Physics: Helium Basis Sets and Matrix Diagonalization

NASA Astrophysics Data System (ADS)

Jentschura, Ulrich; Noble, Jonathan

2014-03-01

We present a matrix diagonalization algorithm for complex symmetric matrices, which can be used in order to determine the resonance energies of auto-ionizing states of comparatively simple quantum many-body systems such as helium. The algorithm is based in multi-precision arithmetic and proceeds via a tridiagonalization of the complex symmetric (not necessarily Hermitian) input matrix using generalized Householder transformations. Example calculations involving so-called PT-symmetric quantum systems lead to reference values which pertain to the imaginary cubic perturbation (the imaginary cubic anharmonic oscillator). We then proceed to novel basis sets for the helium atom and present results for Bethe logarithms in hydrogen and helium, obtained using the enhanced numerical techniques. Some intricacies of ``canned'' algorithms such as those used in LAPACK will be discussed. Our algorithm, for complex symmetric matrices such as those describing cubic resonances after complex scaling, is faster than LAPACK's built-in routines, for specific classes of input matrices. It also offer flexibility in terms of the calculation of the so-called implicit shift, which is used in order to ``pivot'' the system toward the convergence to diagonal form. We conclude with a wider overview.

Quantum critical spin-2 chain with emergent SU(3) symmetry.

PubMed

Chen, Pochung; Xue, Zhi-Long; McCulloch, I P; Chung, Ming-Chiang; Huang, Chao-Chun; Yip, S-K

2015-04-10

We study the quantum critical phase of an SU(2) symmetric spin-2 chain obtained from spin-2 bosons in a one-dimensional lattice. We obtain the scaling of the finite-size energies and entanglement entropy by exact diagonalization and density-matrix renormalization group methods. From the numerical results of the energy spectra, central charge, and scaling dimension we identify the conformal field theory describing the whole critical phase to be the SU(3)_{1} Wess-Zumino-Witten model. We find that, while the Hamiltonian is only SU(2) invariant, in this critical phase there is an emergent SU(3) symmetry in the thermodynamic limit.

Experimental observation of the 1/3 magnetization plateau in the diamond-chain compound Cu3(CO3)2(OH)2.

PubMed

Kikuchi, H; Fujii, Y; Chiba, M; Mitsudo, S; Idehara, T; Tonegawa, T; Okamoto, K; Sakai, T; Kuwai, T; Ohta, H

2005-06-10

The magnetic susceptibility, high field magnetization, and specific heat measurements of Cu3(CO3)2(OH)2, which is a model substance for the frustrating diamond spin chain model, have been performed using single crystals. Two broad peaks are observed at around 20 and 5 K in both magnetic susceptibility and specific heat results. The magnetization curve has a clear plateau at one third of the saturation magnetization. The experimental results are examined in terms of theoretical expectations based on exact diagonalization and density matrix renormalization group methods. An origin of magnetic anisotropy is also discussed.

Interband excitations in the 1D limit of two-band fractional Chern insulators

NASA Astrophysics Data System (ADS)

Jaworowski, Błażej; Kaczmarkiewicz, Piotr; Potasz, Paweł; Wójs, Arkadiusz

2018-05-01

We investigate the stability of the one-dimensional limit of ν = 1 / 3 Laughlin-like fractional Chern insulator with respect to the interband interaction. We propose a construction for the excitations in the infinite-interaction case and show that the energy gap remains finite in the thermodynamic limit. Next, by means of exact diagonalization and Density Matrix Renormalization Group approaches, we consider deviations from ideal dimerization and show that they reduce the stability of the FCI-like states. Finally, to show that our approach is not restricted to one model, we identify the dimer structure behind the thin-torus limit of other system - the checkerboard lattice.

Efficient continuous-variable state tomography using Padua points

NASA Astrophysics Data System (ADS)

Landon-Cardinal, Olivier; Govia, Luke C. G.; Clerk, Aashish A.

Further development of quantum technologies calls for efficient characterization methods for quantum systems. While recent work has focused on discrete systems of qubits, much remains to be done for continuous-variable systems such as a microwave mode in a cavity. We introduce a novel technique to reconstruct the full Husimi Q or Wigner function from measurements done at the Padua points in phase space, the optimal sampling points for interpolation in 2D. Our technique not only reduces the number of experimental measurements, but remarkably, also allows for the direct estimation of any density matrix element in the Fock basis, including off-diagonal elements. OLC acknowledges financial support from NSERC.

Cobimaximal lepton mixing from soft symmetry breaking

NASA Astrophysics Data System (ADS)

Grimus, W.; Lavoura, L.

2017-11-01

Cobimaximal lepton mixing, i.e.θ23 = 45 ° and δ = ± 90 ° in the lepton mixing matrix V, arises as a consequence of SV =V* P, where S is the permutation matrix that interchanges the second and third rows of V and P is a diagonal matrix of phase factors. We prove that any such V may be written in the form V = URP, where U is any predefined unitary matrix satisfying SU =U*, R is an orthogonal, i.e. real, matrix, and P is a diagonal matrix satisfying P2 = P. Using this theorem, we demonstrate the equivalence of two ways of constructing models for cobimaximal mixing-one way that uses a standard CP symmetry and a different way that uses a CP symmetry including μ-τ interchange. We also present two simple seesaw models to illustrate this equivalence; those models have, in addition to the CP symmetry, flavour symmetries broken softly by the Majorana mass terms of the right-handed neutrino singlets. Since each of the two models needs four scalar doublets, we investigate how to accommodate the Standard Model Higgs particle in them.

Reflection matrices with U q [osp(2) (2|2m)] symmetry

NASA Astrophysics Data System (ADS)

Vieira, R. S.; Lima-Santos, A.

2017-09-01

We propose a classification of the reflection K-matrices (solutions of the boundary Yang-Baxter equation) for the Uq[osp(2)(2\\vert 2m)]=Uq[C(2)(m+1)] vertex-model. We found four families of solutions, namely, the complete solutions, in which no elements of the reflection K-matrix is null, the block-diagonal solutions, the X-shape solutions and the diagonal solutions. We highlight that these diagonal K-matrices also hold for the Uq[osp(2)(2n+2\\vert 2m)]=Uq[D(2)(n+1, m)] vertex-model.

Group Sparse Optimization by Alternating Direction Method

DTIC Science & Technology

2012-11-22

to solving the following linear system: (β1G TG+ β2A TA)x = β1G T z −GTλ1 + β2AT b+ATλ2. (3.5) Note that GTG ∈ Rn×n is a diagonal matrix whose i-th...diagonal entry is the number of repetitions of xi in x̃. When the groups form an complete cover of the solution, the diagonal entries of GTG will be...positive, so GTG is invertible. In the next subsection, we will show that an incomplete cover case can be converted to a complete cover case by

Recurrence quantity analysis based on matrix eigenvalues

NASA Astrophysics Data System (ADS)

Yang, Pengbo; Shang, Pengjian

2018-06-01

Recurrence plots is a powerful tool for visualization and analysis of dynamical systems. Recurrence quantification analysis (RQA), based on point density and diagonal and vertical line structures in the recurrence plots, is considered to be alternative measures to quantify the complexity of dynamical systems. In this paper, we present a new measure based on recurrence matrix to quantify the dynamical properties of a given system. Matrix eigenvalues can reflect the basic characteristics of the complex systems, so we show the properties of the system by exploring the eigenvalues of the recurrence matrix. Considering that Shannon entropy has been defined as a complexity measure, we propose the definition of entropy of matrix eigenvalues (EOME) as a new RQA measure. We confirm that EOME can be used as a metric to quantify the behavior changes of the system. As a given dynamical system changes from a non-chaotic to a chaotic regime, the EOME will increase as well. The bigger EOME values imply higher complexity and lower predictability. We also study the effect of some factors on EOME,including data length, recurrence threshold, the embedding dimension, and additional noise. Finally, we demonstrate an application in physiology. The advantage of this measure lies in a high sensitivity and simple computation.

An Empirical State Error Covariance Matrix for Batch State Estimation

NASA Technical Reports Server (NTRS)

Frisbee, Joseph H., Jr.

2011-01-01

State estimation techniques serve effectively to provide mean state estimates. However, the state error covariance matrices provided as part of these techniques suffer from some degree of lack of confidence in their ability to adequately describe the uncertainty in the estimated states. A specific problem with the traditional form of state error covariance matrices is that they represent only a mapping of the assumed observation error characteristics into the state space. Any errors that arise from other sources (environment modeling, precision, etc.) are not directly represented in a traditional, theoretical state error covariance matrix. Consider that an actual observation contains only measurement error and that an estimated observation contains all other errors, known and unknown. It then follows that a measurement residual (the difference between expected and observed measurements) contains all errors for that measurement. Therefore, a direct and appropriate inclusion of the actual measurement residuals in the state error covariance matrix will result in an empirical state error covariance matrix. This empirical state error covariance matrix will fully account for the error in the state estimate. By way of a literal reinterpretation of the equations involved in the weighted least squares estimation algorithm, it is possible to arrive at an appropriate, and formally correct, empirical state error covariance matrix. The first specific step of the method is to use the average form of the weighted measurement residual variance performance index rather than its usual total weighted residual form. Next it is helpful to interpret the solution to the normal equations as the average of a collection of sample vectors drawn from a hypothetical parent population. From here, using a standard statistical analysis approach, it directly follows as to how to determine the standard empirical state error covariance matrix. This matrix will contain the total uncertainty in the state estimate, regardless as to the source of the uncertainty. Also, in its most straight forward form, the technique only requires supplemental calculations to be added to existing batch algorithms. The generation of this direct, empirical form of the state error covariance matrix is independent of the dimensionality of the observations. Mixed degrees of freedom for an observation set are allowed. As is the case with any simple, empirical sample variance problems, the presented approach offers an opportunity (at least in the case of weighted least squares) to investigate confidence interval estimates for the error covariance matrix elements. The diagonal or variance terms of the error covariance matrix have a particularly simple form to associate with either a multiple degree of freedom chi-square distribution (more approximate) or with a gamma distribution (less approximate). The off diagonal or covariance terms of the matrix are less clear in their statistical behavior. However, the off diagonal covariance matrix elements still lend themselves to standard confidence interval error analysis. The distributional forms associated with the off diagonal terms are more varied and, perhaps, more approximate than those associated with the diagonal terms. Using a simple weighted least squares sample problem, results obtained through use of the proposed technique are presented. The example consists of a simple, two observer, triangulation problem with range only measurements. Variations of this problem reflect an ideal case (perfect knowledge of the range errors) and a mismodeled case (incorrect knowledge of the range errors).

Relaxation and thermalization in the one-dimensional Bose-Hubbard model: A case study for the interaction quantum quench from the atomic limit

NASA Astrophysics Data System (ADS)

Heidrich-Meisner, Fabian; Pollet, Lode; Sorg, Stefan; Vidmar, Lev

2015-03-01

We study the relaxation dynamics and thermalization in the one-dimensional Bose-Hubbard model induced by a global interaction quench. Specifically, we start from an initial state that has exactly one boson per site and is the ground state of a system with infinitely strong repulsive interactions at unit filling. The same interaction quench was realized in a recent experiment. Using exact diagonalization and the density-matrix renormalization-group method, we compute the time dependence of such observables as the multiple occupancy and the momentum distribution function. We discuss our numerical results in the framework of the eigenstate thermalization hypothesis and we observe that the microcanonical ensemble describes the time averages of many observables reasonably well for small and intermediate interaction strength. Moreover, the diagonal and the canonical ensembles are practically identical for our initial conditions already on the level of their respective energy distributions for small interaction strengths. Supported by the DFG through FOR 801 and the Alexander von Humboldt foundation.

Levy Matrices and Financial Covariances

NASA Astrophysics Data System (ADS)

Burda, Zdzislaw; Jurkiewicz, Jerzy; Nowak, Maciej A.; Papp, Gabor; Zahed, Ismail

2003-10-01

In a given market, financial covariances capture the intra-stock correlations and can be used to address statistically the bulk nature of the market as a complex system. We provide a statistical analysis of three SP500 covariances with evidence for raw tail distributions. We study the stability of these tails against reshuffling for the SP500 data and show that the covariance with the strongest tails is robust, with a spectral density in remarkable agreement with random Lévy matrix theory. We study the inverse participation ratio for the three covariances. The strong localization observed at both ends of the spectral density is analogous to the localization exhibited in the random Lévy matrix ensemble. We discuss two competitive mechanisms responsible for the occurrence of an extensive and delocalized eigenvalue at the edge of the spectrum: (a) the Lévy character of the entries of the correlation matrix and (b) a sort of off-diagonal order induced by underlying inter-stock correlations. (b) can be destroyed by reshuffling, while (a) cannot. We show that the stocks with the largest scattering are the least susceptible to correlations, and likely candidates for the localized states. We introduce a simple model for price fluctuations which captures behavior of the SP500 covariances. It may be of importance for assets diversification.

Solving an inverse eigenvalue problem with triple constraints on eigenvalues, singular values, and diagonal elements

NASA Astrophysics Data System (ADS)

Wu, Sheng-Jhih; Chu, Moody T.

2017-08-01

An inverse eigenvalue problem usually entails two constraints, one conditioned upon the spectrum and the other on the structure. This paper investigates the problem where triple constraints of eigenvalues, singular values, and diagonal entries are imposed simultaneously. An approach combining an eclectic mix of skills from differential geometry, optimization theory, and analytic gradient flow is employed to prove the solvability of such a problem. The result generalizes the classical Mirsky, Sing-Thompson, and Weyl-Horn theorems concerning the respective majorization relationships between any two of the arrays of main diagonal entries, eigenvalues, and singular values. The existence theory fills a gap in the classical matrix theory. The problem might find applications in wireless communication and quantum information science. The technique employed can be implemented as a first-step numerical method for constructing the matrix. With slight modification, the approach might be used to explore similar types of inverse problems where the prescribed entries are at general locations.

Does a Single Eigenstate Encode the Full Hamiltonian?

NASA Astrophysics Data System (ADS)

Garrison, James R.; Grover, Tarun

2018-04-01

The eigenstate thermalization hypothesis (ETH) posits that the reduced density matrix for a subsystem corresponding to an excited eigenstate is "thermal." Here we expound on this hypothesis by asking: For which class of operators, local or nonlocal, is ETH satisfied? We show that this question is directly related to a seemingly unrelated question: Is the Hamiltonian of a system encoded within a single eigenstate? We formulate a strong form of ETH where, in the thermodynamic limit, the reduced density matrix of a subsystem corresponding to a pure, finite energy density eigenstate asymptotically becomes equal to the thermal reduced density matrix, as long as the subsystem size is much less than the total system size, irrespective of how large the subsystem is compared to any intrinsic length scale of the system. This allows one to access the properties of the underlying Hamiltonian at arbitrary energy densities (or temperatures) using just a single eigenstate. We provide support for our conjecture by performing an exact diagonalization study of a nonintegrable 1D quantum lattice model with only energy conservation. In addition, we examine the case in which the subsystem size is a finite fraction of the total system size, and we find that, even in this case, many operators continue to match their canonical expectation values, at least approximately. In particular, the von Neumann entanglement entropy equals the thermal entropy as long as the subsystem is less than half the total system. Our results are consistent with the possibility that a single eigenstate correctly predicts the expectation values of all operators with support on less than half the total system, as long as one uses a microcanonical ensemble with vanishing energy width for comparison. We also study, both analytically and numerically, a particle-number conserving model at infinite temperature that substantiates our conjectures.

Wave function continuity and the diagonal Born-Oppenheimer correction at conical intersections

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

Meek, Garrett A.; Levine, Benjamin G., E-mail: levine@chemistry.msu.edu

2016-05-14

We demonstrate that though exact in principle, the expansion of the total molecular wave function as a sum over adiabatic Born-Oppenheimer (BO) vibronic states makes inclusion of the second-derivative nonadiabatic energy term near conical intersections practically problematic. In order to construct a well-behaved molecular wave function that has density at a conical intersection, the individual BO vibronic states in the summation must be discontinuous. When the second-derivative nonadiabatic terms are added to the Hamiltonian, singularities in the diagonal BO corrections (DBOCs) of the individual BO states arise from these discontinuities. In contrast to the well-known singularities in the first-derivative couplingsmore » at conical intersections, these singularities are non-integrable, resulting in undefined DBOC matrix elements. Though these singularities suggest that the exact molecular wave function may not have density at the conical intersection point, there is no physical basis for this constraint. Instead, the singularities are artifacts of the chosen basis of discontinuous functions. We also demonstrate that continuity of the total molecular wave function does not require continuity of the individual adiabatic nuclear wave functions. We classify nonadiabatic molecular dynamics methods according to the constraints placed on wave function continuity and analyze their formal properties. Based on our analysis, it is recommended that the DBOC be neglected when employing mixed quantum-classical methods and certain approximate quantum dynamical methods in the adiabatic representation.« less

Wave function continuity and the diagonal Born-Oppenheimer correction at conical intersections

NASA Astrophysics Data System (ADS)

Meek, Garrett A.; Levine, Benjamin G.

2016-05-01

We demonstrate that though exact in principle, the expansion of the total molecular wave function as a sum over adiabatic Born-Oppenheimer (BO) vibronic states makes inclusion of the second-derivative nonadiabatic energy term near conical intersections practically problematic. In order to construct a well-behaved molecular wave function that has density at a conical intersection, the individual BO vibronic states in the summation must be discontinuous. When the second-derivative nonadiabatic terms are added to the Hamiltonian, singularities in the diagonal BO corrections (DBOCs) of the individual BO states arise from these discontinuities. In contrast to the well-known singularities in the first-derivative couplings at conical intersections, these singularities are non-integrable, resulting in undefined DBOC matrix elements. Though these singularities suggest that the exact molecular wave function may not have density at the conical intersection point, there is no physical basis for this constraint. Instead, the singularities are artifacts of the chosen basis of discontinuous functions. We also demonstrate that continuity of the total molecular wave function does not require continuity of the individual adiabatic nuclear wave functions. We classify nonadiabatic molecular dynamics methods according to the constraints placed on wave function continuity and analyze their formal properties. Based on our analysis, it is recommended that the DBOC be neglected when employing mixed quantum-classical methods and certain approximate quantum dynamical methods in the adiabatic representation.

Wave function continuity and the diagonal Born-Oppenheimer correction at conical intersections.

PubMed

Meek, Garrett A; Levine, Benjamin G

2016-05-14

We demonstrate that though exact in principle, the expansion of the total molecular wave function as a sum over adiabatic Born-Oppenheimer (BO) vibronic states makes inclusion of the second-derivative nonadiabatic energy term near conical intersections practically problematic. In order to construct a well-behaved molecular wave function that has density at a conical intersection, the individual BO vibronic states in the summation must be discontinuous. When the second-derivative nonadiabatic terms are added to the Hamiltonian, singularities in the diagonal BO corrections (DBOCs) of the individual BO states arise from these discontinuities. In contrast to the well-known singularities in the first-derivative couplings at conical intersections, these singularities are non-integrable, resulting in undefined DBOC matrix elements. Though these singularities suggest that the exact molecular wave function may not have density at the conical intersection point, there is no physical basis for this constraint. Instead, the singularities are artifacts of the chosen basis of discontinuous functions. We also demonstrate that continuity of the total molecular wave function does not require continuity of the individual adiabatic nuclear wave functions. We classify nonadiabatic molecular dynamics methods according to the constraints placed on wave function continuity and analyze their formal properties. Based on our analysis, it is recommended that the DBOC be neglected when employing mixed quantum-classical methods and certain approximate quantum dynamical methods in the adiabatic representation.

Quantum entanglement and spin control in silicon nanocrystal.

PubMed

Berec, Vesna

2012-01-01

Selective coherence control and electrically mediated exchange coupling of single electron spin between triplet and singlet states using numerically derived optimal control of proton pulses is demonstrated. We obtained spatial confinement below size of the Bohr radius for proton spin chain FWHM. Precise manipulation of individual spins and polarization of electron spin states are analyzed via proton induced emission and controlled population of energy shells in pure (29)Si nanocrystal. Entangled quantum states of channeled proton trajectories are mapped in transverse and angular phase space of (29)Si <100> axial channel alignment in order to avoid transversal excitations. Proton density and proton energy as impact parameter functions are characterized in single particle density matrix via discretization of diagonal and nearest off-diagonal elements. We combined high field and low densities (1 MeV/92 nm) to create inseparable quantum state by superimposing the hyperpolarizationed proton spin chain with electron spin of (29)Si. Quantum discretization of density of states (DOS) was performed by the Monte Carlo simulation method using numerical solutions of proton equations of motion. Distribution of gaussian coherent states is obtained by continuous modulation of individual spin phase and amplitude. Obtained results allow precise engineering and faithful mapping of spin states. This would provide the effective quantum key distribution (QKD) and transmission of quantum information over remote distances between quantum memory centers for scalable quantum communication network. Furthermore, obtained results give insights in application of channeled protons subatomic microscopy as a complete versatile scanning-probe system capable of both quantum engineering of charged particle states and characterization of quantum states below diffraction limit linear and in-depth resolution.PACS NUMBERS: 03.65.Ud, 03.67.Bg, 61.85.+p, 67.30.hj.

Measurement of the Spectroscopic Quadrupole Moment for the 2+1 State in 10Be:. Testing AB Initio Calculations

NASA Astrophysics Data System (ADS)

Orce, J. N.; Djongolov, M.; Navratil, P.; Ball, G.; Garnsworthy, A. B.; Hackman, G.; Lassen, J.; Meissner, J.; Pearson, C. J.; Li, R.; Milovanovic, L.; Sjue, S. K. L.; Teigelhoefer, A.; Triambak, S.; Williams, S. J.; Falou, H. Al; Drake, T. E.; Andreoiu, C.; Cross, D.; Kshetri, R.; Finlay, P.; Garrett, P. E.; Leach, K. G.; Rand, E. T.; Sumithrarachchi, C. S.; Svensson, C. E.; Tardiff, E. R.; Wong, J.; Forssen, C.; Hayes, A. B.; Sarazin, F.; Stoyer, M. A.; Wu, C. Y.

2013-03-01

The highly efficient and segmented TIGRESS HPGe γ-ray array at TRIUMF has been used to perform a reorientation effect Coulomb excitation study of the 2+1 state at 3.368 MeV in 10Be. This is the first Coulomb excitation measurement that provides information on diagonal matrix elements for such a high lying first excited state from μ-ray data. With the availability of accurate lifetime data, a restriction on the diagonal < 2+1|M({E}2)|2+1> matrix element is determined. This result is compared to a no core shell model calculation with the CD-Bonn 2000 two nucleon potential.

Efficient, massively parallel eigenvalue computation

NASA Technical Reports Server (NTRS)

Huo, Yan; Schreiber, Robert

1993-01-01

In numerical simulations of disordered electronic systems, one of the most common approaches is to diagonalize random Hamiltonian matrices and to study the eigenvalues and eigenfunctions of a single electron in the presence of a random potential. An effort to implement a matrix diagonalization routine for real symmetric dense matrices on massively parallel SIMD computers, the Maspar MP-1 and MP-2 systems, is described. Results of numerical tests and timings are also presented.

Estimation of geopotential from satellite-to-satellite range rate data: Numerical results

NASA Technical Reports Server (NTRS)

Thobe, Glenn E.; Bose, Sam C.

1987-01-01

A technique for high-resolution geopotential field estimation by recovering the harmonic coefficients from satellite-to-satellite range rate data is presented and tested against both a controlled analytical simulation of a one-day satellite mission (maximum degree and order 8) and then against a Cowell method simulation of a 32-day mission (maximum degree and order 180). Innovations include: (1) a new frequency-domain observation equation based on kinetic energy perturbations which avoids much of the complication of the usual Keplerian element perturbation approaches; (2) a new method for computing the normalized inclination functions which unlike previous methods is both efficient and numerically stable even for large harmonic degrees and orders; (3) the application of a mass storage FFT to the entire mission range rate history; (4) the exploitation of newly discovered symmetries in the block diagonal observation matrix which reduce each block to the product of (a) a real diagonal matrix factor, (b) a real trapezoidal factor with half the number of rows as before, and (c) a complex diagonal factor; (5) a block-by-block least-squares solution of the observation equation by means of a custom-designed Givens orthogonal rotation method which is both numerically stable and tailored to the trapezoidal matrix structure for fast execution.

General design approach and practical realization of decoupling matrices for parallel transmission coils.

PubMed

Mahmood, Zohaib; McDaniel, Patrick; Guérin, Bastien; Keil, Boris; Vester, Markus; Adalsteinsson, Elfar; Wald, Lawrence L; Daniel, Luca

2016-07-01

In a coupled parallel transmit (pTx) array, the power delivered to a channel is partially distributed to other channels because of coupling. This power is dissipated in circulators resulting in a significant reduction in power efficiency. In this study, a technique for designing robust decoupling matrices interfaced between the RF amplifiers and the coils is proposed. The decoupling matrices ensure that most forward power is delivered to the load without loss of encoding capabilities of the pTx array. The decoupling condition requires that the impedance matrix seen by the power amplifiers is a diagonal matrix whose entries match the characteristic impedance of the power amplifiers. In this work, the impedance matrix of the coupled coils is diagonalized by a successive multiplication by its eigenvectors. A general design procedure and software are developed to generate automatically the hardware that implements diagonalization using passive components. The general design method is demonstrated by decoupling two example parallel transmit arrays. Our decoupling matrices achieve better than -20 db decoupling in both cases. A robust framework for designing decoupling matrices for pTx arrays is presented and validated. The proposed decoupling strategy theoretically scales to any arbitrary number of channels. Magn Reson Med 76:329-339, 2016. © 2015 Wiley Periodicals, Inc. © 2015 Wiley Periodicals, Inc.

A theoretical study of the dissociative recombination of SH+ with electrons through the 2Π states of SH.

PubMed

Kashinski, D O; Talbi, D; Hickman, A P; Di Nallo, O E; Colboc, F; Chakrabarti, K; Schneider, I F; Mezei, J Zs

2017-05-28

A quantitative theoretical study of the dissociative recombination of SH + with electrons has been carried out. Multireference, configuration interaction calculations were used to determine accurate potential energy curves for SH + and SH. The block diagonalization method was used to disentangle strongly interacting SH valence and Rydberg states and to construct a diabatic Hamiltonian whose diagonal matrix elements provide the diabatic potential energy curves. The off-diagonal elements are related to the electronic valence-Rydberg couplings. Cross sections and rate coefficients for the dissociative recombination reaction were calculated with a stepwise version of the multichannel quantum defect theory, using the molecular data provided by the block diagonalization method. The calculated rates are compared with the most recent measurements performed on the ion Test Storage Ring (TSR) in Heidelberg, Germany.

Estimation of a cover-type change matrix from error-prone data

Treesearch

Steen Magnussen

2009-01-01

Coregistration and classification errors seriously compromise per-pixel estimates of land cover change. A more robust estimation of change is proposed in which adjacent pixels are grouped into 3x3 clusters and treated as a unit of observation. A complete change matrix is recovered in a two-step process. The diagonal elements of a change matrix are recovered from...

Diagonalizing controller for a superconducting six-axis accelerometer

NASA Astrophysics Data System (ADS)

Bachrach, B.; Canavan, E. R.; Levine, W. S.

A relatively simple MIMO (multiple input, multiple output) controller which converts an instrument with a nondiagonally dominant transfer function matrix into a strongly diagonally dominant device is developed. The instrument, which uses inductance bridges to sense the position of a magnetically levitated superconducting mass, has very lightly damped resonances and fairly strong cross coupling. By taking advantage of the particular structure of the instrument's transfer function matrix, it is possible to develop a relatively simple controller which achieves the desired decoupling. This controller consists of two parts. The first part cancels the nondiagonal terms of the open-loop transfer function matrix, while the second part is simply a set of SISO (single input, single output) controllers. The stability of the closed-loop system is studied using Rosenbrock's INA (inverse Nyguist array) technique, which produces a simple set of conditions guaranteeing stability. Simulation of the closed-loop system indicates that it should easily achieve its performance goals.

Decoherence dynamics of interacting qubits coupled to a bath of local optical phonons

NASA Astrophysics Data System (ADS)

Lone, Muzaffar Qadir; Yarlagadda, S.

2016-04-01

We study decoherence in an interacting qubit system described by infinite range Heisenberg model (IRHM) in a situation where the system is coupled to a bath of local optical phonons. Using perturbation theory in polaron frame of reference, we derive an effective Hamiltonian that is valid in the regime of strong spin-phonon coupling under nonadiabatic conditions. It is shown that the effective Hamiltonian commutes with the IRHM upto leading orders of perturbation and thus has the same eigenstates as the IRHM. Using a quantum master equation with Markovian approximation of dynamical evolution, we show that the off-diagonal elements of the density matrix do not decay in the energy eigen basis of IRHM.

Estimation of proportions in mixed pixels through their region characterization

NASA Technical Reports Server (NTRS)

Chittineni, C. B. (Principal Investigator)

1981-01-01

A region of mixed pixels can be characterized through the probability density function of proportions of classes in the pixels. Using information from the spectral vectors of a given set of pixels from the mixed pixel region, expressions are developed for obtaining the maximum likelihood estimates of the parameters of probability density functions of proportions. The proportions of classes in the mixed pixels can then be estimated. If the mixed pixels contain objects of two classes, the computation can be reduced by transforming the spectral vectors using a transformation matrix that simultaneously diagonalizes the covariance matrices of the two classes. If the proportions of the classes of a set of mixed pixels from the region are given, then expressions are developed for obtaining the estmates of the parameters of the probability density function of the proportions of mixed pixels. Development of these expressions is based on the criterion of the minimum sum of squares of errors. Experimental results from the processing of remotely sensed agricultural multispectral imagery data are presented.

The effect of Fisher information matrix approximation methods in population optimal design calculations.

PubMed

Strömberg, Eric A; Nyberg, Joakim; Hooker, Andrew C

2016-12-01

With the increasing popularity of optimal design in drug development it is important to understand how the approximations and implementations of the Fisher information matrix (FIM) affect the resulting optimal designs. The aim of this work was to investigate the impact on design performance when using two common approximations to the population model and the full or block-diagonal FIM implementations for optimization of sampling points. Sampling schedules for two example experiments based on population models were optimized using the FO and FOCE approximations and the full and block-diagonal FIM implementations. The number of support points was compared between the designs for each example experiment. The performance of these designs based on simulation/estimations was investigated by computing bias of the parameters as well as through the use of an empirical D-criterion confidence interval. Simulations were performed when the design was computed with the true parameter values as well as with misspecified parameter values. The FOCE approximation and the Full FIM implementation yielded designs with more support points and less clustering of sample points than designs optimized with the FO approximation and the block-diagonal implementation. The D-criterion confidence intervals showed no performance differences between the full and block diagonal FIM optimal designs when assuming true parameter values. However, the FO approximated block-reduced FIM designs had higher bias than the other designs. When assuming parameter misspecification in the design evaluation, the FO Full FIM optimal design was superior to the FO block-diagonal FIM design in both of the examples.

An Application of Sylvester's Rank Inequality

ERIC Educational Resources Information Center

Kung, Sidney H.

2011-01-01

Using two well known criteria for the diagonalizability of a square matrix plus an extended form of Sylvester's Rank Inequality, the author presents a new condition for the diagonalization of a real matrix from which one can obtain the eigenvectors by simply multiplying some associated matrices without solving a linear system of simultaneous…

Recursive Factorization of the Inverse Overlap Matrix in Linear-Scaling Quantum Molecular Dynamics Simulations.

PubMed

Negre, Christian F A; Mniszewski, Susan M; Cawkwell, Marc J; Bock, Nicolas; Wall, Michael E; Niklasson, Anders M N

2016-07-12

We present a reduced complexity algorithm to compute the inverse overlap factors required to solve the generalized eigenvalue problem in a quantum-based molecular dynamics (MD) simulation. Our method is based on the recursive, iterative refinement of an initial guess of Z (inverse square root of the overlap matrix S). The initial guess of Z is obtained beforehand by using either an approximate divide-and-conquer technique or dynamical methods, propagated within an extended Lagrangian dynamics from previous MD time steps. With this formulation, we achieve long-term stability and energy conservation even under the incomplete, approximate, iterative refinement of Z. Linear-scaling performance is obtained using numerically thresholded sparse matrix algebra based on the ELLPACK-R sparse matrix data format, which also enables efficient shared-memory parallelization. As we show in this article using self-consistent density-functional-based tight-binding MD, our approach is faster than conventional methods based on the diagonalization of overlap matrix S for systems as small as a few hundred atoms, substantially accelerating quantum-based simulations even for molecular structures of intermediate size. For a 4158-atom water-solvated polyalanine system, we find an average speedup factor of 122 for the computation of Z in each MD step.

Recursive Factorization of the Inverse Overlap Matrix in Linear Scaling Quantum Molecular Dynamics Simulations

DOE PAGES

Negre, Christian F. A; Mniszewski, Susan M.; Cawkwell, Marc Jon; ...

2016-06-06

We present a reduced complexity algorithm to compute the inverse overlap factors required to solve the generalized eigenvalue problem in a quantum-based molecular dynamics (MD) simulation. Our method is based on the recursive iterative re nement of an initial guess Z of the inverse overlap matrix S. The initial guess of Z is obtained beforehand either by using an approximate divide and conquer technique or dynamically, propagated within an extended Lagrangian dynamics from previous MD time steps. With this formulation, we achieve long-term stability and energy conservation even under incomplete approximate iterative re nement of Z. Linear scaling performance ismore » obtained using numerically thresholded sparse matrix algebra based on the ELLPACK-R sparse matrix data format, which also enables e cient shared memory parallelization. As we show in this article using selfconsistent density functional based tight-binding MD, our approach is faster than conventional methods based on the direct diagonalization of the overlap matrix S for systems as small as a few hundred atoms, substantially accelerating quantum-based simulations even for molecular structures of intermediate size. For a 4,158 atom water-solvated polyalanine system we nd an average speedup factor of 122 for the computation of Z in each MD step.« less

Parameterized LMI Based Diagonal Dominance Compensator Study for Polynomial Linear Parameter Varying System

NASA Astrophysics Data System (ADS)

Han, Xiaobao; Li, Huacong; Jia, Qiusheng

2017-12-01

For dynamic decoupling of polynomial linear parameter varying(PLPV) system, a robust dominance pre-compensator design method is given. The parameterized precompensator design problem is converted into an optimal problem constrained with parameterized linear matrix inequalities(PLMI) by using the conception of parameterized Lyapunov function(PLF). To solve the PLMI constrained optimal problem, the precompensator design problem is reduced into a normal convex optimization problem with normal linear matrix inequalities (LMI) constraints on a new constructed convex polyhedron. Moreover, a parameter scheduling pre-compensator is achieved, which satisfies robust performance and decoupling performances. Finally, the feasibility and validity of the robust diagonal dominance pre-compensator design method are verified by the numerical simulation on a turbofan engine PLPV model.

On optimal improvements of classical iterative schemes for Z-matrices

NASA Astrophysics Data System (ADS)

Noutsos, D.; Tzoumas, M.

2006-04-01

Many researchers have considered preconditioners, applied to linear systems, whose matrix coefficient is a Z- or an M-matrix, that make the associated Jacobi and Gauss-Seidel methods converge asymptotically faster than the unpreconditioned ones. Such preconditioners are chosen so that they eliminate the off-diagonal elements of the same column or the elements of the first upper diagonal [Milaszewicz, LAA 93 (1987) 161-170], Gunawardena et al. [LAA 154-156 (1991) 123-143]. In this work we generalize the previous preconditioners to obtain optimal methods. "Good" Jacobi and Gauss-Seidel algorithms are given and preconditioners, that eliminate more than one entry per row, are also proposed and analyzed. Moreover, the behavior of the above preconditioners to the Krylov subspace methods is studied.

Negative tunnel magnetoresistance and differential conductance in transport through double quantum dots

NASA Astrophysics Data System (ADS)

Trocha, Piotr; Weymann, Ireneusz; Barnaś, Józef

2009-10-01

Spin-dependent transport through two coupled single-level quantum dots weakly connected to ferromagnetic leads with collinear magnetizations is considered theoretically. Transport characteristics, including the current, linear and nonlinear conductances, and tunnel magnetoresistance are calculated using the real-time diagrammatic technique in the parallel, serial, and intermediate geometries. The effects due to virtual tunneling processes between the two dots via the leads, associated with off-diagonal coupling matrix elements, are also considered. Negative differential conductance and negative tunnel magnetoresistance have been found in the case of serial and intermediate geometries, while no such behavior has been observed for double quantum dots coupled in parallel. It is also shown that transport characteristics strongly depend on the magnitude of the off-diagonal coupling matrix elements.

Density matrix renormalization group simulations of SU(N ) Heisenberg chains using standard Young tableaus: Fundamental representation and comparison with a finite-size Bethe ansatz

NASA Astrophysics Data System (ADS)

Nataf, Pierre; Mila, Frédéric

2018-04-01

We develop an efficient method to perform density matrix renormalization group simulations of the SU(N ) Heisenberg chain with open boundary conditions taking full advantage of the SU(N ) symmetry of the problem. This method is an extension of the method previously developed for exact diagonalizations and relies on a systematic use of the basis of standard Young tableaux. Concentrating on the model with the fundamental representation at each site (i.e., one particle per site in the fermionic formulation), we have benchmarked our results for the ground-state energy up to N =8 and up to 420 sites by comparing them with Bethe ansatz results on open chains, for which we have derived and solved the Bethe ansatz equations. The agreement for the ground-state energy is excellent for SU(3) (12 digits). It decreases with N , but it is still satisfactory for N =8 (six digits). Central charges c are also extracted from the entanglement entropy using the Calabrese-Cardy formula and agree with the theoretical values expected from the SU (N) 1 Wess-Zumino-Witten conformal field theories.

Off-diagonal Jacobian support for Nodal BCs

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

Peterson, John W.; Andrs, David; Gaston, Derek R.

In this brief note, we describe the implementation of o-diagonal Jacobian computations for nodal boundary conditions in the Multiphysics Object Oriented Simulation Environment (MOOSE) [1] framework. There are presently a number of applications [2{5] based on the MOOSE framework that solve complicated physical systems of partial dierential equations whose boundary conditions are often highly nonlinear. Accurately computing the on- and o-diagonal Jacobian and preconditioner entries associated to these constraints is crucial for enabling ecient numerical solvers in these applications. Two key ingredients are required for properly specifying the Jacobian contributions of nonlinear nodal boundary conditions in MOOSE and nite elementmore » codes in general: 1. The ability to zero out entire Jacobian matrix rows after \

Symmetrized density matrix renormalization group algorithm for low-lying excited states of conjugated carbon systems: Application to 1,12-benzoperylene and polychrysene

NASA Astrophysics Data System (ADS)

Prodhan, Suryoday; Ramasesha, S.

2018-05-01

The symmetry adapted density matrix renormalization group (SDMRG) technique has been an efficient method for studying low-lying eigenstates in one- and quasi-one-dimensional electronic systems. However, the SDMRG method had bottlenecks involving the construction of linearly independent symmetry adapted basis states as the symmetry matrices in the DMRG basis were not sparse. We have developed a modified algorithm to overcome this bottleneck. The new method incorporates end-to-end interchange symmetry (C2) , electron-hole symmetry (J ) , and parity or spin-flip symmetry (P ) in these calculations. The one-to-one correspondence between direct-product basis states in the DMRG Hilbert space for these symmetry operations renders the symmetry matrices in the new basis with maximum sparseness, just one nonzero matrix element per row. Using methods similar to those employed in the exact diagonalization technique for Pariser-Parr-Pople (PPP) models, developed in the 1980s, it is possible to construct orthogonal SDMRG basis states while bypassing the slow step of the Gram-Schmidt orthonormalization procedure. The method together with the PPP model which incorporates long-range electronic correlations is employed to study the correlated excited-state spectra of 1,12-benzoperylene and a narrow mixed graphene nanoribbon with a chrysene molecule as the building unit, comprising both zigzag and cove-edge structures.

The Use of Matrix Training to Promote Generative Language with Children with Autism

ERIC Educational Resources Information Center

Frampton, Sarah E.; Wymer, Sarah C.; Hansen, Bethany; Shillingsburg, M. Alice

2016-01-01

Matrix training consists of planning instruction by arranging components of desired skills across 2 axes. After training with diagonal targets that each combine 2 unique skill components, responses to nondiagonal targets, consisting of novel combinations of the components, may emerge. A multiple-probe design across participants was used to…

An Alternating Least Squares Method for the Weighted Approximation of a Symmetric Matrix.

ERIC Educational Resources Information Center

ten Berge, Jos M. F.; Kiers, Henk A. L.

1993-01-01

R. A. Bailey and J. C. Gower explored approximating a symmetric matrix "B" by another, "C," in the least squares sense when the squared discrepancies for diagonal elements receive specific nonunit weights. A solution is proposed where "C" is constrained to be positive semidefinite and of a fixed rank. (SLD)

Three flavor neutrino oscillations in matter: Flavor diagonal potentials, the adiabatic basis, and the CP phase

NASA Astrophysics Data System (ADS)

Kneller, James P.; McLaughlin, Gail C.

2009-09-01

We discuss the three neutrino flavor evolution problem with general, flavor-diagonal, matter potentials and a fully parametrized mixing matrix that includes CP violation, and derive expressions for the eigenvalues, mixing angles, and phases. We demonstrate that, in the limit that the mu and tau potentials are equal, the eigenvalues and matter mixing angles θ˜12 and θ˜13 are independent of the CP phase, although θ˜23 does have CP dependence. Since we are interested in developing a framework that can be used for S matrix calculations of neutrino flavor transformation, it is useful to work in a basis that contains only off-diagonal entries in the Hamiltonian. We derive the “nonadiabaticity” parameters that appear in the Hamiltonian in this basis. We then introduce the neutrino S matrix, derive its evolution equation and the integral solution. We find that this new Hamiltonian, and therefore the S matrix, in the limit that the μ and τ neutrino potentials are the same, is independent of both θ˜23 and the CP violating phase. In this limit, any CP violation in the flavor basis can only be introduced via the rotation matrices, and so effects which derive from the CP phase are then straightforward to determine. We then show explicitly that the electron neutrino and electron antineutrino survival probability is independent of the CP phase in this limit. Conversely, if the CP phase is nonzero and mu and tau matter potentials are not equal, then the electron neutrino survival probability cannot be independent of the CP phase.

Relaxation Matrix for Symmetric Tops with Inversion Symmetry: Line Coupling and Line Mixing Effects on NH3 Lines in the V4 Band

NASA Technical Reports Server (NTRS)

Ma, Q.; Boulet, C.; Tipping, R. H.

2017-01-01

Line shape parameters including the half-widths and the off-diagonal elements of the relaxation matrix have been calculated for self-broadened NH3 lines in the perpendicular v4 band. As in the pure rotational and the parallel v1 bands, the small inversion splitting in this band causes a complete failure of the isolated line approximation. As a result, one has to use formalisms not relying on this approximation. However, due to differences between parallel and perpendicular bands of NH3, the applicability of the formalism used in our previous studies of the v1 band and other parallel bands must be carefully verified. We have found that, as long as potential models only contain components with K1 equals K2 equals 0, whose matrix elements require the selection rule delta k equals 0, the formalism is applicable for the v4 band with some minor adjustments. Based on both theoretical considerations and results from numerical calculations, the non-diagonality of the relaxation matrices in all the PP, RP, PQ, RQ, PR, and RR branches is discussed. Theoretically calculated self-broadened half-widths are compared with measurements and the values listed in HITRAN 2012. With respect to line coupling effects, we have compared our calculated intra-doublet off-diagonal elements of the relaxation matrix with reliable measurements carried out in the PP branch where the spectral environment is favorable. The agreement is rather good since our results do well reproduce the observed k and j dependences of these elements, thus validating our formalism.

Photoinduced piezooptics effect in TeO2-Ga2O3 glasses

NASA Astrophysics Data System (ADS)

Ozga, K.; Fedorchuk, A. O.; Armand, P.

2015-08-01

We have found that during the bicolor illumination by two boicolor coherent wavelengths 1540 nm/770 nm there occurred substantial changes of the elastooptical non-diagonal coefficients at 1150 nm cw laser wavelength. They are maximal at power densities 400 … 500 MW/cm2. The studies have shown that the maximal effect exists for ultra-fast quenching glasses and occurs after the 1-2 min of the treatment. The switching off of the optical treatment leads to the disappearance of the photoinduced piezooptics at about 100 ms. The observed changes are explained within the photoinduced changes of the charge density distribution for the principal structural clusters within a framework of the DFT approach. The studies were done both for diagonal as well as off-diagonal piezooptical effect (POE) tensor components.

New Priorities for a Changing U.S. Economy

DTIC Science & Technology

1999-01-08

Stockholm, Sweden, 1991. [73] R . Malladi , J. Sethian, B. and Vermuri, "Shape modelling with front propagation: a level set approach," IEEE PAMI17...represented as n x n matrices of operators in £(£), and r (") is represented by a diagonal matrix, with diagonal entries equal to T. Denote by An...also has independent interest. Theorem 1 Assume that A’ is a *-algebra of finite dimension n. Then fa(A) = ^..(Art) for every A 6 £(£)~ r ~ Remark

Large Eddy Simulation of Bubbly Ship Wakes

DTIC Science & Technology

2005-08-01

as, [Cm +BI(p)+ DE (u)+D,(u,)] (2.28) aRm, =-[E,+FE )(p) (229O•., L pe•,z+_tpjj.( F.(]-](2.29) where Ci and EP represent the convective terms, Bi is the...discrete operator for the pressure gradient term, DE and D, (FE and FI) are discrete operators for the explicitly treated off diagonal terms and the...Bashforth scheme is employed for all the other terms. The off diagonal viscous terms ( DE ) are treated explicitly in order to simplify the LHS matrix of the

Master Lovas-Andai and equivalent formulas verifying the 8/33 two-qubit Hilbert-Schmidt separability probability and companion rational-valued conjectures

NASA Astrophysics Data System (ADS)

Slater, Paul B.

2018-04-01

We begin by investigating relationships between two forms of Hilbert-Schmidt two-rebit and two-qubit "separability functions"—those recently advanced by Lovas and Andai (J Phys A Math Theor 50(29):295303, 2017), and those earlier presented by Slater (J Phys A 40(47):14279, 2007). In the Lovas-Andai framework, the independent variable ɛ \\in [0,1] is the ratio σ (V) of the singular values of the 2 × 2 matrix V=D_2^{1/2} D_1^{-1/2} formed from the two 2 × 2 diagonal blocks (D_1, D_2) of a 4 × 4 density matrix D= ||ρ _{ij}||. In the Slater setting, the independent variable μ is the diagonal-entry ratio √{ρ _{11} ρ _ {44}/ρ _ {22 ρ _ {33}}}—with, of central importance, μ =ɛ or μ =1/ɛ when both D_1 and D_2 are themselves diagonal. Lovas and Andai established that their two-rebit "separability function" \\tilde{χ }_1 (ɛ ) (≈ ɛ ) yields the previously conjectured Hilbert-Schmidt separability probability of 29/64. We are able, in the Slater framework (using cylindrical algebraic decompositions [CAD] to enforce positivity constraints), to reproduce this result. Further, we newly find its two-qubit, two-quater[nionic]-bit and "two-octo[nionic]-bit" counterparts, \\tilde{χ _2}(ɛ ) =1/3 ɛ ^2 ( 4-ɛ ^2) , \\tilde{χ _4}(ɛ ) =1/35 ɛ ^4 ( 15 ɛ ^4-64 ɛ ^2+84) and \\tilde{χ _8} (ɛ )= 1/1287ɛ ^8 ( 1155 ɛ ^8-7680 ɛ ^6+20160 ɛ ^4-25088 ɛ ^2+12740) . These immediately lead to predictions of Hilbert-Schmidt separability/PPT-probabilities of 8/33, 26/323 and 44482/4091349, in full agreement with those of the "concise formula" (Slater in J Phys A 46:445302, 2013), and, additionally, of a "specialized induced measure" formula. Then, we find a Lovas-Andai "master formula," \\tilde{χ _d}(ɛ )= ɛ ^d Γ (d+1)^3 _3\\tilde{F}_2( -{d/2,d/2,d;d/2+1,3 d/2+1;ɛ ^2) }/{Γ ( d/2+1) ^2}, encompassing both even and odd values of d. Remarkably, we are able to obtain the \\tilde{χ _d}(ɛ ) formulas, d=1,2,4, applicable to full (9-, 15-, 27-) dimensional sets of density matrices, by analyzing (6-, 9, 15-) dimensional sets, with not only diagonal D_1 and D_2, but also an additional pair of nullified entries. Nullification of a further pair still leads to X-matrices, for which a distinctly different, simple Dyson-index phenomenon is noted. C. Koutschan, then, using his HolonomicFunctions program, develops an order-4 recurrence satisfied by the predictions of the several formulas, establishing their equivalence. A two-qubit separability probability of 1-256/27 π ^2 is obtained based on the operator monotone function √{x}, with the use of \\tilde{χ _2}(ɛ ).

A new time dependent density functional algorithm for large systems and plasmons in metal clusters

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

Baseggio, Oscar; Fronzoni, Giovanna; Stener, Mauro, E-mail: stener@univ.trieste.it

2015-07-14

A new algorithm to solve the Time Dependent Density Functional Theory (TDDFT) equations in the space of the density fitting auxiliary basis set has been developed and implemented. The method extracts the spectrum from the imaginary part of the polarizability at any given photon energy, avoiding the bottleneck of Davidson diagonalization. The original idea which made the present scheme very efficient consists in the simplification of the double sum over occupied-virtual pairs in the definition of the dielectric susceptibility, allowing an easy calculation of such matrix as a linear combination of constant matrices with photon energy dependent coefficients. The methodmore » has been applied to very different systems in nature and size (from H{sub 2} to [Au{sub 147}]{sup −}). In all cases, the maximum deviations found for the excitation energies with respect to the Amsterdam density functional code are below 0.2 eV. The new algorithm has the merit not only to calculate the spectrum at whichever photon energy but also to allow a deep analysis of the results, in terms of transition contribution maps, Jacob plasmon scaling factor, and induced density analysis, which have been all implemented.« less

Unitary irreducible representations of SL(2,C) in discrete and continuous SU(1,1) bases

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

Conrady, Florian; Hnybida, Jeff; Department of Physics, University of Waterloo, Waterloo, Ontario

2011-01-15

We derive the matrix elements of generators of unitary irreducible representations of SL(2,C) with respect to basis states arising from a decomposition into irreducible representations of SU(1,1). This is done with regard to a discrete basis diagonalized by J{sup 3} and a continuous basis diagonalized by K{sup 1}, and for both the discrete and continuous series of SU(1,1). For completeness, we also treat the more conventional SU(2) decomposition as a fifth case. The derivation proceeds in a functional/differential framework and exploits the fact that state functions and differential operators have a similar structure in all five cases. The states aremore » defined explicitly and related to SU(1,1) and SU(2) matrix elements.« less

Connecting Fermion Masses and Mixings to BSM Physics - Quarks

NASA Astrophysics Data System (ADS)

Goldman, Terrence; Stephenson, Gerard J., Jr.

2015-10-01

The ``democratic'' mass matrix with BSM physics assumptions has been studied without success. We invert the process and use the ``democratic'' mass matrix plus a parametrization of all possible BSM corrections to analyze the implications of the observed masses and CKM weak interaction current mixing for the BSM parameter values for the up-quarks and down-quarks. We observe that the small mixing of the so-called ``third generation'' is directly related to the large mass gap from the two lighter generations. Conversely, the relatively large value of the Cabibbo angle arises because the mass matrices in the light sub-sector (block diagonalized from the full three channel problem) are neither diagonal nor degenerate and differ significantly between the up and down cases. Alt email:t.goldman@gmail.com

Linear and Nonlinear Optical Properties of Spherical Quantum Dots: Effects of Hydrogenic Impurity and Conduction Band Non-Parabolicity

NASA Astrophysics Data System (ADS)

Rezaei, G.; Vaseghi, B.; Doostimotlagh, N. A.

2012-03-01

Simultaneous effects of an on-center hydrogenic impurity and band edge non-parabolicity on intersubband optical absorption coefficients and refractive index changes of a typical GaAs/AlxGa1-x As spherical quantum dot are theoretically investigated, using the Luttinger—Kohn effective mass equation. So, electronic structure and optical properties of the system are studied by means of the matrix diagonalization technique and compact density matrix approach, respectively. Finally, effects of an impurity, band edge non-parabolicity, incident light intensity and the dot size on the linear, the third-order nonlinear and the total optical absorption coefficients and refractive index changes are investigated. Our results indicate that, the magnitudes of these optical quantities increase and their peaks shift to higher energies as the influences of the impurity and the band edge non-parabolicity are considered. Moreover, incident light intensity and the dot size have considerable effects on the optical absorption coefficients and refractive index changes.

Reorientation-effect measurement of the <21+∥E2̂∥21+> matrix element in 10Be

NASA Astrophysics Data System (ADS)

Orce, J. N.; Drake, T. E.; Djongolov, M. K.; Navrátil, P.; Triambak, S.; Ball, G. C.; Al Falou, H.; Churchman, R.; Cross, D. S.; Finlay, P.; Forssén, C.; Garnsworthy, A. B.; Garrett, P. E.; Hackman, G.; Hayes, A. B.; Kshetri, R.; Lassen, J.; Leach, K. G.; Li, R.; Meissner, J.; Pearson, C. J.; Rand, E. T.; Sarazin, F.; Sjue, S. K. L.; Stoyer, M. A.; Sumithrarachchi, C. S.; Svensson, C. E.; Tardiff, E. R.; Teigelhoefer, A.; Williams, S. J.; Wong, J.; Wu, C. Y.

2012-10-01

The highly-efficient and segmented TIGRESS γ-ray spectrometer at TRIUMF has been used to perform a reorientation-effect Coulomb-excitation study of the 21+ state at 3.368 MeV in 10Be. This is the first Coulomb-excitation measurement that enables one to obtain information on diagonal matrix elements for such a high-lying first excited state from γ-ray data. With the availability of accurate lifetime data, a value of -0.110±0.087 eb is determined for the <21+∥E2̂∥21+> diagonal matrix element, which assuming the rotor model, leads to a negative spectroscopic quadrupole moment of QS(21+)=-0.083±0.066 eb. This result is in agreement with both no-core shell-model calculations performed in this work with the CD-Bonn 2000 two-nucleon potential and large shell-model spaces, and Green's function Monte Carlo predictions with two- plus three-nucleon potentials.

Exploiting the Spatio-Temporal Coherence of Ocean Ambient Noise for Passive Tomography

DTIC Science & Technology

2012-09-30

ˆ kfCij and corresponds to the entry (i,j) of cross-covariance matrix for the selected horizontal triangular array, denoted );( ˆ kfC at the...diagonal elements );( ˆ kfCii (i=1..3) of the matrix );( ˆ kfC were set to zero to mitigate the bias due to electronic noise and the large

Quantum correlation of path-entangled two-photon states in waveguide arrays with defects

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

Dou, Yiling; Xu, Lei; Han, Bin

We study the quantum correlation of path-entangled states of two photons in coupled one-dimensional waveguide arrays with lattice defects. Both off-diagonal and diagonal defects are considered, which show different effects on the quantum correlation of path-entangled two-photon states. Two-photon bunching or anti-bunching effects can be observed and controlled. The two photons are found to have a tendency to bunch at the side lobes with a repulsive off-diagonal defect, and the path-entanglement of the input two-photon state can be preserved during the propagation. We also found that defect modes may play an important role on the two-photon correlation of path-entangled statesmore » in the waveguide arrays. Due to the quantum interference effect, intriguing evolution dynamics of the two-photon correlation matrix elements with oscillation frequencies being either twice of or the same as that of a classical light wave, depending on the position of the correlation matrix element, is observed. Our results show that it is possible to manipulate the two-photon correlation properties of path-entangled states in waveguide arrays with lattice defects.« less

Diagonal dominance for the multivariable Nyquist array using function minimization

NASA Technical Reports Server (NTRS)

Leininger, G. G.

1977-01-01

A new technique for the design of multivariable control systems using the multivariable Nyquist array method was developed. A conjugate direction function minimization algorithm is utilized to achieve a diagonal dominant condition over the extended frequency range of the control system. The minimization is performed on the ratio of the moduli of the off-diagonal terms to the moduli of the diagonal terms of either the inverse or direct open loop transfer function matrix. Several new feedback design concepts were also developed, including: (1) dominance control parameters for each control loop; (2) compensator normalization to evaluate open loop conditions for alternative design configurations; and (3) an interaction index to determine the degree and type of system interaction when all feedback loops are closed simultaneously. This new design capability was implemented on an IBM 360/75 in a batch mode but can be easily adapted to an interactive computer facility. The method was applied to the Pratt and Whitney F100 turbofan engine.

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

Bezák, Viktor, E-mail: bezak@fmph.uniba.sk

Quantum theory of the non-harmonic oscillator defined by the energy operator proposed by Yurke and Buks (2006) is presented. Although these authors considered a specific problem related to a model of transmission lines in a Kerr medium, our ambition is not to discuss the physical substantiation of their model. Instead, we consider the problem from an abstract, logically deductive, viewpoint. Using the Yurke–Buks energy operator, we focus attention on the imaginary-time propagator. We derive it as a functional of the Mehler kernel and, alternatively, as an exact series involving Hermite polynomials. For a statistical ensemble of identical oscillators defined bymore » the Yurke–Buks energy operator, we calculate the partition function, average energy, free energy and entropy. Using the diagonal element of the canonical density matrix of this ensemble in the coordinate representation, we define a probability density, which appears to be a deformed Gaussian distribution. A peculiarity of this probability density is that it may reveal, when plotted as a function of the position variable, a shape with two peaks located symmetrically with respect to the central point.« less

A Sparse Self-Consistent Field Algorithm and Its Parallel Implementation: Application to Density-Functional-Based Tight Binding.

PubMed

Scemama, Anthony; Renon, Nicolas; Rapacioli, Mathias

2014-06-10

We present an algorithm and its parallel implementation for solving a self-consistent problem as encountered in Hartree-Fock or density functional theory. The algorithm takes advantage of the sparsity of matrices through the use of local molecular orbitals. The implementation allows one to exploit efficiently modern symmetric multiprocessing (SMP) computer architectures. As a first application, the algorithm is used within the density-functional-based tight binding method, for which most of the computational time is spent in the linear algebra routines (diagonalization of the Fock/Kohn-Sham matrix). We show that with this algorithm (i) single point calculations on very large systems (millions of atoms) can be performed on large SMP machines, (ii) calculations involving intermediate size systems (1000-100 000 atoms) are also strongly accelerated and can run efficiently on standard servers, and (iii) the error on the total energy due to the use of a cutoff in the molecular orbital coefficients can be controlled such that it remains smaller than the SCF convergence criterion.

186 K Operation of Terahertz Quantum-Cascade Lasers Based on a Diagonal Design

NASA Technical Reports Server (NTRS)

Kumar, Sushil; Hu, Qing; Reno, John L.

2009-01-01

Resonant-phonon terahertz quantum-cascade lasers operating up to a heat-sink temperature of 186 K are demonstrated. This record temperature performance is achieved based on a diagonal design, with the objective to increase the upper-state lifetime and therefore the gain at elevated temperatures. The increased diagonality also lowers the operating current densities by limiting the flow of parasitic leakage current. Quantitatively, the diagonality is characterized by a radiative oscillator strength that is smaller by a factor of two from the least of any previously published designs. At the lasing frequency of 3.9 THz, 63 mW of peak optical power was measured at 5 K, and approximately 5 mW could still be detected at 180 K.

A CLT on the SNR of Diagonally Loaded MVDR Filters

NASA Astrophysics Data System (ADS)

Rubio, Francisco; Mestre, Xavier; Hachem, Walid

2012-08-01

This paper studies the fluctuations of the signal-to-noise ratio (SNR) of minimum variance distorsionless response (MVDR) filters implementing diagonal loading in the estimation of the covariance matrix. Previous results in the signal processing literature are generalized and extended by considering both spatially as well as temporarily correlated samples. Specifically, a central limit theorem (CLT) is established for the fluctuations of the SNR of the diagonally loaded MVDR filter, under both supervised and unsupervised training settings in adaptive filtering applications. Our second-order analysis is based on the Nash-Poincar\\'e inequality and the integration by parts formula for Gaussian functionals, as well as classical tools from statistical asymptotic theory. Numerical evaluations validating the accuracy of the CLT confirm the asymptotic Gaussianity of the fluctuations of the SNR of the MVDR filter.

On the use of symmetry in the ab initio quantum mechanical simulation of nanotubes and related materials.

PubMed

Noel, Yves; D'arco, Philippe; Demichelis, Raffaella; Zicovich-Wilson, Claudio M; Dovesi, Roberto

2010-03-01

Nanotubes can be characterized by a very high point symmetry, comparable or even larger than the one of the most symmetric crystalline systems (cubic, 48 point symmetry operators). For example, N = 2n rototranslation symmetry operators connect the atoms of the (n,0) nanotubes. This symmetry is fully exploited in the CRYSTAL code. As a result, ab initio quantum mechanical large basis set calculations of carbon nanotubes containing more than 150 atoms in the unit cell become very cheap, because the irreducible part of the unit cell reduces to two atoms only. The nanotube symmetry is exploited at three levels in the present implementation. First, for the automatic generation of the nanotube structure (and then of the input file for the SCF calculation) starting from a two-dimensional structure (in the specific case, graphene). Second, the nanotube symmetry is used for the calculation of the mono- and bi-electronic integrals that enter into the Fock (Kohn-Sham) matrix definition. Only the irreducible wedge of the Fock matrix is computed, with a saving factor close to N. Finally, the symmetry is exploited for the diagonalization, where each irreducible representation is separately treated. When M atomic orbitals per carbon atom are used, the diagonalization computing time is close to Nt, where t is the time required for the diagonalization of each 2M x 2M matrix. The efficiency and accuracy of the computational scheme is documented. (c) 2009 Wiley Periodicals, Inc.

Convergence of Chahine's nonlinear relaxation inversion method used for limb viewing remote sensing

NASA Technical Reports Server (NTRS)

Chu, W. P.

1985-01-01

The application of Chahine's (1970) inversion technique to remote sensing problems utilizing the limb viewing geometry is discussed. The problem considered here involves occultation-type measurements and limb radiance-type measurements from either spacecraft or balloon platforms. The kernel matrix of the inversion problem is either an upper or lower triangular matrix. It is demonstrated that the Chahine inversion technique always converges, provided the diagonal elements of the kernel matrix are nonzero.

Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory

NASA Astrophysics Data System (ADS)

Vecharynski, Eugene; Brabec, Jiri; Shao, Meiyue; Govind, Niranjan; Yang, Chao

2017-12-01

We present two efficient iterative algorithms for solving the linear response eigenvalue problem arising from the time dependent density functional theory. Although the matrix to be diagonalized is nonsymmetric, it has a special structure that can be exploited to save both memory and floating point operations. In particular, the nonsymmetric eigenvalue problem can be transformed into an eigenvalue problem that involves the product of two matrices M and K. We show that, because MK is self-adjoint with respect to the inner product induced by the matrix K, this product eigenvalue problem can be solved efficiently by a modified Davidson algorithm and a modified locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm that make use of the K-inner product. The solution of the product eigenvalue problem yields one component of the eigenvector associated with the original eigenvalue problem. We show that the other component of the eigenvector can be easily recovered in an inexpensive postprocessing procedure. As a result, the algorithms we present here become more efficient than existing methods that try to approximate both components of the eigenvectors simultaneously. In particular, our numerical experiments demonstrate that the new algorithms presented here consistently outperform the existing state-of-the-art Davidson type solvers by a factor of two in both solution time and storage.

An improved semi-implicit method for structural dynamics analysis

NASA Technical Reports Server (NTRS)

Park, K. C.

1982-01-01

A semi-implicit algorithm is presented for direct time integration of the structural dynamics equations. The algorithm avoids the factoring of the implicit difference solution matrix and mitigates the unacceptable accuracy losses which plagued previous semi-implicit algorithms. This substantial accuracy improvement is achieved by augmenting the solution matrix with two simple diagonal matrices of the order of the integration truncation error.

Arikan and Alamouti matrices based on fast block-wise inverse Jacket transform

NASA Astrophysics Data System (ADS)

Lee, Moon Ho; Khan, Md Hashem Ali; Kim, Kyeong Jin

2013-12-01

Recently, Lee and Hou (IEEE Signal Process Lett 13: 461-464, 2006) proposed one-dimensional and two-dimensional fast algorithms for block-wise inverse Jacket transforms (BIJTs). Their BIJTs are not real inverse Jacket transforms from mathematical point of view because their inverses do not satisfy the usual condition, i.e., the multiplication of a matrix with its inverse matrix is not equal to the identity matrix. Therefore, we mathematically propose a fast block-wise inverse Jacket transform of orders N = 2 k , 3 k , 5 k , and 6 k , where k is a positive integer. Based on the Kronecker product of the successive lower order Jacket matrices and the basis matrix, the fast algorithms for realizing these transforms are obtained. Due to the simple inverse and fast algorithms of Arikan polar binary and Alamouti multiple-input multiple-output (MIMO) non-binary matrices, which are obtained from BIJTs, they can be applied in areas such as 3GPP physical layer for ultra mobile broadband permutation matrices design, first-order q-ary Reed-Muller code design, diagonal channel design, diagonal subchannel decompose for interference alignment, and 4G MIMO long-term evolution Alamouti precoding design.

“Nodal Gap” induced by the incommensurate diagonal spin density modulation in underdoped high- T c superconductors

DOE PAGES

Zhou, Tao; Gao, Yi; Zhu, Jian -Xin

2015-03-07

Recenmore » tly it was revealed that the whole Fermi surface is fully gapped for several families of underdoped cuprates. The existence of the finite energy gap along the d -wave nodal lines (nodal gap) contrasts the common understanding of the d -wave pairing symmetry, which challenges the present theories for the high- T c superconductors. Here we propose that the incommensurate diagonal spin-density-wave order can account for the above experimental observation. The Fermi surface and the local density of states are also studied. Our results are in good agreement with many important experiments in high- T c superconductors.« less

Neutron Multiplicity: LANL W Covariance Matrix for Curve Fitting

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

Wendelberger, James G.

2016-12-08

In neutron multiplicity counting one may fit a curve by minimizing an objective function, χmore » $$2\\atop{n}$$. The objective function includes the inverse of an n by n matrix of covariances, W. The inverse of the W matrix has a closed form solution. In addition W -1 is a tri-diagonal matrix. The closed form and tridiagonal nature allows for a simpler expression of the objective function χ$$2\\atop{n}$$. Minimization of this simpler expression will provide the optimal parameters for the fitted curve.« less

Modeling Biophysical and Biological Properties From the Characteristics of the Molecular Electron Density, Electron Localization and Delocalization Matrices, and the Electrostatic Potential

PubMed Central

Matta*, Chérif F

2014-01-01

The electron density and the electrostatic potential are fundamentally related to the molecular hamiltonian, and hence are the ultimate source of all properties in the ground- and excited-states. The advantages of using molecular descriptors derived from these fundamental scalar fields, both accessible from theory and from experiment, in the formulation of quantitative structure-to-activity and structure-to-property relationships, collectively abbreviated as QSAR, are discussed. A few such descriptors encode for a wide variety of properties including, for example, electronic transition energies, pKa's, rates of ester hydrolysis, NMR chemical shifts, DNA dimers binding energies, π-stacking energies, toxicological indices, cytotoxicities, hepatotoxicities, carcinogenicities, partial molar volumes, partition coefficients (log P), hydrogen bond donor capacities, enzyme–substrate complementarities, bioisosterism, and regularities in the genetic code. Electronic fingerprinting from the topological analysis of the electron density is shown to be comparable and possibly superior to Hammett constants and can be used in conjunction with traditional bulk and liposolubility descriptors to accurately predict biological activities. A new class of descriptors obtained from the quantum theory of atoms in molecules' (QTAIM) localization and delocalization indices and bond properties, cast in matrix format, is shown to quantify transferability and molecular similarity meaningfully. Properties such as “interacting quantum atoms (IQA)” energies which are expressible into an interaction matrix of two body terms (and diagonal one body “self” terms, as IQA energies) can be used in the same manner. The proposed QSAR-type studies based on similarity distances derived from such matrix representatives of molecular structure necessitate extensive investigation before their utility is unequivocally established. © 2014 The Author and the Journal of Computational Chemistry Published by Wiley Periodicals, Inc. PMID:24777743

Quantum transport in antidot arrays in magnetic fields

NASA Astrophysics Data System (ADS)

Ishizaka, Satoshi; Nihey, Fumiyuki; Nakamura, Kazuo; Sone, Jun' Ichi; Ando, Tsuneya

1995-04-01

Transport in antidot arrays in magnetic fields is studied numerically. We calculate the density of states and conductivity tensor by the self-consistent Born approximation. Although peak positions of the density of states agree well with the quantization condition for several short periodic orbits, the behavior of the conductivity tensor is very complicated. Coupling among the periodic orbits causes an oscillation in the Hall conductivity in magnetic fields around the localized peak. In low magnetic fields, the skipping orbit, which runs from an antidot to its neighboring antidot, plays a crucial role for diagonal conductivity, and its coupling with the periodic orbits causes an oscillation in the diagonal conductivity. The resulting magnetoresistance oscillates with a period near one magnetic flux quantum as observed in recent experiments. Furthermore, the oscillation due to the manifestation of Hofstadter's butterfly is present in both the diagonal conductivity and the Hall conductivity.

Comparisons of anomalous and collisional radial transport with a continuum kinetic edge code

NASA Astrophysics Data System (ADS)

Bodi, K.; Krasheninnikov, S.; Cohen, R.; Rognlien, T.

2009-05-01

Modeling of anomalous (turbulence-driven) radial transport in controlled-fusion plasmas is necessary for long-time transport simulations. Here the focus is continuum kinetic edge codes such as the (2-D, 2-V) transport version of TEMPEST, NEO, and the code being developed by the Edge Simulation Laboratory, but the model also has wider application. Our previously developed anomalous diagonal transport matrix model with velocity-dependent convection and diffusion coefficients allows contact with typical fluid transport models (e.g., UEDGE). Results are presented that combine the anomalous transport model and collisional transport owing to ion drift orbits utilizing a Krook collision operator that conserves density and energy. Comparison is made of the relative magnitudes and possible synergistic effects of the two processes for typical tokamak device parameters.

Results and comparison of Hall and DW duct experiments

NASA Technical Reports Server (NTRS)

Smith, J. M.; Morgan, J. L.

1982-01-01

Experimental data from recent tests of a 45 deg diagonal wall duct are presented and compared with the results of a similar Hall duct. It is shown that while the peak power density of the two devices is approximately equal that the diagonal wall duct produces greater total power output due to its ability to better utilize the available magnetic field.

Self-similar solutions for multi-species plasma mixing by gradient driven transport

NASA Astrophysics Data System (ADS)

Vold, E.; Kagan, G.; Simakov, A. N.; Molvig, K.; Yin, L.

2018-05-01

Multi-species transport of plasma ions across an initial interface between DT and CH is shown to exhibit self-similar species density profiles under 1D isobaric conditions. Results using transport theory from recent studies and using a Maxwell–Stephan multi-species approximation are found to be in good agreement for the self-similar mix profiles of the four ions under isothermal and isobaric conditions. The individual ion species mass flux and molar flux profile results through the mixing layer are examined using transport theory. The sum over species mass flux is confirmed to be zero as required, and the sum over species molar flux is related to a local velocity divergence needed to maintain pressure equilibrium during the transport process. The light ion species mass fluxes are dominated by the diagonal coefficients of the diffusion transport matrix, while for the heaviest ion species (C in this case), the ion flux with only the diagonal term is reduced by about a factor two from that using the full diffusion matrix, implying the heavy species moves more by frictional collisions with the lighter species than by its own gradient force. Temperature gradient forces were examined by comparing profile results with and without imposing constant temperature gradients chosen to be of realistic magnitude for ICF experimental conditions at a fuel-capsule interface (10 μm scale length or greater). The temperature gradients clearly modify the relative concentrations of the ions, for example near the fuel center, however the mixing across the fuel-capsule interface appears to be minimally influenced by the temperature gradient forces within the expected compression and burn time. Discussion considers the application of the self-similar profiles to specific conditions in ICF.

Spin-memory loss due to spin-orbit coupling at ferromagnet/heavy-metal interfaces: Ab initio spin-density matrix approach

NASA Astrophysics Data System (ADS)

Dolui, Kapildeb; Nikolić, Branislav K.

2017-12-01

Spin-memory loss (SML) of electrons traversing ferromagnetic-metal/heavy-metal (FM/HM), FM/normal-metal (FM/NM), and HM/NM interfaces is a fundamental phenomenon that must be invoked to explain consistently large numbers of spintronic experiments. However, its strength extracted by fitting experimental data to phenomenological semiclassical theory, which replaces each interface by a fictitious bulk diffusive layer, is poorly understood from a microscopic quantum framework and/or materials properties. Here we describe an ensemble of flowing spin quantum states using spin-density matrix, so that SML is measured like any decoherence process by the decay of its off-diagonal elements or, equivalently, by the reduction of the magnitude of polarization vector. By combining this framework with density functional theory, we examine how all three components of the polarization vector change at Co/Ta, Co/Pt, Co/Cu, Pt/Cu, and Pt/Au interfaces embedded within Cu/FM/HM/Cu vertical heterostructures. In addition, we use ab initio Green's functions to compute spectral functions and spin textures over FM, HM, and NM monolayers around these interfaces which quantify interfacial spin-orbit coupling and explain the microscopic origin of SML in long-standing puzzles, such as why it is nonzero at the Co/Cu interface; why it is very large at the Pt/Cu interface; and why it occurs even in the absence of disorder, intermixing and magnons at the interface.

Apparent mass matrix of standing subjects exposed to multi-axial whole-body vibration.

PubMed

Tarabini, Marco; Solbiati, Stefano; Saggin, Bortolino; Scaccabarozzi, Diego

2016-08-01

This paper describes the experimental characterisation of the apparent mass matrix of eight male subjects in standing position and the identification of nonlinearities under both mono-axial and dual-axis whole-body vibration. The nonlinear behaviour of the response was studied using the conditioned response techniques considering models of increasing complexity. Results showed that the cross-axis terms are comparable to the diagonal terms. The contribution of the nonlinear effects are minor and can be endorsed to the change of modal parameters during the tests. The nonlinearity generated by the vibration magnitude is more evident in the subject response, since magnitude-dependent effects in the population are overlaid by the scatter in the subjects' biometric data. The biodynamic response is influenced by the addition of a secondary vibration axis and, in case of dual-axis vibrations, the overall magnitude has a marginal contribution. Practitioner Summary: We have measured both the diagonal and cross-axis elements of the apparent mass matrix. The effect of nonlinearities and the simultaneous presence of vibration along two axes are smaller than the inter-subject variability.

Revisiting the comparison between the Shack-Hartmann and the pyramid wavefront sensors via the Fisher information matrix.

PubMed

Plantet, C; Meimon, S; Conan, J-M; Fusco, T

2015-11-02

Exoplanet direct imaging with large ground based telescopes requires eXtreme Adaptive Optics that couples high-order adaptive optics and coronagraphy. A key element of such systems is the high-order wavefront sensor. We study here several high-order wavefront sensing approaches, and more precisely compare their sensitivity to noise. Three techniques are considered: the classical Shack-Hartmann sensor, the pyramid sensor and the recently proposed LIFTed Shack-Hartmann sensor. They are compared in a unified framework based on precise diffractive models and on the Fisher information matrix, which conveys the information present in the data whatever the estimation method. The diagonal elements of the inverse of the Fisher information matrix, which we use as a figure of merit, are similar to noise propagation coefficients. With these diagonal elements, so called "Fisher coefficients", we show that the LIFTed Shack-Hartmann and pyramid sensors outperform the classical Shack-Hartmann sensor. In photon noise regime, the LIFTed Shack-Hartmann and modulated pyramid sensors obtain a similar overall noise propagation. The LIFTed Shack-Hartmann sensor however provides attractive noise properties on high orders.

Theoretical Studies of Spectroscopic Line Mixing in Remote Sensing Applications

NASA Astrophysics Data System (ADS)

Ma, Q.

2015-12-01

The phenomenon of collisional transfer of intensity due to line mixing has an increasing importance for atmospheric monitoring. From a theoretical point of view, all relevant information about the collisional processes is contained in the relaxation matrix where the diagonal elements give half-widths and shifts, and the off-diagonal elements correspond to line interferences. For simple systems such as those consisting of diatom-atom or diatom-diatom, accurate fully quantum calculations based on interaction potentials are feasible. However, fully quantum calculations become unrealistic for more complex systems. On the other hand, the semi-classical Robert-Bonamy (RB) formalism, which has been widely used to calculate half-widths and shifts for decades, fails in calculating the off-diagonal matrix elements. As a result, in order to simulate atmospheric spectra where the effects from line mixing are important, semi-empirical fitting or scaling laws such as the ECS and IOS models are commonly used. Recently, while scrutinizing the development of the RB formalism, we have found that these authors applied the isolated line approximation in their evaluating matrix elements of the Liouville scattering operator given in exponential form. Since the criterion of this assumption is so stringent, it is not valid for many systems of interest in atmospheric applications. Furthermore, it is this assumption that blocks the possibility to calculate the whole relaxation matrix at all. By eliminating this unjustified application, and accurately evaluating matrix elements of the exponential operators, we have developed a more capable formalism. With this new formalism, we are now able not only to reduce uncertainties for calculated half-widths and shifts, but also to remove a once insurmountable obstacle to calculate the whole relaxation matrix. This implies that we can address the line mixing with the semi-classical theory based on interaction potentials between molecular absorber and molecular perturber. We have applied this formalism to address the line mixing for Raman and infrared spectra of molecules such as N2, C2H2, CO2, NH3, and H2O. By carrying out rigorous calculations, our calculated relaxation matrices are in good agreement with both experimental data and results derived from the ECS model.

Fidelity decay of the two-level bosonic embedded ensembles of random matrices

NASA Astrophysics Data System (ADS)

Benet, Luis; Hernández-Quiroz, Saúl; Seligman, Thomas H.

2010-12-01

We study the fidelity decay of the k-body embedded ensembles of random matrices for bosons distributed over two single-particle states. Fidelity is defined in terms of a reference Hamiltonian, which is a purely diagonal matrix consisting of a fixed one-body term and includes the diagonal of the perturbing k-body embedded ensemble matrix, and the perturbed Hamiltonian which includes the residual off-diagonal elements of the k-body interaction. This choice mimics the typical mean-field basis used in many calculations. We study separately the cases k = 2 and 3. We compute the ensemble-averaged fidelity decay as well as the fidelity of typical members with respect to an initial random state. Average fidelity displays a revival at the Heisenberg time, t = tH = 1, and a freeze in the fidelity decay, during which periodic revivals of period tH are observed. We obtain the relevant scaling properties with respect to the number of bosons and the strength of the perturbation. For certain members of the ensemble, we find that the period of the revivals during the freeze of fidelity occurs at fractional times of tH. These fractional periodic revivals are related to the dominance of specific k-body terms in the perturbation.

Simple Approach to Renormalize the Cabibbo-Kobayashi-Maskawa Matrix

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

Kniehl, Bernd A.; Sirlin, Alberto

2006-12-01

We present an on-shell scheme to renormalize the Cabibbo-Kobayashi-Maskawa (CKM) matrix. It is based on a novel procedure to separate the external-leg mixing corrections into gauge-independent self-mass and gauge-dependent wave function renormalization contributions, and to implement the on-shell renormalization of the former with nondiagonal mass counterterm matrices. Diagonalization of the complete mass matrix leads to an explicit CKM counterterm matrix, which automatically satisfies all the following important properties: it is gauge independent, preserves unitarity, and leads to renormalized amplitudes that are nonsingular in the limit in which any two fermions become mass degenerate.

NLTE steady-state response matrix method.

NASA Astrophysics Data System (ADS)

Faussurier, G.; More, R. M.

2000-05-01

A connection between atomic kinetics and non-equilibrium thermodynamics has been recently established by using a collisional-radiative model modified to include line absorption. The calculated net emission can be expressed as a non-local thermodynamic equilibrium (NLTE) symmetric response matrix. In the paper, this connection is extended to both cases of the average-atom model and the Busquet's model (RAdiative-Dependent IOnization Model, RADIOM). The main properties of the response matrix still remain valid. The RADIOM source function found in the literature leads to a diagonal response matrix, stressing the absence of any frequency redistribution among the frequency groups at this order of calculation.

A Generalization of the Simultaneous Diagonalization of Hermitian Matrices and its Relation to Quantum Estimation Theory

NASA Astrophysics Data System (ADS)

Nagaoka, Hiroshi

We study the problem of minimizing a quadratic quantity defined for given two Hermitian matrices X, Y and a positive-definite Hermitian matrix. This problem is reduced to the simultaneous diagonalization of X, Y when XY = YX. We derive a lower bound for the quantity, and in some special cases solve the problem by showing that the lower bound is achievable. This problem is closely related to a simultaneous measurement of quantum mechanical observables which are not commuting and has an application in the theory of quantum state estimation.

Convergence to Diagonal Form of Block Jacobi-type Processes

NASA Astrophysics Data System (ADS)

Hari, Vjeran

2008-09-01

The main result of recent research on convergence to diagonal form of block Jacobi-type processes is presented. For this purpose, all notions needed to describe the result are introduced. In particular, elementary block transformation matrices, simple and non-simple algorithms, block pivot strategies together with the appropriate equivalence relations are defined. The general block Jacobi-type process considered here can be specialized to take the form of almost any known Jacobi-type method for solving the ordinary or the generalized matrix eigenvalue and singular value problems. The assumptions used in the result are satisfied by many concrete methods.

A methodology for formulating a minimal uncertainty model for robust control system design and analysis

NASA Technical Reports Server (NTRS)

Belcastro, Christine M.; Chang, B.-C.; Fischl, Robert

1989-01-01

In the design and analysis of robust control systems for uncertain plants, the technique of formulating what is termed an M-delta model has become widely accepted and applied in the robust control literature. The M represents the transfer function matrix M(s) of the nominal system, and delta represents an uncertainty matrix acting on M(s). The uncertainty can arise from various sources, such as structured uncertainty from parameter variations or multiple unstructured uncertainties from unmodeled dynamics and other neglected phenomena. In general, delta is a block diagonal matrix, and for real parameter variations the diagonal elements are real. As stated in the literature, this structure can always be formed for any linear interconnection of inputs, outputs, transfer functions, parameter variations, and perturbations. However, very little of the literature addresses methods for obtaining this structure, and none of this literature addresses a general methodology for obtaining a minimal M-delta model for a wide class of uncertainty. Since have a delta matrix of minimum order would improve the efficiency of structured singular value (or multivariable stability margin) computations, a method of obtaining a minimal M-delta model would be useful. A generalized method of obtaining a minimal M-delta structure for systems with real parameter variations is given.

Efficient Storage Scheme of Covariance Matrix during Inverse Modeling

NASA Astrophysics Data System (ADS)

Mao, D.; Yeh, T. J.

2013-12-01

During stochastic inverse modeling, the covariance matrix of geostatistical based methods carries the information about the geologic structure. Its update during iterations reflects the decrease of uncertainty with the incorporation of observed data. For large scale problem, its storage and update cost too much memory and computational resources. In this study, we propose a new efficient storage scheme for storage and update. Compressed Sparse Column (CSC) format is utilized to storage the covariance matrix, and users can assign how many data they prefer to store based on correlation scales since the data beyond several correlation scales are usually not very informative for inverse modeling. After every iteration, only the diagonal terms of the covariance matrix are updated. The off diagonal terms are calculated and updated based on shortened correlation scales with a pre-assigned exponential model. The correlation scales are shortened by a coefficient, i.e. 0.95, every iteration to show the decrease of uncertainty. There is no universal coefficient for all the problems and users are encouraged to try several times. This new scheme is tested with 1D examples first. The estimated results and uncertainty are compared with the traditional full storage method. In the end, a large scale numerical model is utilized to validate this new scheme.

Spinon excitation spectra of the J1-J2 chain from analytical calculations in the dimer basis and exact diagonalization

NASA Astrophysics Data System (ADS)

Lavarélo, Arthur; Roux, Guillaume

2014-10-01

The excitation spectrum of the frustrated spin-1/2 Heisenberg chain is reexamined using variational and exact diagonalization calculations. We show that the overlap matrix of the short-range resonating valence bond states basis can be inverted which yields tractable equations for single and two spinons excitations. Older results are recovered and new ones, such as the bond-state dispersion relation and its size with momentum at the Majumdar-Ghosh point are found. In particular, this approach yields a gap opening at J 2 = 0.25 J 1 and an onset of incommensurability in the dispersion relation at J 2 = 9/17 J 1 as in [S. Brehmer et al., J. Phys.: Condens. Matter 10, 1103 (1998)]. These analytical results provide a good support for the understanding of exact diagonalization spectra, assuming an independent spinons picture.

Boundary Quantum Knizhnik-Zamolodchikov Equations and Bethe Vectors

NASA Astrophysics Data System (ADS)

Reshetikhin, Nicolai; Stokman, Jasper; Vlaar, Bart

2015-06-01

Solutions to boundary quantum Knizhnik-Zamolodchikov equations are constructed as bilateral sums involving "off-shell" Bethe vectors in case the reflection matrix is diagonal and only the 2-dimensional representation of is involved. We also consider their rational and classical degenerations.

Atomistic absorption spectra and non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model

NASA Astrophysics Data System (ADS)

Glowacki, David

Recently, we outlined an efficient multi-tiered parallel excitonic framework that utilizes time dependent density functional theory (TDDFT) to calculate ground/excited state energies and gradients of large supramolecular complexes in atomistic detail. In this paper, we apply our ab initioexciton framework to the 27 coupled bacteriocholorophyll-a chromophores which make up the LH2 complex, using it to compute linear absorption spectra and short-time, on-the-fly nonadiabatic surface-hopping (SH) dynamics of electronically excited LH2. Our ab initio exciton model includes two key parameters whose values are determined by fitting to experiment: d, which is added to the diagonal elements, corrects for the error in TDDFT vertical excitation energies on a single chromophore; and e, which occurs on the off-diagonal matrix elements, describes the average dielectric screening of the inter-chromophore transition-dipole coupling. Using snapshots obtained from equilibrium molecular dynamics simulations (MD) of LH2, best-fit values of both d and e were obtained by fitting to the thermally broadened experimental absorption spectrum within the Frank-Condon approximation, providing a linear absorption spectrum that agrees reasonably well with the experimental observations. We follow the nonadiabatic dynamics using surface hopping to construct time-resolved visualizations of the EET dynamics in the sub-picosecond regime following photoexcitation. This provides some qualitative insight into the excitonic energy transfer (EET) that results from atomically resolved vibrational fluctuations of the chromophores. The dynamical picture that emerges is one of rapidly fluctuating eigenstates that are delocalized over multiple chromophores and undergo frequent crossing on a femtosecond timescale as a result of the underlying chromophore vibrational dynamics. The eigenstate fluctuations arise from disorder in both the diagonal chromophore site energies and the off-diagonal inter-chromophore couplings. The scalability of our excitonic computational framework across massively parallel architectures opens up the possibility of addressing a wide range of questions, including how specific dynamical motions impact both the pathways and efficiency of electronic energy-transfer within large supramolecular systems.

Novel formulations of CKM matrix renormalization

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

Kniehl, Bernd A.; Sirlin, Alberto

2009-12-17

We review two recently proposed on-shell schemes for the renormalization of the Cabibbo-Kobayashi-Maskawa (CKM) quark mixing matrix in the Standard Model. One first constructs gauge-independent mass counterterm matrices for the up- and down-type quarks complying with the hermiticity of the complete mass matrices. Diagonalization of the latter then leads to explicit expressions for the CKM counterterm matrix, which are gauge independent, preserve unitarity, and lead to renormalized amplitudes that are non-singular in the limit in which any two quarks become mass degenerate. One of the schemes also automatically satisfies flavor democracy.

Photovoltaic conversion efficiency of InN/InxGa1-xN quantum dot intermediate band solar cells

NASA Astrophysics Data System (ADS)

Ben Afkir, N.; Feddi, E.; Dujardin, F.; Zazoui, M.; Meziane, J.

2018-04-01

The behavior of InN/InxGa1-xN spherical quantum dots solar cell is investigated, considering the internal electric field induced by the polarization of the junction. In order to determine the position of the intermediate band (IB), we present an efficient numerical technique based on difference finite method to solve the 3D time-independent Schrödinger's equation in spherical coordinates. The resultant n × n Hamiltonian matrix when considering n discrete points in spatial direction is diagonalized in order to calculate energy levels. Thus, the interband and intersubband transitions are determined, taking into consideration the effect of the internal electric field, size dots, interdot distances, and indium content on the energy levels, optical transition, photo-generated current density, open-circuit voltage and power conversion efficiency of the QD-IBSCs.

Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory

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

Vecharynski, Eugene; Brabec, Jiri; Shao, Meiyue

Within this paper, we present two efficient iterative algorithms for solving the linear response eigenvalue problem arising from the time dependent density functional theory. Although the matrix to be diagonalized is nonsymmetric, it has a special structure that can be exploited to save both memory and floating point operations. In particular, the nonsymmetric eigenvalue problem can be transformed into an eigenvalue problem that involves the product of two matrices M and K. We show that, because MK is self-adjoint with respect to the inner product induced by the matrix K, this product eigenvalue problem can be solved efficiently by amore » modified Davidson algorithm and a modified locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm that make use of the K-inner product. Additionally, the solution of the product eigenvalue problem yields one component of the eigenvector associated with the original eigenvalue problem. We show that the other component of the eigenvector can be easily recovered in an inexpensive postprocessing procedure. As a result, the algorithms we present here become more efficient than existing methods that try to approximate both components of the eigenvectors simultaneously. In particular, our numerical experiments demonstrate that the new algorithms presented here consistently outperform the existing state-of-the-art Davidson type solvers by a factor of two in both solution time and storage.« less

Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory

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

Vecharynski, Eugene; Brabec, Jiri; Shao, Meiyue

In this article, we present two efficient iterative algorithms for solving the linear response eigenvalue problem arising from the time dependent density functional theory. Although the matrix to be diagonalized is nonsymmetric, it has a special structure that can be exploited to save both memory and floating point operations. In particular, the nonsymmetric eigenvalue problem can be transformed into an eigenvalue problem that involves the product of two matrices M and K. We show that, because MK is self-adjoint with respect to the inner product induced by the matrix K, this product eigenvalue problem can be solved efficiently by amore » modified Davidson algorithm and a modified locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm that make use of the K-inner product. The solution of the product eigenvalue problem yields one component of the eigenvector associated with the original eigenvalue problem. We show that the other component of the eigenvector can be easily recovered in an inexpensive postprocessing procedure. As a result, the algorithms we present here become more efficient than existing methods that try to approximate both components of the eigenvectors simultaneously. In particular, our numerical experiments demonstrate that the new algorithms presented here consistently outperform the existing state-of-the-art Davidson type solvers by a factor of two in both solution time and storage.« less

Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory

DOE PAGES

Vecharynski, Eugene; Brabec, Jiri; Shao, Meiyue; ...

2017-12-01

In this article, we present two efficient iterative algorithms for solving the linear response eigenvalue problem arising from the time dependent density functional theory. Although the matrix to be diagonalized is nonsymmetric, it has a special structure that can be exploited to save both memory and floating point operations. In particular, the nonsymmetric eigenvalue problem can be transformed into an eigenvalue problem that involves the product of two matrices M and K. We show that, because MK is self-adjoint with respect to the inner product induced by the matrix K, this product eigenvalue problem can be solved efficiently by amore » modified Davidson algorithm and a modified locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm that make use of the K-inner product. The solution of the product eigenvalue problem yields one component of the eigenvector associated with the original eigenvalue problem. We show that the other component of the eigenvector can be easily recovered in an inexpensive postprocessing procedure. As a result, the algorithms we present here become more efficient than existing methods that try to approximate both components of the eigenvectors simultaneously. In particular, our numerical experiments demonstrate that the new algorithms presented here consistently outperform the existing state-of-the-art Davidson type solvers by a factor of two in both solution time and storage.« less

Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory

DOE PAGES

Vecharynski, Eugene; Brabec, Jiri; Shao, Meiyue; ...

2017-08-24

Within this paper, we present two efficient iterative algorithms for solving the linear response eigenvalue problem arising from the time dependent density functional theory. Although the matrix to be diagonalized is nonsymmetric, it has a special structure that can be exploited to save both memory and floating point operations. In particular, the nonsymmetric eigenvalue problem can be transformed into an eigenvalue problem that involves the product of two matrices M and K. We show that, because MK is self-adjoint with respect to the inner product induced by the matrix K, this product eigenvalue problem can be solved efficiently by amore » modified Davidson algorithm and a modified locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm that make use of the K-inner product. Additionally, the solution of the product eigenvalue problem yields one component of the eigenvector associated with the original eigenvalue problem. We show that the other component of the eigenvector can be easily recovered in an inexpensive postprocessing procedure. As a result, the algorithms we present here become more efficient than existing methods that try to approximate both components of the eigenvectors simultaneously. In particular, our numerical experiments demonstrate that the new algorithms presented here consistently outperform the existing state-of-the-art Davidson type solvers by a factor of two in both solution time and storage.« less

The Quantum-to-Classical Transition in Strongly Interacting Nanoscale Systems

NASA Astrophysics Data System (ADS)

Benatov, Latchezar Latchezarov

This thesis comprises two separate but related studies, dealing with two strongly interacting nanoscale systems on the border between the quantum and classical domains. In Part 1, we use a Born-Markov approximated master equation approach to study the symmetrized-in-frequency current noise spectrum and the oscillator steady state of a nanoelectromechanical system where a nanoscale resonator is coupled linearly via its momentum to a quantum point contact (QPC). Our current noise spectra exhibit clear signatures of the quantum correlations between the QPC current and the back-action force on the oscillator at a value of the relative tunneling phase where such correlations are expected to be maximized. We also show that the steady state of the oscillator obeys a classical Fokker-Planck equation, but can experience thermomechanical noise squeezing in the presence of a momentum-coupled detector bath and a position-coupled environmental bath. Besides, the full master equation clearly shows that half of the detector back-action is correlated with electron tunneling, indicating a departure from the model of the detector as an effective bath and suggesting that a future calculation valid at lower bias voltage, stronger tunneling and/or stronger coupling might reveal interesting quantum effects in the oscillator dynamics. In the second part of the thesis, we study the subsystem dynamics and thermalization of an oscillator-spin star model, where a nanomechanical resonator is coupled to a few two-level systems (TLS's). We use a fourth-order Runge-Kutta numerical algorithm to integrate the Schrodinger equation for the system and obtain our results. We find that the oscillator reaches a Boltzmann steady state when the TLS bath is initially in a thermal state at a temperature higher than the oscillator phonon energy. This occurs in both chaotic and integrable systems, and despite the small number of spins (only six) and the lack of couplings between them. At the same time, pure initial states do not thermalize well in our system, indicating that mixed state thermalization stems from the thermal nature of the initial bath state. Under the influence of a thermal TLS bath, oscillator Fock states decay in an approximately exponential manner, but there is also a concave-down trend at very early times, possibly indicative of Gaussian decay. In the case of initial Fock state superpositions, the diagonal density matrix element behaves very similarly to single initial Fock states, while the off-diagonal matrix element decays sinusoidally with an exponentially decreasing amplitude. The off-diagonal decay time is much smaller then the diagonal one, indicating that superposition states decohere much faster than they decay. Both decay times decrease with increasing Fock state number, but more slowly than the 1/n dependence seen in the presence of an external ohmic bath.

Robust determination of the chemical potential in the pole expansion and selected inversion method for solving Kohn-Sham density functional theory

NASA Astrophysics Data System (ADS)

Jia, Weile; Lin, Lin

2017-10-01

Fermi operator expansion (FOE) methods are powerful alternatives to diagonalization type methods for solving Kohn-Sham density functional theory (KSDFT). One example is the pole expansion and selected inversion (PEXSI) method, which approximates the Fermi operator by rational matrix functions and reduces the computational complexity to at most quadratic scaling for solving KSDFT. Unlike diagonalization type methods, the chemical potential often cannot be directly read off from the result of a single step of evaluation of the Fermi operator. Hence multiple evaluations are needed to be sequentially performed to compute the chemical potential to ensure the correct number of electrons within a given tolerance. This hinders the performance of FOE methods in practice. In this paper, we develop an efficient and robust strategy to determine the chemical potential in the context of the PEXSI method. The main idea of the new method is not to find the exact chemical potential at each self-consistent-field (SCF) iteration but to dynamically and rigorously update the upper and lower bounds for the true chemical potential, so that the chemical potential reaches its convergence along the SCF iteration. Instead of evaluating the Fermi operator for multiple times sequentially, our method uses a two-level strategy that evaluates the Fermi operators in parallel. In the regime of full parallelization, the wall clock time of each SCF iteration is always close to the time for one single evaluation of the Fermi operator, even when the initial guess is far away from the converged solution. We demonstrate the effectiveness of the new method using examples with metallic and insulating characters, as well as results from ab initio molecular dynamics.

Robust determination of the chemical potential in the pole expansion and selected inversion method for solving Kohn-Sham density functional theory.

PubMed

Jia, Weile; Lin, Lin

2017-10-14

Fermi operator expansion (FOE) methods are powerful alternatives to diagonalization type methods for solving Kohn-Sham density functional theory (KSDFT). One example is the pole expansion and selected inversion (PEXSI) method, which approximates the Fermi operator by rational matrix functions and reduces the computational complexity to at most quadratic scaling for solving KSDFT. Unlike diagonalization type methods, the chemical potential often cannot be directly read off from the result of a single step of evaluation of the Fermi operator. Hence multiple evaluations are needed to be sequentially performed to compute the chemical potential to ensure the correct number of electrons within a given tolerance. This hinders the performance of FOE methods in practice. In this paper, we develop an efficient and robust strategy to determine the chemical potential in the context of the PEXSI method. The main idea of the new method is not to find the exact chemical potential at each self-consistent-field (SCF) iteration but to dynamically and rigorously update the upper and lower bounds for the true chemical potential, so that the chemical potential reaches its convergence along the SCF iteration. Instead of evaluating the Fermi operator for multiple times sequentially, our method uses a two-level strategy that evaluates the Fermi operators in parallel. In the regime of full parallelization, the wall clock time of each SCF iteration is always close to the time for one single evaluation of the Fermi operator, even when the initial guess is far away from the converged solution. We demonstrate the effectiveness of the new method using examples with metallic and insulating characters, as well as results from ab initio molecular dynamics.

Singular value decomposition utilizing parallel algorithms on graphical processors

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

Kotas, Charlotte W; Barhen, Jacob

2011-01-01

One of the current challenges in underwater acoustic array signal processing is the detection of quiet targets in the presence of noise. In order to enable robust detection, one of the key processing steps requires data and replica whitening. This, in turn, involves the eigen-decomposition of the sample spectral matrix, Cx = 1/K xKX(k)XH(k) where X(k) denotes a single frequency snapshot with an element for each element of the array. By employing the singular value decomposition (SVD) method, the eigenvectors and eigenvalues can be determined directly from the data without computing the sample covariance matrix, reducing the computational requirements formore » a given level of accuracy (van Trees, Optimum Array Processing). (Recall that the SVD of a complex matrix A involves determining V, , and U such that A = U VH where U and V are orthonormal and is a positive, real, diagonal matrix containing the singular values of A. U and V are the eigenvectors of AAH and AHA, respectively, while the singular values are the square roots of the eigenvalues of AAH.) Because it is desirable to be able to compute these quantities in real time, an efficient technique for computing the SVD is vital. In addition, emerging multicore processors like graphical processing units (GPUs) are bringing parallel processing capabilities to an ever increasing number of users. Since the computational tasks involved in array signal processing are well suited for parallelization, it is expected that these computations will be implemented using GPUs as soon as users have the necessary computational tools available to them. Thus, it is important to have an SVD algorithm that is suitable for these processors. This work explores the effectiveness of two different parallel SVD implementations on an NVIDIA Tesla C2050 GPU (14 multiprocessors, 32 cores per multiprocessor, 1.15 GHz clock - peed). The first algorithm is based on a two-step algorithm which bidiagonalizes the matrix using Householder transformations, and then diagonalizes the intermediate bidiagonal matrix through implicit QR shifts. This is similar to that implemented for real matrices by Lahabar and Narayanan ("Singular Value Decomposition on GPU using CUDA", IEEE International Parallel Distributed Processing Symposium 2009). The implementation is done in a hybrid manner, with the bidiagonalization stage done using the GPU while the diagonalization stage is done using the CPU, with the GPU used to update the U and V matrices. The second algorithm is based on a one-sided Jacobi scheme utilizing a sequence of pair-wise column orthogonalizations such that A is replaced by AV until the resulting matrix is sufficiently orthogonal (that is, equal to U ). V is obtained from the sequence of orthogonalizations, while can be found from the square root of the diagonal elements of AH A and, once is known, U can be found from column scaling the resulting matrix. These implementations utilize CUDA Fortran and NVIDIA's CUB LAS library. The primary goal of this study is to quantify the comparative performance of these two techniques against themselves and other standard implementations (for example, MATLAB). Considering that there is significant overhead associated with transferring data to the GPU and with synchronization between the GPU and the host CPU, it is also important to understand when it is worthwhile to use the GPU in terms of the matrix size and number of concurrent SVDs to be calculated.« less

Characterization of Fatigue Damage for Bonded Composite Skin/Stringer Configurations

NASA Technical Reports Server (NTRS)

Paris, Isabelle; Cvitkovich, Michael; Krueger, Ronald

2008-01-01

The fatigue damage was characterized in specimens which consisted of a tapered composite flange bonded onto a composite skin. Quasi-static tension tests were performed first to determine the failure load. Subsequently, tension fatigue tests were performed at 40%, 50%, 60% and 70% of the failure load to evaluate the debonding mechanisms. For four specimens, the cycling loading was stopped at intervals. Photographs of the polished specimen edges were taken under a light microscope to document the damage. At two diagonally opposite corners of the flange, a delamination appeared to initiate at the flange tip from a matrix crack in the top 45deg skin ply and propagated at the top 45deg/-45deg skin ply interface. At the other two diagonally opposite corners, a delamination running in the bondline initiated from a matrix crack in the adhesive pocket. In addition, two specimens were cut longitudinally into several sections. Micrographs revealed a more complex pattern inside the specimen where the two delamination patterns observed at the edges are present simultaneously across most of the width of the specimen. The observations suggest that a more sophisticated nondestructive evaluation technique is required to capture the complex damage pattern of matrix cracking and multi-level delaminations.

Reflectionless CMV Matrices and Scattering Theory

NASA Astrophysics Data System (ADS)

Chu, Sherry; Landon, Benjamin; Panangaden, Jane

2015-04-01

Reflectionless CMV matrices are studied using scattering theory. By changing a single Verblunsky coefficient, a full-line CMV matrix can be decoupled and written as the sum of two half-line operators. Explicit formulas for the scattering matrix associated to the coupled and decoupled operators are derived. In particular, it is shown that a CMV matrix is reflectionless iff the scattering matrix is off-diagonal which in turn provides a short proof of an important result of Breuer et al. (Commun Math Phys 295:531-550, 2010). These developments parallel those recently obtained for Jacobi matrices Jakšić et al. (Commun Math Phys 827-838, 2014).

A multi-state fragment charge difference approach for diabatic states in electron transfer: Extension and automation

NASA Astrophysics Data System (ADS)

Yang, Chou-Hsun; Hsu, Chao-Ping

2013-10-01

The electron transfer (ET) rate prediction requires the electronic coupling values. The Generalized Mulliken-Hush (GMH) and Fragment Charge Difference (FCD) schemes have been useful approaches to calculate ET coupling from an excited state calculation. In their typical form, both methods use two eigenstates in forming the target charge-localized diabatic states. For problems involve three or four states, a direct generalization is possible, but it is necessary to pick and assign the locally excited or charge-transfer states involved. In this work, we generalize the 3-state scheme for a multi-state FCD without the need of manual pick or assignment for the states. In this scheme, the diabatic states are obtained separately in the charge-transfer or neutral excited subspaces, defined by their eigenvalues in the fragment charge-difference matrix. In each subspace, the Hamiltonians are diagonalized, and there exist off-diagonal Hamiltonian matrix elements between different subspaces, particularly the charge-transfer and neutral excited diabatic states. The ET coupling values are obtained as the corresponding off-diagonal Hamiltonian matrix elements. A similar multi-state GMH scheme can also be developed. We test the new multi-state schemes for the performance in systems that have been studied using more than two states with FCD or GMH. We found that the multi-state approach yields much better charge-localized states in these systems. We further test for the dependence on the number of state included in the calculation of ET couplings. The final coupling values are converged when the number of state included is increased. In one system where experimental value is available, the multi-state FCD coupling value agrees better with the previous experimental result. We found that the multi-state GMH and FCD are useful when the original two-state approach fails.

Distribution of Off-Diagonal Cross Sections in Quantum Chaotic Scattering: Exact Results and Data Comparison.

PubMed

Kumar, Santosh; Dietz, Barbara; Guhr, Thomas; Richter, Achim

2017-12-15

The recently derived distributions for the scattering-matrix elements in quantum chaotic systems are not accessible in the majority of experiments, whereas the cross sections are. We analytically compute distributions for the off-diagonal cross sections in the Heidelberg approach, which is applicable to a wide range of quantum chaotic systems. Thus, eventually, we fully solve a problem that already arose more than half a century ago in compound-nucleus scattering. We compare our results with data from microwave and compound-nucleus experiments, particularly addressing the transition from isolated resonances towards the Ericson regime of strongly overlapping ones.

Distribution of Off-Diagonal Cross Sections in Quantum Chaotic Scattering: Exact Results and Data Comparison

NASA Astrophysics Data System (ADS)

Kumar, Santosh; Dietz, Barbara; Guhr, Thomas; Richter, Achim

2017-12-01

The recently derived distributions for the scattering-matrix elements in quantum chaotic systems are not accessible in the majority of experiments, whereas the cross sections are. We analytically compute distributions for the off-diagonal cross sections in the Heidelberg approach, which is applicable to a wide range of quantum chaotic systems. Thus, eventually, we fully solve a problem that already arose more than half a century ago in compound-nucleus scattering. We compare our results with data from microwave and compound-nucleus experiments, particularly addressing the transition from isolated resonances towards the Ericson regime of strongly overlapping ones.

Condition number estimation of preconditioned matrices.

PubMed

Kushida, Noriyuki

2015-01-01

The present paper introduces a condition number estimation method for preconditioned matrices. The newly developed method provides reasonable results, while the conventional method which is based on the Lanczos connection gives meaningless results. The Lanczos connection based method provides the condition numbers of coefficient matrices of systems of linear equations with information obtained through the preconditioned conjugate gradient method. Estimating the condition number of preconditioned matrices is sometimes important when describing the effectiveness of new preconditionerers or selecting adequate preconditioners. Operating a preconditioner on a coefficient matrix is the simplest method of estimation. However, this is not possible for large-scale computing, especially if computation is performed on distributed memory parallel computers. This is because, the preconditioned matrices become dense, even if the original matrices are sparse. Although the Lanczos connection method can be used to calculate the condition number of preconditioned matrices, it is not considered to be applicable to large-scale problems because of its weakness with respect to numerical errors. Therefore, we have developed a robust and parallelizable method based on Hager's method. The feasibility studies are curried out for the diagonal scaling preconditioner and the SSOR preconditioner with a diagonal matrix, a tri-daigonal matrix and Pei's matrix. As a result, the Lanczos connection method contains around 10% error in the results even with a simple problem. On the other hand, the new method contains negligible errors. In addition, the newly developed method returns reasonable solutions when the Lanczos connection method fails with Pei's matrix, and matrices generated with the finite element method.

Theoretical Studies of Spectroscopic Line Mixing in Remote Sensing Applications

NASA Technical Reports Server (NTRS)

Ma, Q.; Boulet, C.; Tipping, R. H.

2015-01-01

The phenomenon of collisional transfer of intensity due to line mixing has an increasing importance for atmospheric monitoring. From a theoretical point of view, all relevant information about the collisional processes is contained in the relaxation matrix where the diagonal elements give half-widths and shifts, and the off-diagonal elements correspond to line interferences. For simple systems such as those consisting of diatom-atom or diatom-diatom, accurate fully quantum calculations based on interaction potentials are feasible. However, fully quantum calculations become unrealistic for more complex systems. On the other hand, the semi-classical Robert-Bonamy (RB) formalism, which has been widely used to calculate half-widths and shifts for decades, fails in calculating the off-diagonal matrix elements. As a result, in order to simulate atmospheric spectra where the effects from line mixing are important, semi-empirical fitting or scaling laws such as the ECS (Energy-Corrected Sudden) and IOS (Infinite-Order Sudden) models are commonly used. Recently, while scrutinizing the development of the RB formalism, we have found that these authors applied the isolated line approximation in their evaluating matrix elements of the Liouville scattering operator given in exponential form. Since the criterion of this assumption is so stringent, it is not valid for many systems of interest in atmospheric applications. Furthermore, it is this assumption that blocks the possibility to calculate the whole relaxation matrix at all. By eliminating this unjustified application, and accurately evaluating matrix elements of the exponential operators, we have developed a more capable formalism. With this new formalism, we are now able not only to reduce uncertainties for calculated half-widths and shifts, but also to remove a once insurmountable obstacle to calculate the whole relaxation matrix. This implies that we can address the line mixing with the semi-classical theory based on interaction potentials between molecular absorber and molecular perturber. We have applied this formalism to address the line mixing for Raman and infrared spectra of molecules such as N2, C2H2, CO2, NH3, and H2O. By carrying out rigorous calculations, our calculated relaxation matrices are in good agreement with both experimental data and results derived from the ECS model.

Minimizing the stochasticity of halos in large-scale structure surveys

NASA Astrophysics Data System (ADS)

Hamaus, Nico; Seljak, Uroš; Desjacques, Vincent; Smith, Robert E.; Baldauf, Tobias

2010-08-01

In recent work (Seljak, Hamaus, and Desjacques 2009) it was found that weighting central halo galaxies by halo mass can significantly suppress their stochasticity relative to the dark matter, well below the Poisson model expectation. This is useful for constraining relations between galaxies and the dark matter, such as the galaxy bias, especially in situations where sampling variance errors can be eliminated. In this paper we extend this study with the goal of finding the optimal mass-dependent halo weighting. We use N-body simulations to perform a general analysis of halo stochasticity and its dependence on halo mass. We investigate the stochasticity matrix, defined as Cij≡⟨(δi-biδm)(δj-bjδm)⟩, where δm is the dark matter overdensity in Fourier space, δi the halo overdensity of the i-th halo mass bin, and bi the corresponding halo bias. In contrast to the Poisson model predictions we detect nonvanishing correlations between different mass bins. We also find the diagonal terms to be sub-Poissonian for the highest-mass halos. The diagonalization of this matrix results in one large and one low eigenvalue, with the remaining eigenvalues close to the Poisson prediction 1/n¯, where n¯ is the mean halo number density. The eigenmode with the lowest eigenvalue contains most of the information and the corresponding eigenvector provides an optimal weighting function to minimize the stochasticity between halos and dark matter. We find this optimal weighting function to match linear mass weighting at high masses, while at the low-mass end the weights approach a constant whose value depends on the low-mass cut in the halo mass function. This weighting further suppresses the stochasticity as compared to the previously explored mass weighting. Finally, we employ the halo model to derive the stochasticity matrix and the scale-dependent bias from an analytical perspective. It is remarkably successful in reproducing our numerical results and predicts that the stochasticity between halos and the dark matter can be reduced further when going to halo masses lower than we can resolve in current simulations.

Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory

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

Vecharynski, Eugene; Brabec, Jiri; Shao, Meiyue

We present two efficient iterative algorithms for solving the linear response eigen- value problem arising from the time dependent density functional theory. Although the matrix to be diagonalized is nonsymmetric, it has a special structure that can be exploited to save both memory and floating point operations. In particular, the nonsymmetric eigenvalue problem can be transformed into a product eigenvalue problem that is self-adjoint with respect to a K-inner product. This product eigenvalue problem can be solved efficiently by a modified Davidson algorithm and a modified locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm that make use of the K-innermore » product. The solution of the product eigenvalue problem yields one component of the eigenvector associated with the original eigenvalue problem. However, the other component of the eigenvector can be easily recovered in a postprocessing procedure. Therefore, the algorithms we present here are more efficient than existing algorithms that try to approximate both components of the eigenvectors simultaneously. The efficiency of the new algorithms is demonstrated by numerical examples.« less

An Unsteady Preconditioning Scheme Based on Convective-Upwind Split-Pressure (CUSP) Artificial Dissipation

DTIC Science & Technology

2014-01-07

this can have a disastrous effect on convergence rate. Even if steady state is obtained for low Mach number flows (after many iterations ), the results...rally lead do a diagonally dominant left-hand-side matrix, which causes stability problems for implicit Gauss - Seidel schemes. For this reason, matrix... convergence at the stagnation point. The iterations for each airfoil is also reported in Fig. 2. Without preconditioning, dramatic efficiency problems are seen

An experimental SMI adaptive antenna array simulator for weak interfering signals

NASA Technical Reports Server (NTRS)

Dilsavor, Ronald S.; Gupta, Inder J.

1991-01-01

An experimental sample matrix inversion (SMI) adaptive antenna array for suppressing weak interfering signals is described. The experimental adaptive array uses a modified SMI algorithm to increase the interference suppression. In the modified SMI algorithm, the sample covariance matrix is redefined to reduce the effect of thermal noise on the weights of an adaptive array. This is accomplished by subtracting a fraction of the smallest eigenvalue of the original covariance matrix from its diagonal entries. The test results obtained using the experimental system are compared with theoretical results. The two show a good agreement.

Harmonizing Automatic Test System Assets, Drivers, and Control Methodologies

DTIC Science & Technology

1999-07-18

ORGANIZATION PRINCIPAL AREAS OF INTEREST TO ATS NAME 1394 TA Firewire Trade Association Defining high speed bus protocol Active Group Accelerating ActiveX ...System Assets, Drivers, and Control Methodologies 17 JUL, 1999 component is a diagonal matrix containing scaling values such that when the three

Erratum to Dynamic stresses, Coulomb failure, and remote triggering and to Surface wave potential for triggering tectonic (nonvolcanic) tremor

USGS Publications Warehouse

Hill, David P.

2012-01-01

Hill (2008) and Hill (2010) contain two technical errors: (1) a missing factor of 2 for computed Love‐wave amplitudes, and (2) a sign error in the off‐diagonal elements in the Euler rotation matrix.

Neutrino quantum kinetic equations: The collision term

DOE PAGES

Blaschke, Daniel N.; Cirigliano, Vincenzo

2016-08-01

We derive the collision term relevant for neutrino quantum kinetic equations in the early universe and compact astrophysical objects, displaying its full matrix structure in both flavor and spin degrees of freedom. We include in our analysis neutrino-neutrino processes, scattering and annihilation with electrons and positrons, and neutrino scattering off nucleons (the latter in the low-density limit). After presenting the general structure of the collision terms, we take two instructive limiting cases. The one-flavor limit highlights the structure in helicity space and allows for a straightforward interpretation of the off-diagonal entries in terms of the product of scattering amplitudes ofmore » the two helicity states. As a result, the isotropic limit is relevant for studies of the early universe: in this case the terms involving spin coherence vanish and the collision term can be expressed in terms of two-dimensional integrals, suitable for computational implementation.« less

Maximal coherence and the resource theory of purity

NASA Astrophysics Data System (ADS)

Streltsov, Alexander; Kampermann, Hermann; Wölk, Sabine; Gessner, Manuel; Bruß, Dagmar

2018-05-01

The resource theory of quantum coherence studies the off-diagonal elements of a density matrix in a distinguished basis, whereas the resource theory of purity studies all deviations from the maximally mixed state. We establish a direct connection between the two resource theories, by identifying purity as the maximal coherence which is achievable by unitary operations. The states that saturate this maximum identify a universal family of maximally coherent mixed states. These states are optimal resources under maximally incoherent operations, and thus independent of the way coherence is quantified. For all distance-based coherence quantifiers the maximal coherence can be evaluated exactly, and is shown to coincide with the corresponding distance-based purity quantifier. We further show that purity bounds the maximal amount of entanglement and discord that can be generated by unitary operations, thus demonstrating that purity is the most elementary resource for quantum information processing.

Quantum entanglement in de Sitter space with a wall and the decoherence of bubble universes

NASA Astrophysics Data System (ADS)

Albrecht, Andreas; Kanno, Sugumi; Sasaki, Misao

2018-04-01

We study the effect of a bubble wall on the entanglement entropy of a free massive scalar field between two causally disconnected open charts in de Sitter space. We assume there is a delta-functional wall between the open charts. This can be thought of as a model of pair creation of bubble universes in de Sitter space. We first derive the Euclidean vacuum mode functions of the scalar field in the presence of the wall in the coordinates that respect the open charts. We then derive the Bogoliubov transformation between the Euclidean vacuum and the open chart vacua that makes the reduced density matrix diagonal. We find that larger walls lead to less entanglement. Our result may be regarded as evidence of decoherence of bubble universes from each other. We also note an interesting relationship between our results and discussions of the black hole firewall problem.

Chemistry-split techniques for viscous reactive blunt body flow computations

NASA Technical Reports Server (NTRS)

Li, C. P.

1987-01-01

The weak-coupling structure between the fluid and species equations has been exploited and resulted in three, closely related, time-iterative implicit techniques. While the primitive variables are solved in two separated groups and each by an Alternating Direction Implicit (ADI) factorization scheme, the rate-species Jacobian can be treated in either full or diagonal matrix form, or simply ignored. The latter two versions render the split technique to solving for species as scalar rather than vector variables. The solution is completed at the end of each iteration after determining temperature and pressure from the flow density, energy and species concentrations. Numerical experimentation has shown that the split scalar technique, using partial rate Jacobian, yields the best overall stability and consistency. Satisfactory viscous solutions were obtained for an ellipsoidal body of axis ratio 3:1 at Mach 35 and an angle of attack of 20 degrees.

Emergence of chiral spin liquids via quantum melting of noncoplanar magnetic orders

DOE PAGES

Hickey, Ciarán; Cincio, Lukasz; Papić, Zlatko; ...

2017-09-11

Quantum spin liquids (QSLs) are highly entangled states of quantum magnets which lie beyond the Landau paradigm of classifying phases of matter via broken symmetries. A physical route to arriving at QSLs is via frustration-induced quantum melting of ordered states such as valence bond crystals or magnetic orders. Using extensive exact diagonalization (ED) and density-matrix renormalization group (DMRG)we show studies of concrete S U ( 2 ) invariant spin models on honeycomb, triangular, and square lattices, that chiral spin liquids (CSLs) emerge as descendants of triple- Q spin crystals with tetrahedral magnetic order and a large scalar spin chirality. Suchmore » ordered-to-CSL melting transitions may yield lattice realizations of effective Chern-Simons-Higgs field theories. We provides a distinct unifying perspective on the emergence of CSLs and suggests that materials with certain noncoplanar magnetic orders might provide a good starting point to search for CSLs.« less

Solution to urn models of pairwise interaction with application to social, physical, and biological sciences

NASA Astrophysics Data System (ADS)

Pickering, William; Lim, Chjan

2017-07-01

We investigate a family of urn models that correspond to one-dimensional random walks with quadratic transition probabilities that have highly diverse applications. Well-known instances of these two-urn models are the Ehrenfest model of molecular diffusion, the voter model of social influence, and the Moran model of population genetics. We also provide a generating function method for diagonalizing the corresponding transition matrix that is valid if and only if the underlying mean density satisfies a linear differential equation and express the eigenvector components as terms of ordinary hypergeometric functions. The nature of the models lead to a natural extension to interaction between agents in a general network topology. We analyze the dynamics on uncorrelated heterogeneous degree sequence networks and relate the convergence times to the moments of the degree sequences for various pairwise interaction mechanisms.

Emergence of chiral spin liquids via quantum melting of noncoplanar magnetic orders

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

Hickey, Ciarán; Cincio, Lukasz; Papić, Zlatko

Quantum spin liquids (QSLs) are highly entangled states of quantum magnets which lie beyond the Landau paradigm of classifying phases of matter via broken symmetries. A physical route to arriving at QSLs is via frustration-induced quantum melting of ordered states such as valence bond crystals or magnetic orders. Using extensive exact diagonalization (ED) and density-matrix renormalization group (DMRG)we show studies of concrete S U ( 2 ) invariant spin models on honeycomb, triangular, and square lattices, that chiral spin liquids (CSLs) emerge as descendants of triple- Q spin crystals with tetrahedral magnetic order and a large scalar spin chirality. Suchmore » ordered-to-CSL melting transitions may yield lattice realizations of effective Chern-Simons-Higgs field theories. We provides a distinct unifying perspective on the emergence of CSLs and suggests that materials with certain noncoplanar magnetic orders might provide a good starting point to search for CSLs.« less

Nuclear quantum shape-phase transitions in odd-mass systems

NASA Astrophysics Data System (ADS)

Quan, S.; Li, Z. P.; Vretenar, D.; Meng, J.

2018-03-01

Microscopic signatures of nuclear ground-state shape-phase transitions in odd-mass Eu isotopes are explored starting from excitation spectra and collective wave functions obtained by diagonalization of a core-quasiparticle coupling Hamiltonian based on energy density functionals. As functions of the physical control parameter—the number of nucleons—theoretical low-energy spectra, two-neutron separation energies, charge isotope shifts, spectroscopic quadrupole moments, and E 2 reduced transition matrix elements accurately reproduce available data and exhibit more-pronounced discontinuities at neutron number N =90 compared with the adjacent even-even Sm and Gd isotopes. The enhancement of the first-order quantum phase transition in odd-mass systems can be attributed to a shape polarization effect of the unpaired proton which, at the critical neutron number, starts predominantly coupling to Gd core nuclei that are characterized by larger quadrupole deformation and weaker proton pairing correlations compared with the corresponding Sm isotopes.

Strategies for vectorizing the sparse matrix vector product on the CRAY XMP, CRAY 2, and CYBER 205

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Partridge, Harry

1987-01-01

Large, randomly sparse matrix vector products are important in a number of applications in computational chemistry, such as matrix diagonalization and the solution of simultaneous equations. Vectorization of this process is considered for the CRAY XMP, CRAY 2, and CYBER 205, using a matrix of dimension of 20,000 with from 1 percent to 6 percent nonzeros. Efficient scatter/gather capabilities add coding flexibility and yield significant improvements in performance. For the CYBER 205, it is shown that minor changes in the IO can reduce the CPU time by a factor of 50. Similar changes in the CRAY codes make a far smaller improvement.

Non-LTE radiative transfer with lambda-acceleration - Convergence properties using exact full and diagonal lambda-operators

NASA Technical Reports Server (NTRS)

Macfarlane, J. J.

1992-01-01

We investigate the convergence properties of Lambda-acceleration methods for non-LTE radiative transfer problems in planar and spherical geometry. Matrix elements of the 'exact' A-operator are used to accelerate convergence to a solution in which both the radiative transfer and atomic rate equations are simultaneously satisfied. Convergence properties of two-level and multilevel atomic systems are investigated for methods using: (1) the complete Lambda-operator, and (2) the diagonal of the Lambda-operator. We find that the convergence properties for the method utilizing the complete Lambda-operator are significantly better than those of the diagonal Lambda-operator method, often reducing the number of iterations needed for convergence by a factor of between two and seven. However, the overall computational time required for large scale calculations - that is, those with many atomic levels and spatial zones - is typically a factor of a few larger for the complete Lambda-operator method, suggesting that the approach should be best applied to problems in which convergence is especially difficult.

Polar and singular value decomposition of 3×3 magic squares

NASA Astrophysics Data System (ADS)

Trenkler, Götz; Schmidt, Karsten; Trenkler, Dietrich

2013-07-01

In this note, we find polar as well as singular value decompositions of a 3×3 magic square, i.e. a 3×3 matrix M with real elements where each row, column and diagonal adds up to the magic sum s of the magic square.

Derivation of a formula for the resonance integral for a nonorthogonal basis set

PubMed Central

Yim, Yung-Chang; Eyring, Henry

1981-01-01

In a self-consistent field calculation, a formula for the off-diagonal matrix elements of the core Hamiltonian is derived for a nonorthogonal basis set by a polyatomic approach. A set of parameters is then introduced for the repulsion integral formula of Mataga-Nishimoto to fit the experimental data. The matrix elements computed for the nonorthogonal basis set in the π-electron approximation are transformed to those for an orthogonal basis set by the Löwdin symmetrical orthogonalization. PMID:16593009

Effect of the magnetic field on the nonlinear optical rectification and second and third harmonic generation in double δ-doped GaAs quantum wells

NASA Astrophysics Data System (ADS)

Martínez-Orozco, J. C.; Rojas-Briseño, J. G.; Rodríguez-Magdaleno, K. A.; Rodríguez-Vargas, I.; Mora-Ramos, M. E.; Restrepo, R. L.; Ungan, F.; Kasapoglu, E.; Duque, C. A.

2017-11-01

In this paper we are reporting the computation for the Nonlinear Optical Rectification (NOR) and the Second and Third Harmonic Generation (SHG and THG) related with electronic states of asymmetric double Si-δ-doped quantum well in a GaAs matrix when this is subjected to an in-plane (x-oriented) constant magnetic field effect. The work is performed in the effective mass and parabolic band approximations in order to compute the electronic structure for the system by a diagonalization procedure. The expressions for the nonlinear optical susceptibilities, χ0(2), χ2ω(2), and χ3ω(3), are those arising from the compact matrix density formulation and stand for the NOR, SHG, and THG, respectively. This asymmetric double δ-doped quantum well potential profile actually exhibits nonzero NOR, SHG, and THG responses which can be easily controlled by the in-plane (x-direction) externally applied magnetic field. In particular we find that for the chosen configuration the harmonic generation is in the far-infrared/THz region, thus and becoming suitable building blocks for photodetectors in this range of the electromagnetic spectra.

Condition Number Estimation of Preconditioned Matrices

PubMed Central

Kushida, Noriyuki

2015-01-01

The present paper introduces a condition number estimation method for preconditioned matrices. The newly developed method provides reasonable results, while the conventional method which is based on the Lanczos connection gives meaningless results. The Lanczos connection based method provides the condition numbers of coefficient matrices of systems of linear equations with information obtained through the preconditioned conjugate gradient method. Estimating the condition number of preconditioned matrices is sometimes important when describing the effectiveness of new preconditionerers or selecting adequate preconditioners. Operating a preconditioner on a coefficient matrix is the simplest method of estimation. However, this is not possible for large-scale computing, especially if computation is performed on distributed memory parallel computers. This is because, the preconditioned matrices become dense, even if the original matrices are sparse. Although the Lanczos connection method can be used to calculate the condition number of preconditioned matrices, it is not considered to be applicable to large-scale problems because of its weakness with respect to numerical errors. Therefore, we have developed a robust and parallelizable method based on Hager’s method. The feasibility studies are curried out for the diagonal scaling preconditioner and the SSOR preconditioner with a diagonal matrix, a tri-daigonal matrix and Pei’s matrix. As a result, the Lanczos connection method contains around 10% error in the results even with a simple problem. On the other hand, the new method contains negligible errors. In addition, the newly developed method returns reasonable solutions when the Lanczos connection method fails with Pei’s matrix, and matrices generated with the finite element method. PMID:25816331

Efficiency analysis of numerical integrations for finite element substructure in real-time hybrid simulation

NASA Astrophysics Data System (ADS)

Wang, Jinting; Lu, Liqiao; Zhu, Fei

2018-01-01

Finite element (FE) is a powerful tool and has been applied by investigators to real-time hybrid simulations (RTHSs). This study focuses on the computational efficiency, including the computational time and accuracy, of numerical integrations in solving FE numerical substructure in RTHSs. First, sparse matrix storage schemes are adopted to decrease the computational time of FE numerical substructure. In this way, the task execution time (TET) decreases such that the scale of the numerical substructure model increases. Subsequently, several commonly used explicit numerical integration algorithms, including the central difference method (CDM), the Newmark explicit method, the Chang method and the Gui-λ method, are comprehensively compared to evaluate their computational time in solving FE numerical substructure. CDM is better than the other explicit integration algorithms when the damping matrix is diagonal, while the Gui-λ (λ = 4) method is advantageous when the damping matrix is non-diagonal. Finally, the effect of time delay on the computational accuracy of RTHSs is investigated by simulating structure-foundation systems. Simulation results show that the influences of time delay on the displacement response become obvious with the mass ratio increasing, and delay compensation methods may reduce the relative error of the displacement peak value to less than 5% even under the large time-step and large time delay.

Optimum modulation and demodulation matrices for solar polarimetry.

PubMed

del Toro Iniesta, J C; Collados, M

2000-04-01

Both temporal and/or spatial modulation are mandatory in current solar polarimetry [Appl. Opt. 24, 3893 (1985); 26, 3838 (1987)]. The modulating and demodulating processes are mathematically described by matrices O and D, respectively, on whose structure the accuracy of Stokes parameter measurements depend. We demonstrate, based on the definition of polarimetric efficiency [Instituto de Astrofísica de Canarias Internal Report (1994); ASP Conf. Ser. 184, 3 (1999)], that the maximum efficiencies of an ideal polarimeter are unity for Stokes I and for (Q(2) + U(2) + V(2))(1/2) and that this occurs if and only if O(T)O is diagonal; given a general (possibly nonideal) modulation matrix O, the optimum demodulation matrix turns out to be D = (O(T)O)(-1)O(T); and the maximum efficiencies in the nonideal case are given by the rms value of the column elements of matrix O and are reached by modulation matrices such that O(T)O is diagonal. From these analytical results we distill two recipes useful in the practical design of polarimeters. Their usefulness is illustrated by discussing cases of currently available solar polarimeters. Although specifically devoted to solar polarimetry, the results here may be applied in practically all other branches of science for which polarimetric measurements are needed.

Equivalence principle for quantum systems: dephasing and phase shift of free-falling particles

NASA Astrophysics Data System (ADS)

Anastopoulos, C.; Hu, B. L.

2018-02-01

We ask the question of how the (weak) equivalence principle established in classical gravitational physics should be reformulated and interpreted for massive quantum objects that may also have internal degrees of freedom (dof). This inquiry is necessary because even elementary concepts like a classical trajectory are not well defined in quantum physics—trajectories originating from quantum histories become viable entities only under stringent decoherence conditions. From this investigation we posit two logically and operationally distinct statements of the equivalence principle for quantum systems. Version A: the probability distribution of position for a free-falling particle is the same as the probability distribution of a free particle, modulo a mass-independent shift of its mean. Version B: any two particles with the same velocity wave-function behave identically in free fall, irrespective of their masses. Both statements apply to all quantum states, including those without a classical correspondence, and also for composite particles with quantum internal dof. We also investigate the consequences of the interaction between internal and external dof induced by free fall. For a class of initial states, we find dephasing occurs for the translational dof, namely, the suppression of the off-diagonal terms of the density matrix, in the position basis. We also find a gravitational phase shift in the reduced density matrix of the internal dof that does not depend on the particle’s mass. For classical states, the phase shift has a natural classical interpretation in terms of gravitational red-shift and special relativistic time-dilation.

On the formulation of a minimal uncertainty model for robust control with structured uncertainty

NASA Technical Reports Server (NTRS)

Belcastro, Christine M.; Chang, B.-C.; Fischl, Robert

1991-01-01

In the design and analysis of robust control systems for uncertain plants, representing the system transfer matrix in the form of what has come to be termed an M-delta model has become widely accepted and applied in the robust control literature. The M represents a transfer function matrix M(s) of the nominal closed loop system, and the delta represents an uncertainty matrix acting on M(s). The nominal closed loop system M(s) results from closing the feedback control system, K(s), around a nominal plant interconnection structure P(s). The uncertainty can arise from various sources, such as structured uncertainty from parameter variations or multiple unsaturated uncertainties from unmodeled dynamics and other neglected phenomena. In general, delta is a block diagonal matrix, but for real parameter variations delta is a diagonal matrix of real elements. Conceptually, the M-delta structure can always be formed for any linear interconnection of inputs, outputs, transfer functions, parameter variations, and perturbations. However, very little of the currently available literature addresses computational methods for obtaining this structure, and none of this literature addresses a general methodology for obtaining a minimal M-delta model for a wide class of uncertainty, where the term minimal refers to the dimension of the delta matrix. Since having a minimally dimensioned delta matrix would improve the efficiency of structured singular value (or multivariable stability margin) computations, a method of obtaining a minimal M-delta would be useful. Hence, a method of obtaining the interconnection system P(s) is required. A generalized procedure for obtaining a minimal P-delta structure for systems with real parameter variations is presented. Using this model, the minimal M-delta model can then be easily obtained by closing the feedback loop. The procedure involves representing the system in a cascade-form state-space realization, determining the minimal uncertainty matrix, delta, and constructing the state-space representation of P(s). Three examples are presented to illustrate the procedure.

Emergency Entry with One Control Torque: Non-Axisymmetric Diagonal Inertia Matrix

NASA Technical Reports Server (NTRS)

Llama, Eduardo Garcia

2011-01-01

In another work, a method was presented, primarily conceived as an emergency backup system, that addressed the problem of a space capsule that needed to execute a safe atmospheric entry from an arbitrary initial attitude and angular rate in the absence of nominal control capability. The proposed concept permits the arrest of a tumbling motion, orientation to the heat shield forward position and the attainment of a ballistic roll rate of a rigid spacecraft with the use of control in one axis only. To show the feasibility of such concept, the technique of single input single output (SISO) feedback linearization using the Lie derivative method was employed and the problem was solved for different number of jets and for different configurations of the inertia matrix: the axisymmetric inertia matrix (I(sub xx) > I(sub yy) = I(sub zz)), a partially complete inertia matrix with I(sub xx) > I(sub yy) > I(sub zz), I(sub xz) not = 0 and a realistic complete inertia matrix with I(sub xx) > I(sub yy) > I)sub zz), I(sub ij) not= 0. The closed loop stability of the proposed non-linear control on the total angle of attack, Theta, was analyzed through the zero dynamics of the internal dynamics for the case where the inertia matrix is axisymmetric (I(sub xx) > I(sub yy) = I(sub zz)). This note focuses on the problem of the diagonal non-axisymmetric inertia matrix (I(sub xx) > I(sub yy) > I(sub zz)), which is half way between the axisymmetric and the partially complete inertia matrices. In this note, the control law for this type of inertia matrix will be determined and its closed-loop stability will be analyzed using the same methods that were used in the other work. In particular, it will be proven that the control system is stable in closed-loop when the actuators only provide a roll torque.

Bayesian source term determination with unknown covariance of measurements

NASA Astrophysics Data System (ADS)

Belal, Alkomiet; Tichý, Ondřej; Šmídl, Václav

2017-04-01

Determination of a source term of release of a hazardous material into the atmosphere is a very important task for emergency response. We are concerned with the problem of estimation of the source term in the conventional linear inverse problem, y = Mx, where the relationship between the vector of observations y is described using the source-receptor-sensitivity (SRS) matrix M and the unknown source term x. Since the system is typically ill-conditioned, the problem is recast as an optimization problem minR,B(y - Mx)TR-1(y - Mx) + xTB-1x. The first term minimizes the error of the measurements with covariance matrix R, and the second term is a regularization of the source term. There are different types of regularization arising for different choices of matrices R and B, for example, Tikhonov regularization assumes covariance matrix B as the identity matrix multiplied by scalar parameter. In this contribution, we adopt a Bayesian approach to make inference on the unknown source term x as well as unknown R and B. We assume prior on x to be a Gaussian with zero mean and unknown diagonal covariance matrix B. The covariance matrix of the likelihood R is also unknown. We consider two potential choices of the structure of the matrix R. First is the diagonal matrix and the second is a locally correlated structure using information on topology of the measuring network. Since the inference of the model is intractable, iterative variational Bayes algorithm is used for simultaneous estimation of all model parameters. The practical usefulness of our contribution is demonstrated on an application of the resulting algorithm to real data from the European Tracer Experiment (ETEX). This research is supported by EEA/Norwegian Financial Mechanism under project MSMT-28477/2014 Source-Term Determination of Radionuclide Releases by Inverse Atmospheric Dispersion Modelling (STRADI).

Exploring two-dimensional electron gases with two-dimensional Fourier transform spectroscopy

DOE PAGES

Paul, J.; Dey, P.; Tokumoto, T.; ...

2014-10-07

The dephasing of excitons in a modulation doped single quantum well was carefully measured using time integrated four-wave mixing (FWM) and two-dimensional Fourier transform (2DFT) spectroscopy. These are the first 2DFT measurements performed on a modulation doped single quantum well. The inhomogeneous and homogeneous excitonic line widths were obtained from the diagonal and cross-diagonal profiles of the 2DFT spectra. The laser excitation density and temperature were varied and 2DFT spectra were collected. A very rapid increase of the dephasing decay, and as a result, an increase in the cross-diagonal 2DFT linewidths with temperature was observed. Furthermore, the lineshapes of themore » 2DFT spectra suggest the presence of excitation induced dephasing and excitation induced shift.« less

Wigner crystalline edges in ν<~1 quantum dots

NASA Astrophysics Data System (ADS)

Goldmann, Eyal; Renn, Scot R.

1999-12-01

We investigate the edge reconstruction phenomenon believed to occur in quantum dots in the quantum Hall regime when the filling fraction is ν<~1. Our approach involves the examination of large dots (<= 40 electrons) using a partial diagonalization technique in which the occupancies of the deep interior orbitals are frozen. To interpret the results of this calculation, we evaluate the overlap between the diagonalized ground state and a set of trial wave functions which we call projected necklace (PN) states. A PN state is simply the angular momentum projection of a maximum density droplet surrounded by a ring of localized electrons. Our calculations reveal that PN states have up to 99% overlap with the diagonalized ground states, and are lower in energy than the states identified in Chamon and Wen's study of the edge reconstruction.

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

Sun, Ke-Wei; Division of Materials Science, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798; Fujihashi, Yuta

A master equation approach based on an optimized polaron transformation is adopted for dynamics simulation with simultaneous diagonal and off-diagonal spin-boson coupling. Two types of bath spectral density functions are considered, the Ohmic and the sub-Ohmic. The off-diagonal coupling leads asymptotically to a thermal equilibrium with a nonzero population difference P{sub z}(t → ∞) ≠ 0, which implies localization of the system, and it also plays a role in restraining coherent dynamics for the sub-Ohmic case. Since the new method can extend to the stronger coupling regime, we can investigate the coherent-incoherent transition in the sub-Ohmic environment. Relevant phase diagramsmore » are obtained for different temperatures. It is found that the sub-Ohmic environment allows coherent dynamics at a higher temperature than the Ohmic environment.« less

The massive soft anomalous dimension matrix at two loops

NASA Astrophysics Data System (ADS)

Mitov, Alexander; Sterman, George; Sung, Ilmo

2009-05-01

We study two-loop anomalous dimension matrices in QCD and related gauge theories for products of Wilson lines coupled at a point. We verify by an analysis in Euclidean space that the contributions to these matrices from diagrams that link three massive Wilson lines do not vanish in general. We show, however, that for two-to-two processes the two-loop anomalous dimension matrix is diagonal in the same color-exchange basis as the one-loop matrix for arbitrary masses at absolute threshold and for scattering at 90 degrees in the center of mass. This result is important for applications of threshold resummation in heavy quark production.

An attempt to determine the effect of increase of observation correlations on detectability and identifiability of a single gross error

NASA Astrophysics Data System (ADS)

Prószyński, Witold; Kwaśniak, Mieczysław

2016-12-01

The paper presents the results of investigating the effect of increase of observation correlations on detectability and identifiability of a single gross error, the outlier test sensitivity and also the response-based measures of internal reliability of networks. To reduce in a research a practically incomputable number of possible test options when considering all the non-diagonal elements of the correlation matrix as variables, its simplest representation was used being a matrix with all non-diagonal elements of equal values, termed uniform correlation. By raising the common correlation value incrementally, a sequence of matrix configurations could be obtained corresponding to the increasing level of observation correlations. For each of the measures characterizing the above mentioned features of network reliability the effect is presented in a diagram form as a function of the increasing level of observation correlations. The influence of observation correlations on sensitivity of the w-test for correlated observations (Förstner 1983, Teunissen 2006) is investigated in comparison with the original Baarda's w-test designated for uncorrelated observations, to determine the character of expected sensitivity degradation of the latter when used for correlated observations. The correlation effects obtained for different reliability measures exhibit mutual consistency in a satisfactory extent. As a by-product of the analyses, a simple formula valid for any arbitrary correlation matrix is proposed for transforming the Baarda's w-test statistics into the w-test statistics for correlated observations.

Real-time decay of a highly excited charge carrier in the one-dimensional Holstein model

NASA Astrophysics Data System (ADS)

Dorfner, F.; Vidmar, L.; Brockt, C.; Jeckelmann, E.; Heidrich-Meisner, F.

2015-03-01

We study the real-time dynamics of a highly excited charge carrier coupled to quantum phonons via a Holstein-type electron-phonon coupling. This is a prototypical example for the nonequilibrium dynamics in an interacting many-body system where excess energy is transferred from electronic to phononic degrees of freedom. We use diagonalization in a limited functional space (LFS) to study the nonequilibrium dynamics on a finite one-dimensional chain. This method agrees with exact diagonalization and the time-evolving block-decimation method, in both the relaxation regime and the long-time stationary state, and among these three methods it is the most efficient and versatile one for this problem. We perform a comprehensive analysis of the time evolution by calculating the electron, phonon and electron-phonon coupling energies, and the electronic momentum distribution function. The numerical results are compared to analytical solutions for short times, for a small hopping amplitude and for a weak electron-phonon coupling. In the latter case, the relaxation dynamics obtained from the Boltzmann equation agrees very well with the LFS data. We also study the time dependence of the eigenstates of the single-site reduced density matrix, which defines the so-called optimal phonon modes. We discuss their structure in nonequilibrium and the distribution of their weights. Our analysis shows that the structure of optimal phonon modes contains very useful information for the interpretation of the numerical data.

Error due to unresolved scales in estimation problems for atmospheric data assimilation

NASA Astrophysics Data System (ADS)

Janjic, Tijana

The error arising due to unresolved scales in data assimilation procedures is examined. The problem of estimating the projection of the state of a passive scalar undergoing advection at a sequence of times is considered. The projection belongs to a finite- dimensional function space and is defined on the continuum. Using the continuum projection of the state of a passive scalar, a mathematical definition is obtained for the error arising due to the presence, in the continuum system, of scales unresolved by the discrete dynamical model. This error affects the estimation procedure through point observations that include the unresolved scales. In this work, two approximate methods for taking into account the error due to unresolved scales and the resulting correlations are developed and employed in the estimation procedure. The resulting formulas resemble the Schmidt-Kalman filter and the usual discrete Kalman filter, respectively. For this reason, the newly developed filters are called the Schmidt-Kalman filter and the traditional filter. In order to test the assimilation methods, a two- dimensional advection model with nonstationary spectrum was developed for passive scalar transport in the atmosphere. An analytical solution on the sphere was found depicting the model dynamics evolution. Using this analytical solution the model error is avoided, and the error due to unresolved scales is the only error left in the estimation problem. It is demonstrated that the traditional and the Schmidt- Kalman filter work well provided the exact covariance function of the unresolved scales is known. However, this requirement is not satisfied in practice, and the covariance function must be modeled. The Schmidt-Kalman filter cannot be computed in practice without further approximations. Therefore, the traditional filter is better suited for practical use. Also, the traditional filter does not require modeling of the full covariance function of the unresolved scales, but only modeling of the covariance matrix obtained by evaluating the covariance function at the observation points. We first assumed that this covariance matrix is stationary and that the unresolved scales are not correlated between the observation points, i.e., the matrix is diagonal, and that the values along the diagonal are constant. Tests with these assumptions were unsuccessful, indicating that a more sophisticated model of the covariance is needed for assimilation of data with nonstationary spectrum. A new method for modeling the covariance matrix based on an extended set of modeling assumptions is proposed. First, it is assumed that the covariance matrix is diagonal, that is, that the unresolved scales are not correlated between the observation points. It is postulated that the values on the diagonal depend on a wavenumber that is characteristic for the unresolved part of the spectrum. It is further postulated that this characteristic wavenumber can be diagnosed from the observations and from the estimate of the projection of the state that is being estimated. It is demonstrated that the new method successfully overcomes previously encountered difficulties.

Golden Matrix Families

ERIC Educational Resources Information Center

Fontaine, Anne; Hurley, Susan

2011-01-01

This student research project explores the properties of a family of matrices of zeros and ones that arises from the study of the diagonal lengths in a regular polygon. There is one family for each n greater than 2. A series of exercises guides the student to discover the eigenvalues and eigenvectors of the matrices, which leads in turn to…

Matrix-product-state method with local basis optimization for nonequilibrium electron-phonon systems

NASA Astrophysics Data System (ADS)

Heidrich-Meisner, Fabian; Brockt, Christoph; Dorfner, Florian; Vidmar, Lev; Jeckelmann, Eric

We present a method for simulating the time evolution of quasi-one-dimensional correlated systems with strongly fluctuating bosonic degrees of freedom (e.g., phonons) using matrix product states. For this purpose we combine the time-evolving block decimation (TEBD) algorithm with a local basis optimization (LBO) approach. We discuss the performance of our approach in comparison to TEBD with a bare boson basis, exact diagonalization, and diagonalization in a limited functional space. TEBD with LBO can reduce the computational cost by orders of magnitude when boson fluctuations are large and thus it allows one to investigate problems that are out of reach of other approaches. First, we test our method on the non-equilibrium dynamics of a Holstein polaron and show that it allows us to study the regime of strong electron-phonon coupling. Second, the method is applied to the scattering of an electronic wave packet off a region with electron-phonon coupling. Our study reveals a rich physics including transient self-trapping and dissipation. Supported by Deutsche Forschungsgemeinschaft (DFG) via FOR 1807.

Reflection K-matrices for a nineteen vertex model with Uq [ osp (2 | 2) (2) ] symmetry

NASA Astrophysics Data System (ADS)

Vieira, R. S.; Lima Santos, A.

2017-09-01

We derive the solutions of the boundary Yang-Baxter equation associated with a supersymmetric nineteen vertex model constructed from the three-dimensional representation of the twisted quantum affine Lie superalgebra Uq [ osp (2 | 2) (2) ]. We found three classes of solutions. The type I solution is characterized by three boundary free-parameters and all elements of the corresponding reflection K-matrix are different from zero. In the type II solution, the reflection K-matrix is even (every element of the K-matrix with an odd parity is null) and it has only one boundary free-parameter. Finally, the type III solution corresponds to a diagonal reflection K-matrix with two boundary free-parameters.

Tuning maps for setpoint changes and load disturbance upsets in a three capacity process under multivariable control

NASA Technical Reports Server (NTRS)

Litt, Jonathan S.; Smith, Ira C.

1991-01-01

Tuning maps are an aid in the controller tuning process because they provide a convenient way for the plant operator to determine the consequences of adjusting different controller parameters. In this application the maps provide a graphical representation of the effect of varying the gains in the state feedback matrix on startup and load disturbance transients for a three capacity process. Nominally, the three tank system, represented in diagonal form, has a Proportional-Integral control on each loop. Cross coupling is then introduced between the loops by using non-zero off-diagonal proportional parameters. Changes in transient behavior due to setpoint and load changes are examined by varying the gains of the cross coupling terms.

LSMS

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

Eisenbach, Markus; Li, Ying Wai; Liu, Xianglin

2017-12-01

LSMS is a first principles, Density Functional theory based, electronic structure code targeted mainly at materials applications. LSMS calculates the local spin density approximation to the diagonal part of the electron Green's function. The electron/spin density and energy are easily determined once the Green's function is known. Linear scaling with system size is achieved in the LSMS by using several unique properties of the real space multiple scattering approach to the Green's function.

Atypicality of Most Few-Body Observables

NASA Astrophysics Data System (ADS)

Hamazaki, Ryusuke; Ueda, Masahito

2018-02-01

The eigenstate thermalization hypothesis (ETH), which dictates that all diagonal matrix elements within a small energy shell be almost equal, is a major candidate to explain thermalization in isolated quantum systems. According to the typicality argument, the maximum variations of such matrix elements should decrease exponentially with increasing the size of the system, which implies the ETH. We show, however, that the typicality argument does not apply to most few-body observables for few-body Hamiltonians when the width of the energy shell decreases at most polynomially with increasing the size of the system.

Massively parallel sparse matrix function calculations with NTPoly

NASA Astrophysics Data System (ADS)

Dawson, William; Nakajima, Takahito

2018-04-01

We present NTPoly, a massively parallel library for computing the functions of sparse, symmetric matrices. The theory of matrix functions is a well developed framework with a wide range of applications including differential equations, graph theory, and electronic structure calculations. One particularly important application area is diagonalization free methods in quantum chemistry. When the input and output of the matrix function are sparse, methods based on polynomial expansions can be used to compute matrix functions in linear time. We present a library based on these methods that can compute a variety of matrix functions. Distributed memory parallelization is based on a communication avoiding sparse matrix multiplication algorithm. OpenMP task parallellization is utilized to implement hybrid parallelization. We describe NTPoly's interface and show how it can be integrated with programs written in many different programming languages. We demonstrate the merits of NTPoly by performing large scale calculations on the K computer.

Toric Calabi-Yau threefolds as quantum integrable systems. R-matrix and RTT relations

NASA Astrophysics Data System (ADS)

Awata, Hidetoshi; Kanno, Hiroaki; Mironov, Andrei; Morozov, Alexei; Morozov, Andrey; Ohkubo, Yusuke; Zenkevich, Yegor

2016-10-01

R-matrix is explicitly constructed for simplest representations of the Ding-Iohara-Miki algebra. Calculation is straightforward and significantly simpler than the one through the universal R-matrix used for a similar calculation in the Yangian case by A. Smirnov but less general. We investigate the interplay between the R-matrix structure and the structure of DIM algebra intertwiners, i.e. of refined topological vertices and show that the R-matrix is diagonalized by the action of the spectral duality belonging to the SL(2, ℤ) group of DIM algebra automorphisms. We also construct the T-operators satisfying the RTT relations with the R-matrix from refined amplitudes on resolved conifold. We thus show that topological string theories on the toric Calabi-Yau threefolds can be naturally interpreted as lattice integrable models. Integrals of motion for these systems are related to q-deformation of the reflection matrices of the Liouville/Toda theories.

Error Analysis of Deep Sequencing of Phage Libraries: Peptides Censored in Sequencing

PubMed Central

Matochko, Wadim L.; Derda, Ratmir

2013-01-01

Next-generation sequencing techniques empower selection of ligands from phage-display libraries because they can detect low abundant clones and quantify changes in the copy numbers of clones without excessive selection rounds. Identification of errors in deep sequencing data is the most critical step in this process because these techniques have error rates >1%. Mechanisms that yield errors in Illumina and other techniques have been proposed, but no reports to date describe error analysis in phage libraries. Our paper focuses on error analysis of 7-mer peptide libraries sequenced by Illumina method. Low theoretical complexity of this phage library, as compared to complexity of long genetic reads and genomes, allowed us to describe this library using convenient linear vector and operator framework. We describe a phage library as N × 1 frequency vector n = ||ni||, where ni is the copy number of the ith sequence and N is the theoretical diversity, that is, the total number of all possible sequences. Any manipulation to the library is an operator acting on n. Selection, amplification, or sequencing could be described as a product of a N × N matrix and a stochastic sampling operator (S a). The latter is a random diagonal matrix that describes sampling of a library. In this paper, we focus on the properties of S a and use them to define the sequencing operator (S e q). Sequencing without any bias and errors is S e q = S a IN, where IN is a N × N unity matrix. Any bias in sequencing changes IN to a nonunity matrix. We identified a diagonal censorship matrix (C E N), which describes elimination or statistically significant downsampling, of specific reads during the sequencing process. PMID:24416071

Hybrid preconditioning for iterative diagonalization of ill-conditioned generalized eigenvalue problems in electronic structure calculations

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

Cai, Yunfeng, E-mail: yfcai@math.pku.edu.cn; Department of Computer Science, University of California, Davis 95616; Bai, Zhaojun, E-mail: bai@cs.ucdavis.edu

2013-12-15

The iterative diagonalization of a sequence of large ill-conditioned generalized eigenvalue problems is a computational bottleneck in quantum mechanical methods employing a nonorthogonal basis for ab initio electronic structure calculations. We propose a hybrid preconditioning scheme to effectively combine global and locally accelerated preconditioners for rapid iterative diagonalization of such eigenvalue problems. In partition-of-unity finite-element (PUFE) pseudopotential density-functional calculations, employing a nonorthogonal basis, we show that the hybrid preconditioned block steepest descent method is a cost-effective eigensolver, outperforming current state-of-the-art global preconditioning schemes, and comparably efficient for the ill-conditioned generalized eigenvalue problems produced by PUFE as the locally optimal blockmore » preconditioned conjugate-gradient method for the well-conditioned standard eigenvalue problems produced by planewave methods.« less

Evolution of the entanglement of the N00N-type of states in a coupled two cavity system via an adiabatic approximation

NASA Astrophysics Data System (ADS)

Chakrabarti, R.; Sreekumari, G.; Yogesh, V.

2018-06-01

We study a system of two cavities each encapsulating a qubit and an oscillator degrees of freedom. An ultrastrong interaction between the qubit and the oscillator is assumed, and the photons are allowed to hop between the cavities. A partition of the time scale between the fast-moving oscillator and the slow moving qubit allows us to set up an adiabatic approximation procedure where we employ the delocalized degrees of freedom to diagonalize the Hamiltonian. The time evolution of the N00N-type initial states now furnishes, for instance, the reduced density matrix of a bipartite system of two qubits. For a macroscopic size of the N00N component of the initial state the sudden death of the entanglement between the qubits and its continued null value are prominently manifest as the information percolates to the qubits after long intervals. For the low photon numbers of the initial states the dynamics produces almost maximally entangled two-qubit states, which by utilizing the Hilbert–Schmidt distance between the density matrices, are observed to be nearly pure generalized Bell states.

Slowest kinetic modes revealed by metabasin renormalization

NASA Astrophysics Data System (ADS)

Okushima, Teruaki; Niiyama, Tomoaki; Ikeda, Kensuke S.; Shimizu, Yasushi

2018-02-01

Understanding the slowest relaxations of complex systems, such as relaxation of glass-forming materials, diffusion in nanoclusters, and folding of biomolecules, is important for physics, chemistry, and biology. For a kinetic system, the relaxation modes are determined by diagonalizing its transition rate matrix. However, for realistic systems of interest, numerical diagonalization, as well as extracting physical understanding from the diagonalization results, is difficult due to the high dimensionality. Here, we develop an alternative and generally applicable method of extracting the long-time scale relaxation dynamics by combining the metabasin analysis of Okushima et al. [Phys. Rev. E 80, 036112 (2009), 10.1103/PhysRevE.80.036112] and a Jacobi method. We test the method on an illustrative model of a four-funnel model, for which we obtain a renormalized kinematic equation of much lower dimension sufficient for determining slow relaxation modes precisely. The method is successfully applied to the vacancy transport problem in ionic nanoparticles [Niiyama et al., Chem. Phys. Lett. 654, 52 (2016), 10.1016/j.cplett.2016.04.088], allowing a clear physical interpretation that the final relaxation consists of two successive, characteristic processes.

A fast direct method for block triangular Toeplitz-like with tri-diagonal block systems from time-fractional partial differential equations

NASA Astrophysics Data System (ADS)

Ke, Rihuan; Ng, Michael K.; Sun, Hai-Wei

2015-12-01

In this paper, we study the block lower triangular Toeplitz-like with tri-diagonal blocks system which arises from the time-fractional partial differential equation. Existing fast numerical solver (e.g., fast approximate inversion method) cannot handle such linear system as the main diagonal blocks are different. The main contribution of this paper is to propose a fast direct method for solving this linear system, and to illustrate that the proposed method is much faster than the classical block forward substitution method for solving this linear system. Our idea is based on the divide-and-conquer strategy and together with the fast Fourier transforms for calculating Toeplitz matrix-vector multiplication. The complexity needs O (MNlog2 ⁡ M) arithmetic operations, where M is the number of blocks (the number of time steps) in the system and N is the size (number of spatial grid points) of each block. Numerical examples from the finite difference discretization of time-fractional partial differential equations are also given to demonstrate the efficiency of the proposed method.

Methods for Scaling to Doubly Stochastic Form,

DTIC Science & Technology

1981-06-26

Frobenius -Konig Theorem (MARCUS and MINC [1964],p 97) A nonnegative n xn matrix without support contains an s x t zero subma- trix where: s +t =n + -3...that YA(k) has row sums 1. Then normalize the columns by a diagonal similarity transform defined as follows: Let x = (zx , • z,,) be a left Perron vector

Using Least Squares for Error Propagation

ERIC Educational Resources Information Center

Tellinghuisen, Joel

2015-01-01

The method of least-squares (LS) has a built-in procedure for estimating the standard errors (SEs) of the adjustable parameters in the fit model: They are the square roots of the diagonal elements of the covariance matrix. This means that one can use least-squares to obtain numerical values of propagated errors by defining the target quantities as…

Size Reduction of Hamiltonian Matrix for Large-Scale Energy Band Calculations Using Plane Wave Bases

NASA Astrophysics Data System (ADS)

Morifuji, Masato

2018-01-01

We present a method of reducing the size of a Hamiltonian matrix used in calculations of electronic states. In the electronic states calculations using plane wave basis functions, a large number of plane waves are often required to obtain precise results. Even using state-of-the-art techniques, the Hamiltonian matrix often becomes very large. The large computational time and memory necessary for diagonalization limit the widespread use of band calculations. We show a procedure of deriving a reduced Hamiltonian constructed using a small number of low-energy bases by renormalizing high-energy bases. We demonstrate numerically that the significant speedup of eigenstates evaluation is achieved without losing accuracy.

Neutrino mass matrices with two vanishing cofactors and Fritzsch texture for charged lepton mass matrix

NASA Astrophysics Data System (ADS)

Wang, Weijian; Guo, Shu-Yuan; Wang, Zhi-Gang

2016-04-01

In this paper, we study the cofactor 2 zero neutrino mass matrices with the Fritzsch-type structure in charged lepton mass matrix (CLMM). In the numerical analysis, we perform a scan over the parameter space of all the 15 possible patterns to get a large sample of viable scattering points. Among the 15 possible patterns, three of them can accommodate the latest lepton mixing and neutrino mass data. We compare the predictions of the allowed patterns with their counterparts with diagonal CLMM. In this case, the severe cosmology bound on the neutrino mass set a strong constraint on the parameter space, rendering two patterns only marginally allowed. The Fritzsch-type CLMM will have impact on the viable parameter space and give rise to different phenomenological predictions. Each allowed pattern predicts the strong correlations between physical variables, which is essential for model selection and can be probed in future experiments. It is found that under the no-diagonal CLMM, the cofactor zeros structure in neutrino mass matrix is unstable as the running of renormalization group (RG) from seesaw scale to the electroweak scale. A way out of the problem is to propose the flavor symmetry under the models with a TeV seesaw scale. The inverse seesaw model and a loop-induced model are given as two examples.

Knowledge of damage identification about tensegrities via flexibility disassembly

NASA Astrophysics Data System (ADS)

Jiang, Ge; Feng, Xiaodong; Du, Shigui

2017-12-01

Tensegrity structures composing of continuous cables and discrete struts are under tension and compression, respectively. In order to determine the damage extents of tensegrity structures, a new method for tensegrity structural damage identification is presented based on flexibility disassembly. To decompose a tensegrity structural flexibility matrix into the matrix represention of the connectivity between degress-of-freedoms and the diagonal matrix comprising of magnitude informations. Step 1: Calculate perturbation flexibility; Step 2: Compute the flexibility connectivity matrix and perturbation flexibility parameters; Step 3: Calculate the perturbation stiffness parameters. The efficiency of the proposed method is demonstrated by a numeical example comprising of 12 cables and 4 struts with pretensioned. Accurate identification of local damage depends on the availability of good measured data, an accurate and reasonable algorithm.

Block recursive LU preconditioners for the thermally coupled incompressible inductionless MHD problem

NASA Astrophysics Data System (ADS)

Badia, Santiago; Martín, Alberto F.; Planas, Ramon

2014-10-01

The thermally coupled incompressible inductionless magnetohydrodynamics (MHD) problem models the flow of an electrically charged fluid under the influence of an external electromagnetic field with thermal coupling. This system of partial differential equations is strongly coupled and highly nonlinear for real cases of interest. Therefore, fully implicit time integration schemes are very desirable in order to capture the different physical scales of the problem at hand. However, solving the multiphysics linear systems of equations resulting from such algorithms is a very challenging task which requires efficient and scalable preconditioners. In this work, a new family of recursive block LU preconditioners is designed and tested for solving the thermally coupled inductionless MHD equations. These preconditioners are obtained after splitting the fully coupled matrix into one-physics problems for every variable (velocity, pressure, current density, electric potential and temperature) that can be optimally solved, e.g., using preconditioned domain decomposition algorithms. The main idea is to arrange the original matrix into an (arbitrary) 2 × 2 block matrix, and consider an LU preconditioner obtained by approximating the corresponding Schur complement. For every one of the diagonal blocks in the LU preconditioner, if it involves more than one type of unknowns, we proceed the same way in a recursive fashion. This approach is stated in an abstract way, and can be straightforwardly applied to other multiphysics problems. Further, we precisely explain a flexible and general software design for the code implementation of this type of preconditioners.

Modified conjugate gradient method for diagonalizing large matrices.

PubMed

Jie, Quanlin; Liu, Dunhuan

2003-11-01

We present an iterative method to diagonalize large matrices. The basic idea is the same as the conjugate gradient (CG) method, i.e, minimizing the Rayleigh quotient via its gradient and avoiding reintroducing errors to the directions of previous gradients. Each iteration step is to find lowest eigenvector of the matrix in a subspace spanned by the current trial vector and the corresponding gradient of the Rayleigh quotient, as well as some previous trial vectors. The gradient, together with the previous trial vectors, play a similar role as the conjugate gradient of the original CG algorithm. Our numeric tests indicate that this method converges significantly faster than the original CG method. And the computational cost of one iteration step is about the same as the original CG method. It is suitable for first principle calculations.

Finite difference method accelerated with sparse solvers for structural analysis of the metal-organic complexes

NASA Astrophysics Data System (ADS)

Guda, A. A.; Guda, S. A.; Soldatov, M. A.; Lomachenko, K. A.; Bugaev, A. L.; Lamberti, C.; Gawelda, W.; Bressler, C.; Smolentsev, G.; Soldatov, A. V.; Joly, Y.

2016-05-01

Finite difference method (FDM) implemented in the FDMNES software [Phys. Rev. B, 2001, 63, 125120] was revised. Thorough analysis shows, that the calculated diagonal in the FDM matrix consists of about 96% zero elements. Thus a sparse solver would be more suitable for the problem instead of traditional Gaussian elimination for the diagonal neighbourhood. We have tried several iterative sparse solvers and the direct one MUMPS solver with METIS ordering turned out to be the best. Compared to the Gaussian solver present method is up to 40 times faster and allows XANES simulations for complex systems already on personal computers. We show applicability of the software for metal-organic [Fe(bpy)3]2+ complex both for low spin and high spin states populated after laser excitation.

Tensor-product preconditioners for higher-order space-time discontinuous Galerkin methods

NASA Astrophysics Data System (ADS)

Diosady, Laslo T.; Murman, Scott M.

2017-02-01

A space-time discontinuous-Galerkin spectral-element discretization is presented for direct numerical simulation of the compressible Navier-Stokes equations. An efficient solution technique based on a matrix-free Newton-Krylov method is developed in order to overcome the stiffness associated with high solution order. The use of tensor-product basis functions is key to maintaining efficiency at high-order. Efficient preconditioning methods are presented which can take advantage of the tensor-product formulation. A diagonalized Alternating-Direction-Implicit (ADI) scheme is extended to the space-time discontinuous Galerkin discretization. A new preconditioner for the compressible Euler/Navier-Stokes equations based on the fast-diagonalization method is also presented. Numerical results demonstrate the effectiveness of these preconditioners for the direct numerical simulation of subsonic turbulent flows.

Tensor-Product Preconditioners for Higher-Order Space-Time Discontinuous Galerkin Methods

NASA Technical Reports Server (NTRS)

Diosady, Laslo T.; Murman, Scott M.

2016-01-01

space-time discontinuous-Galerkin spectral-element discretization is presented for direct numerical simulation of the compressible Navier-Stokes equat ions. An efficient solution technique based on a matrix-free Newton-Krylov method is developed in order to overcome the stiffness associated with high solution order. The use of tensor-product basis functions is key to maintaining efficiency at high order. Efficient preconditioning methods are presented which can take advantage of the tensor-product formulation. A diagonalized Alternating-Direction-Implicit (ADI) scheme is extended to the space-time discontinuous Galerkin discretization. A new preconditioner for the compressible Euler/Navier-Stokes equations based on the fast-diagonalization method is also presented. Numerical results demonstrate the effectiveness of these preconditioners for the direct numerical simulation of subsonic turbulent flows.

Accurate Grid-based Clustering Algorithm with Diagonal Grid Searching and Merging

NASA Astrophysics Data System (ADS)

Liu, Feng; Ye, Chengcheng; Zhu, Erzhou

2017-09-01

Due to the advent of big data, data mining technology has attracted more and more attentions. As an important data analysis method, grid clustering algorithm is fast but with relatively lower accuracy. This paper presents an improved clustering algorithm combined with grid and density parameters. The algorithm first divides the data space into the valid meshes and invalid meshes through grid parameters. Secondly, from the starting point located at the first point of the diagonal of the grids, the algorithm takes the direction of “horizontal right, vertical down” to merge the valid meshes. Furthermore, by the boundary grid processing, the invalid grids are searched and merged when the adjacent left, above, and diagonal-direction grids are all the valid ones. By doing this, the accuracy of clustering is improved. The experimental results have shown that the proposed algorithm is accuracy and relatively faster when compared with some popularly used algorithms.

Stochastic determination of matrix determinants

NASA Astrophysics Data System (ADS)

Dorn, Sebastian; Enßlin, Torsten A.

2015-07-01

Matrix determinants play an important role in data analysis, in particular when Gaussian processes are involved. Due to currently exploding data volumes, linear operations—matrices—acting on the data are often not accessible directly but are only represented indirectly in form of a computer routine. Such a routine implements the transformation a data vector undergoes under matrix multiplication. While efficient probing routines to estimate a matrix's diagonal or trace, based solely on such computationally affordable matrix-vector multiplications, are well known and frequently used in signal inference, there is no stochastic estimate for its determinant. We introduce a probing method for the logarithm of a determinant of a linear operator. Our method rests upon a reformulation of the log-determinant by an integral representation and the transformation of the involved terms into stochastic expressions. This stochastic determinant determination enables large-size applications in Bayesian inference, in particular evidence calculations, model comparison, and posterior determination.

Stochastic determination of matrix determinants.

PubMed

Dorn, Sebastian; Ensslin, Torsten A

2015-07-01

Matrix determinants play an important role in data analysis, in particular when Gaussian processes are involved. Due to currently exploding data volumes, linear operations-matrices-acting on the data are often not accessible directly but are only represented indirectly in form of a computer routine. Such a routine implements the transformation a data vector undergoes under matrix multiplication. While efficient probing routines to estimate a matrix's diagonal or trace, based solely on such computationally affordable matrix-vector multiplications, are well known and frequently used in signal inference, there is no stochastic estimate for its determinant. We introduce a probing method for the logarithm of a determinant of a linear operator. Our method rests upon a reformulation of the log-determinant by an integral representation and the transformation of the involved terms into stochastic expressions. This stochastic determinant determination enables large-size applications in Bayesian inference, in particular evidence calculations, model comparison, and posterior determination.

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

Jakeman, John D.; Narayan, Akil; Zhou, Tao

We propose an algorithm for recovering sparse orthogonal polynomial expansions via collocation. A standard sampling approach for recovering sparse polynomials uses Monte Carlo sampling, from the density of orthogonality, which results in poor function recovery when the polynomial degree is high. Our proposed approach aims to mitigate this limitation by sampling with respect to the weighted equilibrium measure of the parametric domain and subsequently solves a preconditionedmore » $$\\ell^1$$-minimization problem, where the weights of the diagonal preconditioning matrix are given by evaluations of the Christoffel function. Our algorithm can be applied to a wide class of orthogonal polynomial families on bounded and unbounded domains, including all classical families. We present theoretical analysis to motivate the algorithm and numerical results that show our method is superior to standard Monte Carlo methods in many situations of interest. In conclusion, numerical examples are also provided to demonstrate that our proposed algorithm leads to comparable or improved accuracy even when compared with Legendre- and Hermite-specific algorithms.« less

Infinite projected entangled-pair state algorithm for ruby and triangle-honeycomb lattices

NASA Astrophysics Data System (ADS)

Jahromi, Saeed S.; Orús, Román; Kargarian, Mehdi; Langari, Abdollah

2018-03-01

The infinite projected entangled-pair state (iPEPS) algorithm is one of the most efficient techniques for studying the ground-state properties of two-dimensional quantum lattice Hamiltonians in the thermodynamic limit. Here, we show how the algorithm can be adapted to explore nearest-neighbor local Hamiltonians on the ruby and triangle-honeycomb lattices, using the corner transfer matrix (CTM) renormalization group for 2D tensor network contraction. Additionally, we show how the CTM method can be used to calculate the ground-state fidelity per lattice site and the boundary density operator and entanglement entropy (EE) on an infinite cylinder. As a benchmark, we apply the iPEPS method to the ruby model with anisotropic interactions and explore the ground-state properties of the system. We further extract the phase diagram of the model in different regimes of the couplings by measuring two-point correlators, ground-state fidelity, and EE on an infinite cylinder. Our phase diagram is in agreement with previous studies of the model by exact diagonalization.

Entanglement in the Anisotropic Kondo Necklace Model

NASA Astrophysics Data System (ADS)

Mendoza-Arenas, J. J.; Franco, R.; Silva-Valencia, J.

We study the entanglement in the one-dimensional Kondo necklace model with exact diagonalization, calculating the concurrence as a function of the Kondo coupling J and an anisotropy η in the interaction between conduction spins, and we review some results previously obtained in the limiting cases η = 0 and 1. We observe that as J increases, localized and conduction spins get more entangled, while neighboring conduction spins diminish their concurrence; localized spins require a minimum concurrence between conduction spins to be entangled. The anisotropy η diminishes the entanglement for neighboring spins when it increases, driving the system to the Ising limit η = 1 where conduction spins are not entangled. We observe that the concurrence does not give information about the quantum phase transition in the anisotropic Kondo necklace model (between a Kondo singlet and an antiferromagnetic state), but calculating the von Neumann block entropy with the density matrix renormalization group in a chain of 100 sites for the Ising limit indicates that this quantity is useful for locating the quantum critical point.

Extended Lagrangian Excited State Molecular Dynamics

DOE PAGES

Bjorgaard, Josiah August; Sheppard, Daniel Glen; Tretiak, Sergei; ...

2018-01-09

In this work, an extended Lagrangian framework for excited state molecular dynamics (XL-ESMD) using time-dependent self-consistent field theory is proposed. The formulation is a generalization of the extended Lagrangian formulations for ground state Born–Oppenheimer molecular dynamics [Phys. Rev. Lett. 2008 100, 123004]. The theory is implemented, demonstrated, and evaluated using a time-dependent semiempirical model, though it should be generally applicable to ab initio theory. The simulations show enhanced energy stability and a significantly reduced computational cost associated with the iterative solutions of both the ground state and the electronically excited states. Relaxed convergence criteria can therefore be used both formore » the self-consistent ground state optimization and for the iterative subspace diagonalization of the random phase approximation matrix used to calculate the excited state transitions. In conclusion, the XL-ESMD approach is expected to enable numerically efficient excited state molecular dynamics for such methods as time-dependent Hartree–Fock (TD-HF), Configuration Interactions Singles (CIS), and time-dependent density functional theory (TD-DFT).« less

Extended Lagrangian Excited State Molecular Dynamics

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

Bjorgaard, Josiah August; Sheppard, Daniel Glen; Tretiak, Sergei

In this work, an extended Lagrangian framework for excited state molecular dynamics (XL-ESMD) using time-dependent self-consistent field theory is proposed. The formulation is a generalization of the extended Lagrangian formulations for ground state Born–Oppenheimer molecular dynamics [Phys. Rev. Lett. 2008 100, 123004]. The theory is implemented, demonstrated, and evaluated using a time-dependent semiempirical model, though it should be generally applicable to ab initio theory. The simulations show enhanced energy stability and a significantly reduced computational cost associated with the iterative solutions of both the ground state and the electronically excited states. Relaxed convergence criteria can therefore be used both formore » the self-consistent ground state optimization and for the iterative subspace diagonalization of the random phase approximation matrix used to calculate the excited state transitions. In conclusion, the XL-ESMD approach is expected to enable numerically efficient excited state molecular dynamics for such methods as time-dependent Hartree–Fock (TD-HF), Configuration Interactions Singles (CIS), and time-dependent density functional theory (TD-DFT).« less

Extended Lagrangian Excited State Molecular Dynamics.

PubMed

Bjorgaard, J A; Sheppard, D; Tretiak, S; Niklasson, A M N

2018-02-13

An extended Lagrangian framework for excited state molecular dynamics (XL-ESMD) using time-dependent self-consistent field theory is proposed. The formulation is a generalization of the extended Lagrangian formulations for ground state Born-Oppenheimer molecular dynamics [Phys. Rev. Lett. 2008 100, 123004]. The theory is implemented, demonstrated, and evaluated using a time-dependent semiempirical model, though it should be generally applicable to ab initio theory. The simulations show enhanced energy stability and a significantly reduced computational cost associated with the iterative solutions of both the ground state and the electronically excited states. Relaxed convergence criteria can therefore be used both for the self-consistent ground state optimization and for the iterative subspace diagonalization of the random phase approximation matrix used to calculate the excited state transitions. The XL-ESMD approach is expected to enable numerically efficient excited state molecular dynamics for such methods as time-dependent Hartree-Fock (TD-HF), Configuration Interactions Singles (CIS), and time-dependent density functional theory (TD-DFT).

Smoothed quantum-classical states in time-irreversible hybrid dynamics

NASA Astrophysics Data System (ADS)

Budini, Adrián A.

2017-09-01

We consider a quantum system continuously monitored in time which in turn is coupled to an arbitrary dissipative classical system (diagonal reduced density matrix). The quantum and classical dynamics can modify each other, being described by an arbitrary time-irreversible hybrid Lindblad equation. Given a measurement trajectory, a conditional bipartite stochastic state can be inferred by taking into account all previous recording information (filtering). Here, we demonstrate that the joint quantum-classical state can also be inferred by taking into account both past and future measurement results (smoothing). The smoothed hybrid state is estimated without involving information from unobserved measurement channels. Its average over recording realizations recovers the joint time-irreversible behavior. As an application we consider a fluorescent system monitored by an inefficient photon detector. This feature is taken into account through a fictitious classical two-level system. The average purity of the smoothed quantum state increases over that of the (mixed) state obtained from the standard quantum jump approach.

A Generalized Sampling and Preconditioning Scheme for Sparse Approximation of Polynomial Chaos Expansions

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

Jakeman, John D.; Narayan, Akil; Zhou, Tao

We propose an algorithm for recovering sparse orthogonal polynomial expansions via collocation. A standard sampling approach for recovering sparse polynomials uses Monte Carlo sampling, from the density of orthogonality, which results in poor function recovery when the polynomial degree is high. Our proposed approach aims to mitigate this limitation by sampling with respect to the weighted equilibrium measure of the parametric domain and subsequently solves a preconditionedmore » $$\\ell^1$$-minimization problem, where the weights of the diagonal preconditioning matrix are given by evaluations of the Christoffel function. Our algorithm can be applied to a wide class of orthogonal polynomial families on bounded and unbounded domains, including all classical families. We present theoretical analysis to motivate the algorithm and numerical results that show our method is superior to standard Monte Carlo methods in many situations of interest. In conclusion, numerical examples are also provided to demonstrate that our proposed algorithm leads to comparable or improved accuracy even when compared with Legendre- and Hermite-specific algorithms.« less

A Generalized Sampling and Preconditioning Scheme for Sparse Approximation of Polynomial Chaos Expansions

DOE PAGES

Jakeman, John D.; Narayan, Akil; Zhou, Tao

2017-06-22

We propose an algorithm for recovering sparse orthogonal polynomial expansions via collocation. A standard sampling approach for recovering sparse polynomials uses Monte Carlo sampling, from the density of orthogonality, which results in poor function recovery when the polynomial degree is high. Our proposed approach aims to mitigate this limitation by sampling with respect to the weighted equilibrium measure of the parametric domain and subsequently solves a preconditionedmore » $$\\ell^1$$-minimization problem, where the weights of the diagonal preconditioning matrix are given by evaluations of the Christoffel function. Our algorithm can be applied to a wide class of orthogonal polynomial families on bounded and unbounded domains, including all classical families. We present theoretical analysis to motivate the algorithm and numerical results that show our method is superior to standard Monte Carlo methods in many situations of interest. In conclusion, numerical examples are also provided to demonstrate that our proposed algorithm leads to comparable or improved accuracy even when compared with Legendre- and Hermite-specific algorithms.« less

Anisotropic Poroelasticity in a Rock With Cracks

NASA Astrophysics Data System (ADS)

Wong, Teng-Fong

2017-10-01

Deformation of a saturated rock in the field and laboratory may occur in a broad range of conditions, ranging from undrained to drained. The poromechanical response is often anisotropic, and in a brittle rock, closely related to preexisting and stress-induced cracks. This can be modeled as a rock matrix embedded with an anisotropic system of cracks. Assuming microisotropy, expressions for three of the poroelastic coefficients of a transversely isotropic rock were derived in terms of the crack density tensor. Together with published results for the five effective elastic moduli, this provides a complete micromechanical description of the eight independent poroelastic coefficients of such a cracked rock. Relatively simple expressions were obtained for the Skempton pore pressure tensor, which allow one to infer the crack density tensor from undrained measurement in the laboratory, and also to infer the Biot-Willis effective stress coefficients. The model assumes a dilute concentration of noninteractive penny-shaped cracks, and it shows good agreement with experimental data for Berea sandstone, with crack density values up to 0.6. Whereas predictions on the storage coefficient and normal components of the elastic stiffness tensor also seem reasonable, significant discrepancy between model and measurement was observed regarding the off-diagonal and shear components of the stiffness. A plausible model had been proposed for development of very strong anisotropy in the undrained response of a fault zone, and the model here placed geometric constraints on the associated fracture system.

Parallel conjugate gradient algorithms for manipulator dynamic simulation

NASA Technical Reports Server (NTRS)

Fijany, Amir; Scheld, Robert E.

1989-01-01

Parallel conjugate gradient algorithms for the computation of multibody dynamics are developed for the specialized case of a robot manipulator. For an n-dimensional positive-definite linear system, the Classical Conjugate Gradient (CCG) algorithms are guaranteed to converge in n iterations, each with a computation cost of O(n); this leads to a total computational cost of O(n sq) on a serial processor. A conjugate gradient algorithms is presented that provide greater efficiency using a preconditioner, which reduces the number of iterations required, and by exploiting parallelism, which reduces the cost of each iteration. Two Preconditioned Conjugate Gradient (PCG) algorithms are proposed which respectively use a diagonal and a tridiagonal matrix, composed of the diagonal and tridiagonal elements of the mass matrix, as preconditioners. Parallel algorithms are developed to compute the preconditioners and their inversions in O(log sub 2 n) steps using n processors. A parallel algorithm is also presented which, on the same architecture, achieves the computational time of O(log sub 2 n) for each iteration. Simulation results for a seven degree-of-freedom manipulator are presented. Variants of the proposed algorithms are also developed which can be efficiently implemented on the Robot Mathematics Processor (RMP).

Nonlinear QR code based optical image encryption using spiral phase transform, equal modulus decomposition and singular value decomposition

NASA Astrophysics Data System (ADS)

Kumar, Ravi; Bhaduri, Basanta; Nishchal, Naveen K.

2018-01-01

In this study, we propose a quick response (QR) code based nonlinear optical image encryption technique using spiral phase transform (SPT), equal modulus decomposition (EMD) and singular value decomposition (SVD). First, the primary image is converted into a QR code and then multiplied with a spiral phase mask (SPM). Next, the product is spiral phase transformed with particular spiral phase function, and further, the EMD is performed on the output of SPT, which results into two complex images, Z 1 and Z 2. Among these, Z 1 is further Fresnel propagated with distance d, and Z 2 is reserved as a decryption key. Afterwards, SVD is performed on Fresnel propagated output to get three decomposed matrices i.e. one diagonal matrix and two unitary matrices. The two unitary matrices are modulated with two different SPMs and then, the inverse SVD is performed using the diagonal matrix and modulated unitary matrices to get the final encrypted image. Numerical simulation results confirm the validity and effectiveness of the proposed technique. The proposed technique is robust against noise attack, specific attack, and brutal force attack. Simulation results are presented in support of the proposed idea.

Atom and Bond Fukui Functions and Matrices: A Hirshfeld-I Atoms-in-Molecule Approach.

PubMed

Oña, Ofelia B; De Clercq, Olivier; Alcoba, Diego R; Torre, Alicia; Lain, Luis; Van Neck, Dimitri; Bultinck, Patrick

2016-09-19

The Fukui function is often used in its atom-condensed form by isolating it from the molecular Fukui function using a chosen weight function for the atom in the molecule. Recently, Fukui functions and matrices for both atoms and bonds separately were introduced for semiempirical and ab initio levels of theory using Hückel and Mulliken atoms-in-molecule models. In this work, a double partitioning method of the Fukui matrix is proposed within the Hirshfeld-I atoms-in-molecule framework. Diagonalizing the resulting atomic and bond matrices gives eigenvalues and eigenvectors (Fukui orbitals) describing the reactivity of atoms and bonds. The Fukui function is the diagonal element of the Fukui matrix and may be resolved in atom and bond contributions. The extra information contained in the atom and bond resolution of the Fukui matrices and functions is highlighted. The effect of the choice of weight function arising from the Hirshfeld-I approach to obtain atom- and bond-condensed Fukui functions is studied. A comparison of the results with those generated by using the Mulliken atoms-in-molecule approach shows low correlation between the two partitioning schemes. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

A new family of high-order compact upwind difference schemes with good spectral resolution

NASA Astrophysics Data System (ADS)

Zhou, Qiang; Yao, Zhaohui; He, Feng; Shen, M. Y.

2007-12-01

This paper presents a new family of high-order compact upwind difference schemes. Unknowns included in the proposed schemes are not only the values of the function but also those of its first and higher derivatives. Derivative terms in the schemes appear only on the upwind side of the stencil. One can calculate all the first derivatives exactly as one solves explicit schemes when the boundary conditions of the problem are non-periodic. When the proposed schemes are applied to periodic problems, only periodic bi-diagonal matrix inversions or periodic block-bi-diagonal matrix inversions are required. Resolution optimization is used to enhance the spectral representation of the first derivative, and this produces a scheme with the highest spectral accuracy among all known compact schemes. For non-periodic boundary conditions, boundary schemes constructed in virtue of the assistant scheme make the schemes not only possess stability for any selective length scale on every point in the computational domain but also satisfy the principle of optimal resolution. Also, an improved shock-capturing method is developed. Finally, both the effectiveness of the new hybrid method and the accuracy of the proposed schemes are verified by executing four benchmark test cases.

Low-power SXGA active matrix OLED

NASA Astrophysics Data System (ADS)

Wacyk, Ihor; Prache, Olivier; Ghosh, Amal

2009-05-01

This paper presents the design and first evaluation of a full-color 1280×3×1024 pixel, active matrix organic light emitting diode (AMOLED) microdisplay that operates at a low power of 200mW under typical operating conditions of 35fL, and offers a precision 30-bit RGB digital interface in a compact size (0.78-inch diagonal active area). The new system architecture developed by eMagin for the SXGA microdisplay, based on a separate FPGA driver and AMOLED display chip, offers several benefits, including better power efficiency, cost-effectiveness, more features for improved performance, and increased system flexibility.

Time-dependent generalized Gibbs ensembles in open quantum systems

NASA Astrophysics Data System (ADS)

Lange, Florian; Lenarčič, Zala; Rosch, Achim

2018-04-01

Generalized Gibbs ensembles have been used as powerful tools to describe the steady state of integrable many-particle quantum systems after a sudden change of the Hamiltonian. Here, we demonstrate numerically that they can be used for a much broader class of problems. We consider integrable systems in the presence of weak perturbations which break both integrability and drive the system to a state far from equilibrium. Under these conditions, we show that the steady state and the time evolution on long timescales can be accurately described by a (truncated) generalized Gibbs ensemble with time-dependent Lagrange parameters, determined from simple rate equations. We compare the numerically exact time evolutions of density matrices for small systems with a theory based on block-diagonal density matrices (diagonal ensemble) and a time-dependent generalized Gibbs ensemble containing only a small number of approximately conserved quantities, using the one-dimensional Heisenberg model with perturbations described by Lindblad operators as an example.

Numerical Method for Darcy Flow Derived Using Discrete Exterior Calculus

NASA Astrophysics Data System (ADS)

Hirani, A. N.; Nakshatrala, K. B.; Chaudhry, J. H.

2015-05-01

We derive a numerical method for Darcy flow, and also for Poisson's equation in mixed (first order) form, based on discrete exterior calculus (DEC). Exterior calculus is a generalization of vector calculus to smooth manifolds and DEC is one of its discretizations on simplicial complexes such as triangle and tetrahedral meshes. DEC is a coordinate invariant discretization, in that it does not depend on the embedding of the simplices or the whole mesh. We start by rewriting the governing equations of Darcy flow using the language of exterior calculus. This yields a formulation in terms of flux differential form and pressure. The numerical method is then derived by using the framework provided by DEC for discretizing differential forms and operators that act on forms. We also develop a discretization for a spatially dependent Hodge star that varies with the permeability of the medium. This also allows us to address discontinuous permeability. The matrix representation for our discrete non-homogeneous Hodge star is diagonal, with positive diagonal entries. The resulting linear system of equations for flux and pressure are saddle type, with a diagonal matrix as the top left block. The performance of the proposed numerical method is illustrated on many standard test problems. These include patch tests in two and three dimensions, comparison with analytically known solutions in two dimensions, layered medium with alternating permeability values, and a test with a change in permeability along the flow direction. We also show numerical evidence of convergence of the flux and the pressure. A convergence experiment is included for Darcy flow on a surface. A short introduction to the relevant parts of smooth and discrete exterior calculus is included in this article. We also include a discussion of the boundary condition in terms of exterior calculus.

Decentralized state estimation for a large-scale spatially interconnected system.

PubMed

Liu, Huabo; Yu, Haisheng

2018-03-01

A decentralized state estimator is derived for the spatially interconnected systems composed of many subsystems with arbitrary connection relations. An optimization problem on the basis of linear matrix inequality (LMI) is constructed for the computations of improved subsystem parameter matrices. Several computationally effective approaches are derived which efficiently utilize the block-diagonal characteristic of system parameter matrices and the sparseness of subsystem connection matrix. Moreover, this decentralized state estimator is proved to converge to a stable system and obtain a bounded covariance matrix of estimation errors under certain conditions. Numerical simulations show that the obtained decentralized state estimator is attractive in the synthesis of a large-scale networked system. Copyright © 2018 ISA. Published by Elsevier Ltd. All rights reserved.

A physiologically motivated sparse, compact, and smooth (SCS) approach to EEG source localization.

PubMed

Cao, Cheng; Akalin Acar, Zeynep; Kreutz-Delgado, Kenneth; Makeig, Scott

2012-01-01

Here, we introduce a novel approach to the EEG inverse problem based on the assumption that principal cortical sources of multi-channel EEG recordings may be assumed to be spatially sparse, compact, and smooth (SCS). To enforce these characteristics of solutions to the EEG inverse problem, we propose a correlation-variance model which factors a cortical source space covariance matrix into the multiplication of a pre-given correlation coefficient matrix and the square root of the diagonal variance matrix learned from the data under a Bayesian learning framework. We tested the SCS method using simulated EEG data with various SNR and applied it to a real ECOG data set. We compare the results of SCS to those of an established SBL algorithm.

A Hybrid Program for Fitting Rotationally Resolved Spectra of Floppy Molecules with One Large-Amplitude Rotatory Motion and One Large-Amplitude Oscillatory Motion

PubMed Central

Kleiner, Isabelle; Hougen, Jon T.

2015-01-01

A new hybrid-model fitting program for methylamine-like molecules has been developed, based on an effective Hamiltonian in which the ammonia-like inversion motion is treated using a tunneling formalism, while the internal-rotation motion is treated using an explicit kinetic energy operator and potential energy function. The Hamiltonian in the computer program is set up as a 2×2 partitioned matrix, where each diagonal block contains a traditional torsion-rotation Hamiltonian (as in the earlier program BELGI), and the two off-diagonal blocks contain tunneling terms. This hybrid formulation permits the use of the permutation-inversion group G6 (isomorphic to C3v) for terms in the two diagonal blocks, but requires G12 for terms in the off-diagonal blocks. The first application of the new program is to 2-methylmalonaldehyde. Microwave data for this molecule were previously fit using an all-tunneling Hamiltonian formalism to treat both large-amplitude-motions. For 2-methylmalonaldehyde, the hybrid program achieves the same quality of fit as was obtained with the all-tunneling program, but fits with the hybrid program eliminate a large discrepancy between internal rotation barriers in the OH and OD isotopologs of 2-methylmalonaldehyde that arose in fits with the all-tunneling program. This large isotopic shift in internal rotation barrier is thus almost certainly an artifact of the all-tunneling model. Other molecules for application of the hybrid program are mentioned. PMID:26439709

Characterization of high order spatial discretizations and lumping techniques for discontinuous finite element SN transport

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

Maginot, P. G.; Ragusa, J. C.; Morel, J. E.

2013-07-01

We examine several possible methods of mass matrix lumping for discontinuous finite element discrete ordinates transport using a Lagrange interpolatory polynomial trial space. Though positive outflow angular flux is guaranteed with traditional mass matrix lumping in a purely absorbing 1-D slab cell for the linear discontinuous approximation, we show that when used with higher degree interpolatory polynomial trial spaces, traditional lumping does yield strictly positive outflows and does not increase in accuracy with an increase in trial space polynomial degree. As an alternative, we examine methods which are 'self-lumping'. Self-lumping methods yield diagonal mass matrices by using numerical quadrature restrictedmore » to the Lagrange interpolatory points. Using equally-spaced interpolatory points, self-lumping is achieved through the use of closed Newton-Cotes formulas, resulting in strictly positive outflows in pure absorbers for odd power polynomials in 1-D slab geometry. By changing interpolatory points from the traditional equally-spaced points to the quadrature points of the Gauss-Legendre or Lobatto-Gauss-Legendre quadratures, it is possible to generate solution representations with a diagonal mass matrix and a strictly positive outflow for any degree polynomial solution representation in a pure absorber medium in 1-D slab geometry. Further, there is no inherent limit to local truncation error order of accuracy when using interpolatory points that correspond to the quadrature points of high order accuracy numerical quadrature schemes. (authors)« less

Fast iterative solution of the Bethe-Salpeter eigenvalue problem using low-rank and QTT tensor approximation

NASA Astrophysics Data System (ADS)

Benner, Peter; Dolgov, Sergey; Khoromskaia, Venera; Khoromskij, Boris N.

2017-04-01

In this paper, we propose and study two approaches to approximate the solution of the Bethe-Salpeter equation (BSE) by using structured iterative eigenvalue solvers. Both approaches are based on the reduced basis method and low-rank factorizations of the generating matrices. We also propose to represent the static screen interaction part in the BSE matrix by a small active sub-block, with a size balancing the storage for rank-structured representations of other matrix blocks. We demonstrate by various numerical tests that the combination of the diagonal plus low-rank plus reduced-block approximation exhibits higher precision with low numerical cost, providing as well a distinct two-sided error estimate for the smallest eigenvalues of the Bethe-Salpeter operator. The complexity is reduced to O (Nb2) in the size of the atomic orbitals basis set, Nb, instead of the practically intractable O (Nb6) scaling for the direct diagonalization. In the second approach, we apply the quantized-TT (QTT) tensor representation to both, the long eigenvectors and the column vectors in the rank-structured BSE matrix blocks, and combine this with the ALS-type iteration in block QTT format. The QTT-rank of the matrix entities possesses almost the same magnitude as the number of occupied orbitals in the molecular systems, No

Inelastic Transitions in Slow Collisions of Anti-Hydrogen with Hydrogen Atoms

NASA Astrophysics Data System (ADS)

Harrison, Robert; Krstic, Predrag

2007-06-01

We calculate excited adiabatic states and nonadiabatic coupling matrix elements of a quasimolecular system containing hydrogen and anti-hydrogen atoms, for a range of internuclear distances from 0.2 to 20 Bohrs. High accuracy is achieved by exact diagonalization of the molecular Hamiltionian in a large Gaussian basis. Nonadiabatic dynamics was calculated by solving MOCC equations. Positronium states are included in the consideration.

The crypto-Hermitian smeared-coordinate representation of wave functions

NASA Astrophysics Data System (ADS)

Znojil, Miloslav

2011-08-01

In discrete-coordinate quantum models the kinematical observable of position need not necessarily be chosen local (i.e., diagonal). Its smearing is selected in the nearest-neighbor form of a real asymmetric (i.e., crypto-Hermitian) tridiagonal matrix Qˆ. Via Gauss-Hermite illustrative example we show how such an option restricts the class of admissible dynamical observables (sampled here just by the Hamiltonian).

The accurate solution of Poisson's equation by expansion in Chebyshev polynomials

NASA Technical Reports Server (NTRS)

Haidvogel, D. B.; Zang, T.

1979-01-01

A Chebyshev expansion technique is applied to Poisson's equation on a square with homogeneous Dirichlet boundary conditions. The spectral equations are solved in two ways - by alternating direction and by matrix diagonalization methods. Solutions are sought to both oscillatory and mildly singular problems. The accuracy and efficiency of the Chebyshev approach compare favorably with those of standard second- and fourth-order finite-difference methods.

A Note on Parameters of Random Substitutions by γ-Diagonal Matrices

NASA Astrophysics Data System (ADS)

Kang, Ju-Sung

Random substitutions are very useful and practical method for privacy-preserving schemes. In this paper we obtain the exact relationship between the estimation errors and three parameters used in the random substitutions, namely the privacy assurance metric γ, the total number n of data records, and the size N of transition matrix. We also demonstrate some simulations concerning the theoretical result.

On the Assessment of Psychometric Adequacy in Correlation Matrices.

ERIC Educational Resources Information Center

Dziuban, Charles D.; Shirkey, Edwin C.

Three techniques for assessing the adequacy of correlation matrices for factor analysis were applied to four examples from the literature. The methods compared were: (1) inspection of the off diagonal elements of the anti-image covariance matrix S(to the 2nd) R(to the -1) and S(to the 2nd); (2) the Measure of Sampling Adequacy (M.S.A.), and (3)…

Performance Theory of Diagonal Conducting Wall MHD Accelerators

NASA Technical Reports Server (NTRS)

Litchford, R. J.

2003-01-01

The theoretical performance of diagonal conducting wall crossed field accelerators is examined on the basis of an infinite segmentation assumption using a cross-plane averaged generalized Ohm's law for a partially ionized gas, including ion slip. The desired accelerator performance relationships are derived from the cross-plane averaged Ohm's law by imposing appropriate configuration and loading constraints. A current dependent effective voltage drop model is also incorporated to account for cold-wall boundary layer effects including gasdynamic variations, discharge constriction, and electrode falls. Definition of dimensionless electric fields and current densities lead to the construction of graphical performance diagrams, which further illuminate the rudimentary behavior of crossed field accelerator operation.

Matrix Formalism of Synchrobetatron Coupling

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

Huang, Xiaobiao; /SLAC

In this paper we present a complete linear synchrobetatron coupling formalism by studying the transfer matrix which describes linear horizontal and longitudinal motions. With the technique established in the linear horizontal-vertical coupling study [D. Sagan and D. Rubin, Phys. Rev. ST Accel. Beams 2, 074001 (1999)], we found a transformation to block diagonalize the transfer matrix and decouple the betatron motion and the synchrotron motion. By separating the usual dispersion term from the horizontal coordinate first, we were able to obtain analytic expressions of the transformation under reasonable approximations. We also obtained the perturbations to the betatron tune and themore » Courant-Snyder functions. The closed orbit changes due to finite energy gains at rf cavities and radiation energy losses were also studied by the 5 x 5 extended transfer matrix with the fifth column describing kicks in the 4-dimension phase space.« less

Research and simulation of the decoupling transformation in AC motor vector control

NASA Astrophysics Data System (ADS)

He, Jiaojiao; Zhao, Zhongjie; Liu, Ken; Zhang, Yongping; Yao, Tuozhong

2018-04-01

Permanent magnet synchronous motor (PMSM) is a nonlinear, strong coupling, multivariable complex object, and transformation decoupling can solve the coupling problem of permanent magnet synchronous motor. This paper gives a permanent magnet synchronous motor (PMSM) mathematical model, introduces the permanent magnet synchronous motor vector control coordinate transformation in the process of modal matrix inductance matrix transform through the matrix related knowledge of different coordinates of diagonalization, which makes the coupling between the independent, realize the control of motor current and excitation the torque current coupling separation, and derived the coordinate transformation matrix, the thought to solve the coupling problem of AC motor. Finally, in the Matlab/Simulink environment, through the establishment and combination between the PMSM ontology, coordinate conversion module, built the simulation model of permanent magnet synchronous motor vector control, introduces the model of each part, and analyzed the simulation results.

Compound matrices

NASA Astrophysics Data System (ADS)

Kravvaritis, Christos; Mitrouli, Marilena

2009-02-01

This paper studies the possibility to calculate efficiently compounds of real matrices which have a special form or structure. The usefulness of such an effort lies in the fact that the computation of compound matrices, which is generally noneffective due to its high complexity, is encountered in several applications. A new approach for computing the Singular Value Decompositions (SVD's) of the compounds of a matrix is proposed by establishing the equality (up to a permutation) between the compounds of the SVD of a matrix and the SVD's of the compounds of the matrix. The superiority of the new idea over the standard method is demonstrated. Similar approaches with some limitations can be adopted for other matrix factorizations, too. Furthermore, formulas for the n - 1 compounds of Hadamard matrices are derived, which dodge the strenuous computations of the respective numerous large determinants. Finally, a combinatorial counting technique for finding the compounds of diagonal matrices is illustrated.

Formal and Applied AdS/CFT

NASA Astrophysics Data System (ADS)

Pufu, Silviu Stefan

The gauge/gravity duality is a powerful mathematical tool that relates strongly-interacting gauge theories with large numbers of colors to classical gravitational theories with negative cosmological constant. This thesis uses the gauge/gravity duality in two ways. The first half of the thesis explores the notion of a holographic p-wave superconductor/superfluid. On the gauge theory side there is an SU(2) global symmetry that is explicitly broken to U(1) by turning on a charge density. This U(1) symmetry is in turn spontaneously broken when the ratio between temperature and charge density is smaller than a critical value. The spontaneous breaking of the U(1) symmetry is accompanied by a spontaneous breaking of rotational symmetry. On the gravity side the SU(2) and U(1) symmetries are gauged, and the symmetry-broken backgrounds are charged black branes surrounded by clouds made of off-diagonal gauge bosons. The gauge/gravity duality is used to compute various critical exponents and transport coefficients related to the phase transition between the U(1) symmetry-broken and symmetry-restored phases. The second half of this thesis builds on the recent progress on using the technique of localization for computing supersymmetry-protected quantities in gauge theories with N ≥ 2 supersymmetry on the three-sphere. Using this technique, the infinite-dimensional path integrals of these theories were reduced to finite-dimensional multi-matrix integrals. In the second half of this thesis these multi-matrix integrals are computed approximately for the case of effective gauge theories on M2-branes probing various Calabi-Yau singularities. The answers match the predictions of the gauge/gravity duality. In particular, they reproduce the N3/2 scaling of the number of degrees of freedom on N coincident M2-branes.

Stability and stabilisation of a class of networked dynamic systems

NASA Astrophysics Data System (ADS)

Liu, H. B.; Wang, D. Q.

2018-04-01

We investigate the stability and stabilisation of a linear time invariant networked heterogeneous system with arbitrarily connected subsystems. A new linear matrix inequality based sufficient and necessary condition for the stability is derived, based on which the stabilisation is provided. The obtained conditions efficiently utilise the block-diagonal characteristic of system parameter matrices and the sparseness of subsystem connection matrix. Moreover, a sufficient condition only dependent on each individual subsystem is also presented for the stabilisation of the networked systems with a large scale. Numerical simulations show that these conditions are computationally valid in the analysis and synthesis of a large-scale networked system.

Morphology-Dependent Resonances of Spherical Droplets with Numerous Microscopic Inclusions

NASA Technical Reports Server (NTRS)

Mishchenko, Michael I.; Liu, Li; Mackowski, Daniel W.

2014-01-01

We use the recently extended superposition T-matrix method to study the behavior of a sharp Lorenz-Mie resonance upon filling a spherical micrometer-sized droplet with tens and hundreds of randomly positioned microscopic inclusions. We show that as the number of inclusions increases, the extinction cross-section peak and the sharp asymmetry-parameter minimum become suppressed, widen, and move toward smaller droplet size parameters, while ratios of diagonal elements of the scattering matrix exhibit sharp angular features indicative of a distinctly nonspherical particle. Our results highlight the limitedness of the concept of an effective refractive index of an inhomogeneous spherical particle.

Entanglement classification with matrix product states

NASA Astrophysics Data System (ADS)

Sanz, M.; Egusquiza, I. L.; di Candia, R.; Saberi, H.; Lamata, L.; Solano, E.

2016-07-01

We propose an entanglement classification for symmetric quantum states based on their diagonal matrix-product-state (MPS) representation. The proposed classification, which preserves the stochastic local operation assisted with classical communication (SLOCC) criterion, relates entanglement families to the interaction length of Hamiltonians. In this manner, we establish a connection between entanglement classification and condensed matter models from a quantum information perspective. Moreover, we introduce a scalable nesting property for the proposed entanglement classification, in which the families for N parties carry over to the N + 1 case. Finally, using techniques from algebraic geometry, we prove that the minimal nontrivial interaction length n for any symmetric state is bounded by .

An invariant asymptotic formula for solutions of second-order linear ODE's

NASA Technical Reports Server (NTRS)

Gingold, H.

1988-01-01

An invariant-matrix technique for the approximate solution of second-order ordinary differential equations (ODEs) of form y-double-prime = phi(x)y is developed analytically and demonstrated. A set of linear transformations for the companion matrix differential system is proposed; the diagonalization procedure employed in the final stage of the asymptotic decomposition is explained; and a scalar formulation of solutions for the ODEs is obtained. Several typical ODEs are analyzed, and it is shown that the Liouville-Green or WKB approximation is a special case of the present formula, which provides an approximation which is valid for the entire interval (0, infinity).

Molecular origin of differences in hole and electron mobility in amorphous Alq3--a multiscale simulation study.

PubMed

Fuchs, Andreas; Steinbrecher, Thomas; Mommer, Mario S; Nagata, Yuki; Elstner, Marcus; Lennartz, Christian

2012-03-28

In order to determine the molecular origin of the difference in electron and hole mobilities of amorphous thin films of Alq(3) (meridional Alq(3) (tris(8-hydroxyquinoline) aluminium)) we performed multiscale simulations covering quantum mechanics, molecular mechanics and lattice models. The study includes realistic disordered morphologies, polarized site energies to describe diagonal disorder, quantum chemically calculated transfer integrals for the off-diagonal disorder, inner sphere reorganization energies and an approximative scheme for outer sphere reorganization energies. Intermolecular transfer rates were calculated via Marcus-theory and mobilities were simulated via kinetic Monte Carlo simulations and by a Master Equation approach. The difference in electron and hole mobility originates from the different localization of charge density in the radical anion (more delocalized) compared to the radical cation (more confined). This results in higher diagonal disorder for holes and less favourable overlap properties for the hole transfer integrals leading to an overall higher electron mobility.

UDU/T/ covariance factorization for Kalman filtering

NASA Technical Reports Server (NTRS)

Thornton, C. L.; Bierman, G. J.

1980-01-01

There has been strong motivation to produce numerically stable formulations of the Kalman filter algorithms because it has long been known that the original discrete-time Kalman formulas are numerically unreliable. Numerical instability can be avoided by propagating certain factors of the estimate error covariance matrix rather than the covariance matrix itself. This paper documents filter algorithms that correspond to the covariance factorization P = UDU(T), where U is a unit upper triangular matrix and D is diagonal. Emphasis is on computational efficiency and numerical stability, since these properties are of key importance in real-time filter applications. The history of square-root and U-D covariance filters is reviewed. Simple examples are given to illustrate the numerical inadequacy of the Kalman covariance filter algorithms; these examples show how factorization techniques can give improved computational reliability.

Tensor-product preconditioners for a space-time discontinuous Galerkin method

NASA Astrophysics Data System (ADS)

Diosady, Laslo T.; Murman, Scott M.

2014-10-01

A space-time discontinuous Galerkin spectral element discretization is presented for direct numerical simulation of the compressible Navier-Stokes equations. An efficient solution technique based on a matrix-free Newton-Krylov method is presented. A diagonalized alternating direction implicit preconditioner is extended to a space-time formulation using entropy variables. The effectiveness of this technique is demonstrated for the direct numerical simulation of turbulent flow in a channel.

Calculation of electronic coupling matrix elements for ground and excited state electron transfer reactions: Comparison of the generalized Mulliken-Hush and block diagonalization methods

NASA Astrophysics Data System (ADS)

Cave, Robert J.; Newton, Marshall D.

1997-06-01

Two independent methods are presented for the nonperturbative calculation of the electronic coupling matrix element (Hab) for electron transfer reactions using ab initio electronic structure theory. The first is based on the generalized Mulliken-Hush (GMH) model, a multistate generalization of the Mulliken Hush formalism for the electronic coupling. The second is based on the block diagonalization (BD) approach of Cederbaum, Domcke, and co-workers. Detailed quantitative comparisons of the two methods are carried out based on results for (a) several states of the system Zn2OH2+ and (b) the low-lying states of the benzene-Cl atom complex and its contact ion pair. Generally good agreement between the two methods is obtained over a range of geometries. Either method can be applied at an arbitrary nuclear geometry and, as a result, may be used to test the validity of the Condon approximation. Examples of nonmonotonic behavior of the electronic coupling as a function of nuclear coordinates are observed for Zn2OH2+. Both methods also yield a natural definition of the effective distance (rDA) between donor (D) and acceptor (A) sites, in contrast to earlier approaches which required independent estimates of rDA, generally based on molecular structure data.

Some Correlation Functions in Matrix Product Ground States of One-Dimensional Two-State Chains

NASA Astrophysics Data System (ADS)

Shariati, Ahmad; Aghamohammadi, Amir; Fatollahi, Amir H.; Khorrami, Mohammad

2014-04-01

Consider one-dimensional chains with nearest neighbour interactions, for which to each site correspond two independent states (say up and down), and the ground state is a matrix product state. It has been shown [23] that for such systems, the ground states are linear combinations of specific vectors which are essentially direct products of specific numbers of ups and downs, symmetrized in a generalized manner. By a generalized manner, it is meant that the coefficient corresponding to the interchange of states of two sites, in not necessarily plus one or minus one, but a phase which depends on the Hamiltonian and the position of the two sites. Such vectors are characterized by a phase χ, the N-th power of which is one (where N is the number of sites), and an integer. Corresponding to χ, there is another integer M which is the smallest positive integer that χM is one. Two classes of correlation functions for such systems (basically correlation functions for such vectors) are calculated. The first class consists of correlation functions of tensor products of one-site diagonal observables; the second class consists of correlation functions of tensor products of less than M one-site observables (but not necessarily diagonal).

Application of wavelet based MFDFA on Mueller matrix images for cervical pre-cancer detection

NASA Astrophysics Data System (ADS)

Zaffar, Mohammad; Pradhan, Asima

2018-02-01

A systematic study has been conducted on application of wavelet based multifractal de-trended fluctuation analysis (MFDFA) on Mueller matrix (MM) images of cervical tissue sections for early cancer detection. Changes in multiple scattering and orientation of fibers are observed by utilizing a discrete wavelet transform (Daubechies) which identifies fluctuations over polynomial trends. Fluctuation profiles, after 9th level decomposition, for all elements of MM qualitatively establish a demarcation of different grades of cancer from normal tissue. Moreover, applying MFDFA on MM images, Hurst exponent profiles for images of MM qualitatively are seen to display differences. In addition, the values of Hurst exponent increase for the diagonal elements of MM with increasing grades of the cervical cancer, while the value for the elements which correspond to linear polarizance decrease. However, for circular polarizance the value increases with increasing grades. These fluctuation profiles reveal the trend of local variation of refractive -indices and along with Hurst exponent profile, may serve as a useful biological metric in the early detection of cervical cancer. The quantitative measurements of Hurst exponent for diagonal and first column (polarizance governing elements) elements which reflect changes in multiple scattering and structural anisotropy in stroma, may be sensitive indicators of pre-cancer.

Statistical image reconstruction from correlated data with applications to PET

PubMed Central

Alessio, Adam; Sauer, Ken; Kinahan, Paul

2008-01-01

Most statistical reconstruction methods for emission tomography are designed for data modeled as conditionally independent Poisson variates. In reality, due to scanner detectors, electronics and data processing, correlations are introduced into the data resulting in dependent variates. In general, these correlations are ignored because they are difficult to measure and lead to computationally challenging statistical reconstruction algorithms. This work addresses the second concern, seeking to simplify the reconstruction of correlated data and provide a more precise image estimate than the conventional independent methods. In general, correlated variates have a large non-diagonal covariance matrix that is computationally challenging to use as a weighting term in a reconstruction algorithm. This work proposes two methods to simplify the use of a non-diagonal covariance matrix as the weighting term by (a) limiting the number of dimensions in which the correlations are modeled and (b) adopting flexible, yet computationally tractable, models for correlation structure. We apply and test these methods with simple simulated PET data and data processed with the Fourier rebinning algorithm which include the one-dimensional correlations in the axial direction and the two-dimensional correlations in the transaxial directions. The methods are incorporated into a penalized weighted least-squares 2D reconstruction and compared with a conventional maximum a posteriori approach. PMID:17921576

Notes on integrable boundary interactions of open SU(4) alternating spin chains

NASA Astrophysics Data System (ADS)

Wu, JunBao

2018-07-01

Ref. [J. High Energy Phys. 1708, 001 (2017)] showed that the planar flavored Ahanory-Bergman-Jafferis-Maldacena (ABJM) theory is integrable in the scalar sector at two-loop order using coordinate Bethe ansatz. A salient feature of this case is that the boundary reflection matrices are anti-diagonal with respect to the chosen basis. In this paper, we relax the coefficients of the boundary terms to be general constants to search for integrable systems among this class. We found that the only integrable boundary interaction at each end of the spin chain aside from the one in ref. [J. High Energy Phys. 1708, 001 (2017)] is the one with vanishing boundary interactions leading to diagonal reflection matrices. We also construct non-supersymmetric planar flavored ABJM theory which leads to trivial boundary interactions at both ends of the open chain from the two-loop anomalous dimension matrix in the scalar sector.

Weighted Discriminative Dictionary Learning based on Low-rank Representation

NASA Astrophysics Data System (ADS)

Chang, Heyou; Zheng, Hao

2017-01-01

Low-rank representation has been widely used in the field of pattern classification, especially when both training and testing images are corrupted with large noise. Dictionary plays an important role in low-rank representation. With respect to the semantic dictionary, the optimal representation matrix should be block-diagonal. However, traditional low-rank representation based dictionary learning methods cannot effectively exploit the discriminative information between data and dictionary. To address this problem, this paper proposed weighted discriminative dictionary learning based on low-rank representation, where a weighted representation regularization term is constructed. The regularization associates label information of both training samples and dictionary atoms, and encourages to generate a discriminative representation with class-wise block-diagonal structure, which can further improve the classification performance where both training and testing images are corrupted with large noise. Experimental results demonstrate advantages of the proposed method over the state-of-the-art methods.

The eigenstate thermalization hypothesis in constrained Hilbert spaces: A case study in non-Abelian anyon chains

NASA Astrophysics Data System (ADS)

Chandran, A.; Schulz, Marc D.; Burnell, F. J.

2016-12-01

Many phases of matter, including superconductors, fractional quantum Hall fluids, and spin liquids, are described by gauge theories with constrained Hilbert spaces. However, thermalization and the applicability of quantum statistical mechanics has primarily been studied in unconstrained Hilbert spaces. In this paper, we investigate whether constrained Hilbert spaces permit local thermalization. Specifically, we explore whether the eigenstate thermalization hypothesis (ETH) holds in a pinned Fibonacci anyon chain, which serves as a representative case study. We first establish that the constrained Hilbert space admits a notion of locality by showing that the influence of a measurement decays exponentially in space. This suggests that the constraints are no impediment to thermalization. We then provide numerical evidence that ETH holds for the diagonal and off-diagonal matrix elements of various local observables in a generic disorder-free nonintegrable model. We also find that certain nonlocal observables obey ETH.

Long-Range Adiabatic Corrections to the Ground Molecular State of Alkali-Metal Dimers.

NASA Astrophysics Data System (ADS)

Marinescu, M.; Dalgarno, A.

1997-04-01

The structure of the long-range limit of the diagonal adiabatic corrections to the ground molecular state of diatomic molecules, may be expressed as a series of inverse powers of internuclear distance, R. The coefficients of this expansion are proportional to the inverse of the nuclear mass. Thus, they may be interpreted as a nuclear mass-dependent corrections to the dispersion coefficients. Using perturbation theory we have calculated the long-range coefficients of the diagonal adiabatic corrections up to the order of R-10. The final expressions are in terms of integrals over imaginary frequencies of products of atomic matrix elements involving Green's functions of complex energy. Thus, in our approach the molecular problem is reduced to an atomic one. Numerical evaluations have been done for all alkali-metal dimers. We acknowledge the support of the U.S. Dept. of Energy.

Modeling anomalous radial transport in kinetic transport codes

NASA Astrophysics Data System (ADS)

Bodi, K.; Krasheninnikov, S. I.; Cohen, R. H.; Rognlien, T. D.

2009-11-01

Anomalous transport is typically the dominant component of the radial transport in magnetically confined plasmas, where the physical origin of this transport is believed to be plasma turbulence. A model is presented for anomalous transport that can be used in continuum kinetic edge codes like TEMPEST, NEO and the next-generation code being developed by the Edge Simulation Laboratory. The model can also be adapted to particle-based codes. It is demonstrated that the model with a velocity-dependent diffusion and convection terms can match a diagonal gradient-driven transport matrix as found in contemporary fluid codes, but can also include off-diagonal effects. The anomalous transport model is also combined with particle drifts and a particle/energy-conserving Krook collision operator to study possible synergistic effects with neoclassical transport. For the latter study, a velocity-independent anomalous diffusion coefficient is used to mimic the effect of long-wavelength ExB turbulence.

Generalized approximate spin projection calculations of effective exchange integrals of the CaMn4O5 cluster in the S1 and S3 states of the oxygen evolving complex of photosystem II.

PubMed

Isobe, H; Shoji, M; Yamanaka, S; Mino, H; Umena, Y; Kawakami, K; Kamiya, N; Shen, J-R; Yamaguchi, K

2014-06-28

Full geometry optimizations followed by the vibrational analysis were performed for eight spin configurations of the CaMn4O4X(H2O)3Y (X = O, OH; Y = H2O, OH) cluster in the S1 and S3 states of the oxygen evolution complex (OEC) of photosystem II (PSII). The energy gaps among these configurations obtained by vertical, adiabatic and adiabatic plus zero-point-energy (ZPE) correction procedures have been used for computation of the effective exchange integrals (J) in the spin Hamiltonian model. The J values are calculated by the (1) analytical method and the (2) generalized approximate spin projection (AP) method that eliminates the spin contamination errors of UB3LYP solutions. Using J values derived from these methods, exact diagonalization of the spin Hamiltonian matrix was carried out, yielding excitation energies and spin densities of the ground and lower-excited states of the cluster. The obtained results for the right (R)- and left (L)-opened structures in the S1 and S3 states are found to be consistent with available optical and magnetic experimental results. Implications of the computational results are discussed in relation to (a) the necessity of the exact diagonalization for computations of reliable energy levels, (b) magneto-structural correlations in the CaMn4O5 cluster of the OEC of PSII, (c) structural symmetry breaking in the S1 and S3 states, and (d) the right- and left-handed scenarios for the O-O bond formation for water oxidation.

Justifying quasiparticle self-consistent schemes via gradient optimization in Baym-Kadanoff theory.

PubMed

Ismail-Beigi, Sohrab

2017-09-27

The question of which non-interacting Green's function 'best' describes an interacting many-body electronic system is both of fundamental interest as well as of practical importance in describing electronic properties of materials in a realistic manner. Here, we study this question within the framework of Baym-Kadanoff theory, an approach where one locates the stationary point of a total energy functional of the one-particle Green's function in order to find the total ground-state energy as well as all one-particle properties such as the density matrix, chemical potential, or the quasiparticle energy spectrum and quasiparticle wave functions. For the case of the Klein functional, our basic finding is that minimizing the length of the gradient of the total energy functional over non-interacting Green's functions yields a set of self-consistent equations for quasiparticles that is identical to those of the quasiparticle self-consistent GW (QSGW) (van Schilfgaarde et al 2006 Phys. Rev. Lett. 96 226402-4) approach, thereby providing an a priori justification for such an approach to electronic structure calculations. In fact, this result is general, applies to any self-energy operator, and is not restricted to any particular approximation, e.g., the GW approximation for the self-energy. The approach also shows that, when working in the basis of quasiparticle states, solving the diagonal part of the self-consistent Dyson equation is of primary importance while the off-diagonals are of secondary importance, a common observation in the electronic structure literature of self-energy calculations. Finally, numerical tests and analytical arguments show that when the Dyson equation produces multiple quasiparticle solutions corresponding to a single non-interacting state, minimizing the length of the gradient translates into choosing the solution with largest quasiparticle weight.

Use of density functional theory orbitals in the GVVPT2 variant of second-order multistate multireference perturbation theory.

PubMed

Hoffmann, Mark R; Helgaker, Trygve

2015-03-05

A new variation of the second-order generalized van Vleck perturbation theory (GVVPT2) for molecular electronic structure is suggested. In contrast to the established procedure, in which CASSCF or MCSCF orbitals are first obtained and subsequently used to define a many-electron model (or reference) space, the use of an orbital space obtained from the local density approximation (LDA) variant of density functional theory is considered. Through a final, noniterative diagonalization of an average Fock matrix within orbital subspaces, quasicanonical orbitals that are otherwise indistinguishable from quasicanonical orbitals obtained from a CASSCF or MCSCF calculation are obtained. Consequently, all advantages of the GVVPT2 method are retained, including use of macroconfigurations to define incomplete active spaces and rigorous avoidance of intruder states. The suggested variant is vetted on three well-known model problems: the symmetric stretching of the O-H bonds in water, the dissociation of N2, and the stretching of ground and excited states C2 to more than twice the equilibrium bond length of the ground state. It is observed that the LDA-based GVVPT2 calculations yield good results, of comparable quality to conventional CASSCF-based calculations. This is true even for the C2 model problem, in which the orbital space for each state was defined by the LDA orbitals. These results suggest that GVVPT2 can be applied to much larger problems than previously accessible.

Influence of container shape on scaling of turbulent fluctuations in convection

NASA Astrophysics Data System (ADS)

Foroozani, Najmeh; Niemela, Joseph J.; Armenio, Vincenzo; Sreenivasan, Katepalli R.

2014-11-01

We perform large-eddy simulations of turbulent convection in a cubic enclosure for Rayleigh numbers 1 ×106 <= Ra <= 1 ×1010 and molecular Prandtl number, Pr = 0 . 7 . The simulations were carried out using a second-order-accurate finite-difference method in which subgrid-scale fluxes of momentum and heat were parametrized using a Lagrangian dynamic Smagorinsky model. The scalings of root-mean-square fluctuations of density and velocity in the cell center with Ra differ significantly from those in cylindrical containers, and are in agreement with laboratory observations by, also using a cell with square cross-section. We find that the time-averaged spatial distributions of the local heat flux and temperature fluctuations are inhomogeneous in the horizontal plane, associated with the forced orientation of the mean wind along either one or the other diagonal. Larger values of the steady-state density (temperature) gradients occur at the mid-plane corners of the diagonal opposite to that of the mean wind, due to the presence of strong counter-rotating circulations.

Detecting many-body-localization lengths with cold atoms

NASA Astrophysics Data System (ADS)

Guo, Xuefei; Li, Xiaopeng

2018-03-01

Considering ultracold atoms in optical lattices, we propose experimental protocols to study many-body-localization (MBL) length and criticality in quench dynamics. Through numerical simulations with exact diagonalization, we show that in the MBL phase the perturbed density profile following a local quench remains exponentially localized in postquench dynamics. The size of this density profile after long-time-dynamics defines a localization length, which tends to diverge at the MBL-to-ergodic transition as we increase the system size. The determined localization transition point agrees with previous exact diagonalization calculations using other diagnostics. Our numerical results provide evidence for violation of the Harris-Chayes bound for the MBL criticality. The critical exponent ν can be extracted from our proposed dynamical procedure, which can then be used directly in experiments to determine whether the Harris-Chayes-bound holds for the MBL transition. These proposed protocols to detect localization criticality are justified by benchmarking to the well-established results for the noninteracting three-dimensional Anderson localization.

Superfluidity or supersolidity as a consequence of off-diagonal long-range order

NASA Astrophysics Data System (ADS)

Shi, Yu

2005-07-01

We present a general derivation of Hess-Fairbank effect or nonclassical rotational inertial (NCRI), i.e., the refusal to rotate with its container, as well as the quantization of angular momentum, as consequences of off-diagonal long-range order (ODLRO) in an interacting Bose system. Afterwards, the path integral formulation of superfluid density is rederived without ignoring the centrifugal potential. Finally and in particular, for a class of variational wave functions used for solid helium, treating the constraint of single-valuedness boundary condition carefully, we show that there is no ODLRO and, especially, demonstrate explicitly that NCRI cannot be possessed in absence of defects, even though there exist zero-point motion and exchange effect.

Performance Theory of Diagonal Conducting Wall Magnetohydrodynamic Accelerators

NASA Technical Reports Server (NTRS)

Litchford, R. J.

2004-01-01

The theoretical performance of diagonal conducting wall crossed-field accelerators is examined on the basis of an infinite segmentation assumption using a cross-plane averaged generalized Ohm s law for a partially ionized gas, including ion slip. The desired accelerator performance relationships are derived from the cross-plane averaged Ohm s law by imposing appropriate configuration and loading constraints. A current-dependent effective voltage drop model is also incorporated to account for cold-wall boundary layer effects, including gasdynamic variations, discharge constriction, and electrode falls. Definition of dimensionless electric fields and current densities leads to the construction of graphical performance diagrams, which further illuminate the rudimentary behavior of crossed-field accelerator operation.

Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation

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

Zhang, Du; Yang, Weitao

An efficient method for calculating excitation energies based on the particle-particle random phase approximation (ppRPA) is presented. Neglecting the contributions from the high-lying virtual states and the low-lying core states leads to the significantly smaller active-space ppRPA matrix while keeping the error to within 0.05 eV from the corresponding full ppRPA excitation energies. The resulting computational cost is significantly reduced and becomes less than the construction of the non-local Fock exchange potential matrix in the self-consistent-field (SCF) procedure. With only a modest number of active orbitals, the original ppRPA singlet-triplet (ST) gaps as well as the low-lying single and doublemore » excitation energies can be accurately reproduced at much reduced computational costs, up to 100 times faster than the iterative Davidson diagonalization of the original full ppRPA matrix. For high-lying Rydberg excitations where the Davidson algorithm fails, the computational savings of active-space ppRPA with respect to the direct diagonalization is even more dramatic. The virtues of the underlying full ppRPA combined with the significantly lower computational cost of the active-space approach will significantly expand the applicability of the ppRPA method to calculate excitation energies at a cost of O(K^{4}), with a prefactor much smaller than a single SCF Hartree-Fock (HF)/hybrid functional calculation, thus opening up new possibilities for the quantum mechanical study of excited state electronic structure of large systems.« less

Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation

DOE PAGES

Zhang, Du; Yang, Weitao

2016-10-13

An efficient method for calculating excitation energies based on the particle-particle random phase approximation (ppRPA) is presented. Neglecting the contributions from the high-lying virtual states and the low-lying core states leads to the significantly smaller active-space ppRPA matrix while keeping the error to within 0.05 eV from the corresponding full ppRPA excitation energies. The resulting computational cost is significantly reduced and becomes less than the construction of the non-local Fock exchange potential matrix in the self-consistent-field (SCF) procedure. With only a modest number of active orbitals, the original ppRPA singlet-triplet (ST) gaps as well as the low-lying single and doublemore » excitation energies can be accurately reproduced at much reduced computational costs, up to 100 times faster than the iterative Davidson diagonalization of the original full ppRPA matrix. For high-lying Rydberg excitations where the Davidson algorithm fails, the computational savings of active-space ppRPA with respect to the direct diagonalization is even more dramatic. The virtues of the underlying full ppRPA combined with the significantly lower computational cost of the active-space approach will significantly expand the applicability of the ppRPA method to calculate excitation energies at a cost of O(K^{4}), with a prefactor much smaller than a single SCF Hartree-Fock (HF)/hybrid functional calculation, thus opening up new possibilities for the quantum mechanical study of excited state electronic structure of large systems.« less

A combined joint diagonalization-MUSIC algorithm for subsurface targets localization

NASA Astrophysics Data System (ADS)

Wang, Yinlin; Sigman, John B.; Barrowes, Benjamin E.; O'Neill, Kevin; Shubitidze, Fridon

2014-06-01

This paper presents a combined joint diagonalization (JD) and multiple signal classification (MUSIC) algorithm for estimating subsurface objects locations from electromagnetic induction (EMI) sensor data, without solving ill-posed inverse-scattering problems. JD is a numerical technique that finds the common eigenvectors that diagonalize a set of multistatic response (MSR) matrices measured by a time-domain EMI sensor. Eigenvalues from targets of interest (TOI) can be then distinguished automatically from noise-related eigenvalues. Filtering is also carried out in JD to improve the signal-to-noise ratio (SNR) of the data. The MUSIC algorithm utilizes the orthogonality between the signal and noise subspaces in the MSR matrix, which can be separated with information provided by JD. An array of theoreticallycalculated Green's functions are then projected onto the noise subspace, and the location of the target is estimated by the minimum of the projection owing to the orthogonality. This combined method is applied to data from the Time-Domain Electromagnetic Multisensor Towed Array Detection System (TEMTADS). Examples of TEMTADS test stand data and field data collected at Spencer Range, Tennessee are analyzed and presented. Results indicate that due to its noniterative mechanism, the method can be executed fast enough to provide real-time estimation of objects' locations in the field.

Multidimensional Coherent Spectroscopy of GaAs Excitons and Quantum Microcavity Polaritons

NASA Astrophysics Data System (ADS)

Wilmer, Brian L.

Light-matter interactions associated with excitons and exciton related complexes are explored in bulk GaAs and semiconductor microcavities using multidimensional coherent spectroscopy (MDCS). This approach provides rich spectra determining quantum excitation pathways, structural influences on the excitons, and coherence times. Polarization, excitation density, and temperature-dependent MDCS is performed on excitons in strained bulk GaAs layers, probing the coherent response for differing amounts of strain. Biaxial tensile strain lifts the degeneracy of heavy-hole and light-hole valence states, leading to an observed splitting of the associated excitons at low temperature. Increasing the strain increases the magnitude of the heavy-/light- hole exciton peak splitting, induces an asymmetry in the off-diagonal interaction coherences, increases the difference in the heavy- and light- hole exciton homogenous linewidths, and increases the inhomogeneous broadening of both exciton species. All results arise from strain-induced variations in the local electronic environment, which is not uniform along the growth direction of the thin layers. For cross-linear polarized excitation, wherein excitonic signals give way to biexcitonic signals, the high-strain sample shows evidence of bound light-, heavy- and mixed- hole biexcitons. 2DCS maps the anticrossing associated with normal mode splitting in a semiconductor microcavity. For a detuning range near zero, it is observed that there are two diagonal features related to the intra-action of exciton-polariton branches and two off-diagonal features related to coherent interaction between the polaritons. At negative detuning, the line shape properties of the diagonal intra-action features are distinguishable and can be associated with cavity-like and exciton-like modes. A biexcitonic companion feature is observed, shifted from the exciton feature by the biexciton binding energy. Closer to zero detuning, all features are enhanced and the diagonal intra-action features become nearly equal in amplitude and linewidth. At positive detuning the exciton-like and cavity-like characteristics return to the diagonal intra-action features. Off-diagonal interaction features exhibit asymmetry in their amplitudes throughout the detuning range. The amplitudes are strongly modulated as the lower polariton branch crosses the bound biexciton energy determined from negatively detuned spectra.

GW study of topological insulators Bi2Se3, Bi2Te3, and Sb2Te3: Beyond the perturbative one-shot approach

NASA Astrophysics Data System (ADS)

Aguilera, Irene; Friedrich, Christoph; Bihlmayer, Gustav; Blügel, Stefan

2013-07-01

We present GW calculations of the topological insulators Bi2Se3, Bi2Te3, and Sb2Te3 within the all-electron full-potential linearized augmented-plane-wave formalism. Quasiparticle effects produce significant qualitative changes in the band structures of these materials when compared to density functional theory (DFT), especially at the Γ point, where band inversion takes place. There, the widely used perturbative one-shot GW approach can produce unphysical band dispersions, as the quasiparticle wave functions are forced to be identical to the noninteracting single-particle states. We show that a treatment beyond the perturbative approach, which incorporates the off-diagonal GW matrix elements and thus enables many-body hybridization to be effective in the quasiparticle wave functions, is crucial in these cases to describe the characteristics of the band inversion around the Γ point in an appropriate way. In addition, this beyond one-shot GW approach allows us to calculate the values of the Z2 topological invariants and compare them with those previously obtained within DFT.

Steady bipartite coherence induced by non-equilibrium environment

NASA Astrophysics Data System (ADS)

Huangfu, Yong; Jing, Jun

2018-01-01

We study the steady state of two coupled two-level atoms interacting with a non-equilibrium environment that consists of two heat baths at different temperatures. Specifically, we analyze four cases with respect to the configuration about the interactions between atoms and heat baths. Using secular approximation, the conventional master equation usually neglects steady-state coherence, even when the system is coupled with a non-equilibrium environment. When employing the master equation with no secular approximation, we find that the system coherence in our model, denoted by the off-diagonal terms in the reduced density matrix spanned by the eigenvectors of the system Hamiltonian, would survive after a long-time decoherence evolution. The absolute value of residual coherence in the system relies on different configurations of interaction channels between the system and the heat baths. We find that a large steady quantum coherence term can be achieved when the two atoms are resonant. The absolute value of quantum coherence decreases in the presence of additional atom-bath interaction channels. Our work sheds new light on the mechanism of steady-state coherence in microscopic quantum systems in non-equilibrium environments.

Boson peak and Ioffe-Regel criterion in amorphous siliconlike materials: The effect of bond directionality.

PubMed

Beltukov, Y M; Fusco, C; Parshin, D A; Tanguy, A

2016-02-01

The vibrational properties of model amorphous materials are studied by combining complete analysis of the vibration modes, dynamical structure factor, and energy diffusivity with exact diagonalization of the dynamical matrix and the kernel polynomial method, which allows a study of very large system sizes. Different materials are studied that differ only by the bending rigidity of the interactions in a Stillinger-Weber modelization used to describe amorphous silicon. The local bending rigidity can thus be used as a control parameter, to tune the sound velocity together with local bonds directionality. It is shown that for all the systems studied, the upper limit of the Boson peak corresponds to the Ioffe-Regel criterion for transverse waves, as well as to a minimum of the diffusivity. The Boson peak is followed by a diffusivity's increase supported by longitudinal phonons. The Ioffe-Regel criterion for transverse waves corresponds to a common characteristic mean-free path of 5-7 Å (which is slightly bigger for longitudinal phonons), while the fine structure of the vibrational density of states is shown to be sensitive to the local bending rigidity.

Exploring the nonequilibrium dynamics of ultracold quantum gases by using numerical tools

NASA Astrophysics Data System (ADS)

Heidrich-Meisner, Fabian

Numerical tools such as exact diagonalization or the density matrix renormalization group method have been vital for the study of the nonequilibrium dynamics of strongly correlated many-body systems. Moreover, they provided unique insight for the interpretation of quantum gas experiments, whenever a direct comparison with theory is possible. By considering the example of the experiment by Ronzheimer et al., in which both an interaction quench and the release of bosons from a trap into an empty optical lattice (sudden expansion) was realized, I discuss several nonequilibrium effects of strongly interacting quantum gases. These include the thermalization of a closed quantum system and its connection to the eigenstate thermalization hypothesis, nonequilibrium mass transport, dynamical fermionization, and transient phenomena such as quantum distillation or dynamical quasicondensation. I highlight the role of integrability in giving rise to ballistic transport in strongly interacting 1D systems and in determining the asymptotic state after a quantum quench. The talk concludes with a perspective on open questions concerning 2D systems and the numerical simulation of their nonequilibrium dynamics. Supported by Deutsche Forschungsgemeinschaft (DFG) via FOR 801.

Dynamical Jahn-Teller effect of fullerene anions

NASA Astrophysics Data System (ADS)

Liu, Dan; Iwahara, Naoya; Chibotaru, Liviu F.

2018-03-01

The dynamical Jahn-Teller effect of C60n - anions (n =1 -5) is studied using the numerical diagonalization of the linear pn⊗8 d Jahn-Teller Hamiltonian with the currently established coupling parameters. It is found that in all anions the Jahn-Teller effect stabilizes the low-spin states, resulting in the violation of Hund's rule. The energy gain due to the Jahn-Teller dynamics is found to be comparable to the static Jahn-Teller stabilization. The Jahn-Teller dynamics influences the thermodynamic properties via strong variation of the density of vibronic states with energy. Thus the large vibronic entropy in the low-spin states enhances the effective spin gap of C603 - quenching the spin crossover. From the calculations of the effective spin gap as a function of the Hund's rule coupling, we found that the latter should amount 40 ±5 meV in order to cope with the violation of Hund's rule and to reproduce the large spin gap. With the obtained numerical solutions, the matrix elements of electronic operators for the low-lying vibronic levels and the vibronic reduction factors are calculated for all anions.

Dynamical Localization for Discrete Anderson Dirac Operators

NASA Astrophysics Data System (ADS)

Prado, Roberto A.; de Oliveira, César R.; Carvalho, Silas L.

2017-04-01

We establish dynamical localization for random Dirac operators on the d-dimensional lattice, with d\\in { 1, 2, 3} , in the three usual regimes: large disorder, band edge and 1D. These operators are discrete versions of the continuous Dirac operators and consist in the sum of a discrete free Dirac operator with a random potential. The potential is a diagonal matrix formed by different scalar potentials, which are sequences of independent and identically distributed random variables according to an absolutely continuous probability measure with bounded density and of compact support. We prove the exponential decay of fractional moments of the Green function for such models in each of the above regimes, i.e., (j) throughout the spectrum at larger disorder, (jj) for energies near the band edges at arbitrary disorder and (jjj) in dimension one, for all energies in the spectrum and arbitrary disorder. Dynamical localization in theses regimes follows from the fractional moments method. The result in the one-dimensional regime contrast with one that was previously obtained for 1D Dirac model with Bernoulli potential.

Hierarchical Equation of Motion Investigation of Decoherence and Relaxation Dynamics in Nonequilibrium Transport through Interacting Quantum Dots

NASA Astrophysics Data System (ADS)

Hartle, Rainer; Cohen, Guy; Reichman, David R.; Millis, Andrew J.

2014-03-01

A recently developed hierarchical quantum master equation approach is used to investigate nonequilibrium electron transport through an interacting double quantum dot system in the regime where the inter-dot coupling is weaker than the coupling to the electrodes. The corresponding eigenstates provide tunneling paths that may interfere constructively or destructively, depending on the energy of the tunneling electrons. Electron-electron interactions are shown to quench these interference effects in bias-voltage dependent ways, leading, in particular, to negative differential resistance, population inversion and an enhanced broadening of resonances in the respective transport characteristics. Relaxation times are found to be very long, and to be correlated with very slow dynamics of the inter-dot coherences (off diagonal density matrix elements). The ability of the hierarchical quantum master equation approach to access very long time scales is crucial for the study of this physics. This work is supported by the National Science Foundation (NSF DMR-1006282 and NSF CHE-1213247), the Yad Hanadiv-Rothschild Foundation (via a Rothschild Fellowship for GC) and the Alexander von Humboldt Foundation (via a Feodor Lynen fellowship for RH).

Global stability and quadratic Hamiltonian structure in Lotka-Volterra and quasi-polynomial systems

NASA Astrophysics Data System (ADS)

Szederkényi, Gábor; Hangos, Katalin M.

2004-04-01

We show that the global stability of quasi-polynomial (QP) and Lotka-Volterra (LV) systems with the well-known logarithmic Lyapunov function is equivalent to the existence of a local generalized dissipative Hamiltonian description of the LV system with a diagonal quadratic form as a Hamiltonian function. The Hamiltonian function can be calculated and the quadratic dissipativity neighborhood of the origin can be estimated by solving linear matrix inequalities.

Exciton States in a Gaussian Confining Potential Well

NASA Astrophysics Data System (ADS)

Xie, Wen-Fang; Gu, Juan

2003-11-01

We consider the problem of an electron-hole pair in a Gaussian confining potential well. This problem is treated within the effective-mass approximation framework using the method of numerical matrix diagonalization. The energy levels of the low-lying states are calculated as a function of the electron-hole effective mass ratio and the size of the confining potential. The project supported by National Natural Science Foundation of China under Grant No. 10275014

G W calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods

DOE PAGES

Pham, T. Anh; Nguyen, Huy -Viet; Rocca, Dario; ...

2013-04-26

Inmore » a recent paper we presented an approach to evaluate quasiparticle energies based on the spectral decomposition of the static dielectric matrix. This method does not require the calculation of unoccupied electronic states or the direct diagonalization of large dielectric matrices, and it avoids the use of plasmon-pole models. The numerical accuracy of the approach is controlled by a single parameter, i.e., the number of eigenvectors used in the spectral decomposition of the dielectric matrix. Here we present a comprehensive validation of the method, encompassing calculations of ionization potentials and electron affinities of various molecules and of band gaps for several crystalline and disordered semiconductors. Lastly, we demonstrate the efficiency of our approach by carrying out G W calculations for systems with several hundred valence electrons.« less

Higgs boson mass corrections in the μ ν SSM with effective potential methods

NASA Astrophysics Data System (ADS)

Zhang, Hai-Bin; Feng, Tai-Fu; Yang, Xiu-Yi; Zhao, Shu-Min; Ning, Guo-Zhu

2017-04-01

To solve the μ problem of the MSSM, the μ from ν supersymmetric standard model (μ ν SSM ) introduces three singlet right-handed neutrino superfields ν^ic, which lead to the mixing of the neutral components of the Higgs doublets with the sneutrinos, producing a relatively large C P -even neutral scalar mass matrix. In this work, we analytically diagonalize the C P -even neutral scalar mass matrix and analyze in detail how the mixing impacts the lightest Higgs boson mass. We also give an approximate expression for the lightest Higgs boson mass. Simultaneously, we consider the radiative corrections to the Higgs boson masses with effective potential methods.

Positron collisions with acetylene calculated using the R-matrix with pseudo-states method

NASA Astrophysics Data System (ADS)

Zhang, Rui; Galiatsatos, Pavlos G.; Tennyson, Jonathan

2011-10-01

Eigenphase sums, total cross sections and differential cross sections are calculated for low-energy collisions of positrons with C2H2. The calculations demonstrate that the use of appropriate pseudo-state expansions very significantly improves the representation of this process giving both realistic eigenphases and cross sections. Differential cross sections are strongly forward peaked in agreement with the measurements. These calculations are computationally very demanding; even with improved procedures for matrix diagonalization, fully converged calculations are too expensive with current computer resources. Nonetheless, the calculations show clear evidence for the formation of a virtual state but no indication that acetylene actually binds a positron at its equilibrium geometry.

Analysis of Modified SMI Method for Adaptive Array Weight Control. M.S. Thesis

NASA Technical Reports Server (NTRS)

Dilsavor, Ronald Louis

1989-01-01

An adaptive array is used to receive a desired signal in the presence of weak interference signals which need to be suppressed. A modified sample matrix inversion (SMI) algorithm controls the array weights. The modification leads to increased interference suppression by subtracting a fraction of the noise power from the diagonal elements of the covariance matrix. The modified algorithm maximizes an intuitive power ratio criterion. The expected values and variances of the array weights, output powers, and power ratios as functions of the fraction and the number of snapshots are found and compared to computer simulation and real experimental array performance. Reduced-rank covariance approximations and errors in the estimated covariance are also described.

Cascaded VLSI Chips Help Neural Network To Learn

NASA Technical Reports Server (NTRS)

Duong, Tuan A.; Daud, Taher; Thakoor, Anilkumar P.

1993-01-01

Cascading provides 12-bit resolution needed for learning. Using conventional silicon chip fabrication technology of VLSI, fully connected architecture consisting of 32 wide-range, variable gain, sigmoidal neurons along one diagonal and 7-bit resolution, electrically programmable, synaptic 32 x 31 weight matrix implemented on neuron-synapse chip. To increase weight nominally from 7 to 13 bits, synapses on chip individually cascaded with respective synapses on another 32 x 32 matrix chip with 7-bit resolution synapses only (without neurons). Cascade correlation algorithm varies number of layers effectively connected into network; adds hidden layers one at a time during learning process in such way as to optimize overall number of neurons and complexity and configuration of network.

Eigensolver for a Sparse, Large Hermitian Matrix

NASA Technical Reports Server (NTRS)

Tisdale, E. Robert; Oyafuso, Fabiano; Klimeck, Gerhard; Brown, R. Chris

2003-01-01

A parallel-processing computer program finds a few eigenvalues in a sparse Hermitian matrix that contains as many as 100 million diagonal elements. This program finds the eigenvalues faster, using less memory, than do other, comparable eigensolver programs. This program implements a Lanczos algorithm in the American National Standards Institute/ International Organization for Standardization (ANSI/ISO) C computing language, using the Message Passing Interface (MPI) standard to complement an eigensolver in PARPACK. [PARPACK (Parallel Arnoldi Package) is an extension, to parallel-processing computer architectures, of ARPACK (Arnoldi Package), which is a collection of Fortran 77 subroutines that solve large-scale eigenvalue problems.] The eigensolver runs on Beowulf clusters of computers at the Jet Propulsion Laboratory (JPL).

Coherent π-electron dynamics of (P)-2,2'-biphenol induced by ultrashort linearly polarized UV pulses: Angular momentum and ring current

NASA Astrophysics Data System (ADS)

Mineo, H.; Lin, S. H.; Fujimura, Y.

2013-02-01

The results of a theoretical investigation of coherent π-electron dynamics for nonplanar (P)-2,2'-biphenol induced by ultrashort linearly polarized UV pulses are presented. Expressions for the time-dependent coherent angular momentum and ring current are derived by using the density matrix method. The time dependence of these coherences is determined by the off-diagonal density matrix element, which can be obtained by solving the coupled equations of motion of the electronic-state density matrix. Dephasing effects on coherent angular momentum and ring current are taken into account within the Markov approximation. The magnitudes of the electronic angular momentum and current are expressed as the sum of expectation values of the corresponding operators in the two phenol rings (L and R rings). Here, L (R) denotes the phenol ring in the left (right)-hand side of (P)-2,2'-biphenol. We define the bond current between the nearest neighbor carbon atoms Ci and Cj as an electric current through a half plane perpendicular to the Ci-Cj bond. The bond current can be expressed in terms of the inter-atomic bond current. The inter-atomic bond current (bond current) depends on the position of the half plane on the bond and has the maximum value at the center. The coherent ring current in each ring is defined by averaging over the bond currents. Since (P)-2,2'-biphenol is nonplanar, the resultant angular momentum is not one-dimensional. Simulations of the time-dependent coherent angular momentum and ring current of (P)-2,2'-biphenol excited by ultrashort linearly polarized UV pulses are carried out using the molecular parameters obtained by the time-dependent density functional theory (TD-DFT) method. Oscillatory behaviors in the time-dependent angular momentum (ring current), which can be called angular momentum (ring current) quantum beats, are classified by the symmetry of the coherent state, symmetric or antisymmetric. The bond current of the bridge bond linking the L and R rings is zero for the symmetric coherent state, while it is nonzero for the antisymmetric coherent state. The magnitudes of ring current and ring current-induced magnetic field are also evaluated, and their possibility as a control parameter in ultrafast switching devices is discussed. The present results give a detailed description of the theoretical treatment reported in our previous paper [H. Mineo, M. Yamaki, Y. Teranish, M. Hayashi, S. H. Lin, and Y. Fujimura, J. Am. Chem. Soc. 134, 14279 (2012), 10.1021/ja3047848].

Coherent π-electron dynamics of (P)-2,2'-biphenol induced by ultrashort linearly polarized UV pulses: angular momentum and ring current.

PubMed

Mineo, H; Lin, S H; Fujimura, Y

2013-02-21

The results of a theoretical investigation of coherent π-electron dynamics for nonplanar (P)-2,2'-biphenol induced by ultrashort linearly polarized UV pulses are presented. Expressions for the time-dependent coherent angular momentum and ring current are derived by using the density matrix method. The time dependence of these coherences is determined by the off-diagonal density matrix element, which can be obtained by solving the coupled equations of motion of the electronic-state density matrix. Dephasing effects on coherent angular momentum and ring current are taken into account within the Markov approximation. The magnitudes of the electronic angular momentum and current are expressed as the sum of expectation values of the corresponding operators in the two phenol rings (L and R rings). Here, L (R) denotes the phenol ring in the left (right)-hand side of (P)-2,2'-biphenol. We define the bond current between the nearest neighbor carbon atoms Ci and Cj as an electric current through a half plane perpendicular to the Ci-Cj bond. The bond current can be expressed in terms of the inter-atomic bond current. The inter-atomic bond current (bond current) depends on the position of the half plane on the bond and has the maximum value at the center. The coherent ring current in each ring is defined by averaging over the bond currents. Since (P)-2,2'-biphenol is nonplanar, the resultant angular momentum is not one-dimensional. Simulations of the time-dependent coherent angular momentum and ring current of (P)-2,2'-biphenol excited by ultrashort linearly polarized UV pulses are carried out using the molecular parameters obtained by the time-dependent density functional theory (TD-DFT) method. Oscillatory behaviors in the time-dependent angular momentum (ring current), which can be called angular momentum (ring current) quantum beats, are classified by the symmetry of the coherent state, symmetric or antisymmetric. The bond current of the bridge bond linking the L and R rings is zero for the symmetric coherent state, while it is nonzero for the antisymmetric coherent state. The magnitudes of ring current and ring current-induced magnetic field are also evaluated, and their possibility as a control parameter in ultrafast switching devices is discussed. The present results give a detailed description of the theoretical treatment reported in our previous paper [H. Mineo, M. Yamaki, Y. Teranish, M. Hayashi, S. H. Lin, and Y. Fujimura, J. Am. Chem. Soc. 134, 14279 (2012)].

Biocontrol of fouling pests: Effect of diversity, identity and density of control agents.

PubMed

Atalah, Javier; Newcombe, Emma M; Zaiko, Anastasija

2016-04-01

Augmentative biocontrol, using native natural enemies, has been suggested as a promising tool to control marine biofouling pests on artificial structures. However, there are still important knowledge gaps to be addressed before biocontrol can be considered as a management tool. In a field experiment on floating marine structures we examined intra- and interspecific consumer interactions among biocontrol agents on different surface orientations. We tested the effect of identity, density and diversity of three invertebrates (the 11-arm seastar Coscinasterias muricata, the sea urchin Evechinus chloroticus and the gastropod Cook's turban Cookia sulcata) to reduce established biofouling and to prevent fouling growth on defouled surfaces. High densities of biocontrol agents were not more effective at fouling control (cover and biomass) than low densities. Nor did multi-species treatments function more effectively than mono-specific ones. However, biocontrol agent identity was important, with the 11-arm seastar and Cook's turban being the most effective at fouling reduction and prevention, respectively. Surface orientation had a strong effect on the effectiveness of control agents, with the best results obtained on vertical compared to diagonal and underside surfaces. This study confirmed the potential of biocontrol as a management tool for marine pest, indicating that identity is more important than richness and density of control agents. It also highlighted the limitations of this approach on diagonal and underside surfaces, where control agents have limited retention ability. Copyright © 2016 Elsevier Ltd. All rights reserved.

An alternative section method for casting and posterior laser welding of metallic frameworks for an implant-supported prosthesis.

PubMed

de Aguiar, Fábio Afrânio; Tiossi, Rodrigo; Rodrigues, Renata Cristina Silveira; Mattos, Maria de Gloria Chiarello; Ribeiro, Ricardo Faria

2009-04-01

The aim of this study was to compare the accuracy of fit of three types of implant-supported frameworks cast in Ni-Cr alloy: specifically, a framework cast as one piece compared to frameworks cast separately in sections to the transverse or the diagonal axis, and later laser welded. Three sets of similar implant-supported frameworks were constructed. The first group of six 3-unit implant-supported frameworks were cast as one piece, the second group of six were sectioned in the transverse axis of the pontic region prior to casting, and the last group of six were sectioned in the diagonal axis of the pontic region prior to casting. The sectioned frameworks were positioned in the matrix (10 N.cm torque) and laser welded. To evaluate passive fit, readings were made with an optical microscope with both screws tightened and with only one-screw tightened. Data were submitted to ANOVA and Tukey-Kramer's test (p < 0.05). When both screws were tightened, no differences were found between the three groups (p > 0.05). In the single-screw-tightened test, with readings made opposite to the tightened side, the group cast as one piece (57.02 +/- 33.48 mum) was significantly different (p < 0.05) from the group sectioned diagonally (18.92 +/- 4.75 microm) but no different (p > 0.05) from the group transversally sectioned (31.42 +/- 20.68 microm). On the tightened side, no significant differences were found between the groups (p > 0.05). Results of this study showed that casting diagonally sectioned frameworks lowers misfit levels of prosthetic implant-supported frameworks and also improves the levels of passivity to the same frameworks when compared to structures cast as one piece.

Static holes in the geometrically frustrated bow-tie ladder

NASA Astrophysics Data System (ADS)

Martins, George B.; Brenig, Wolfram

2008-10-01

We investigate the doping of a geometrically frustrated spin ladder with static holes by a complementary approach using exact diagonalization and quantum dimers. Results for thermodynamic properties, the singlet density of states, the hole-binding energy and the spin correlations will be presented. For the undoped systems the ground state is non-degenerate, with translationally invariant nearest-neighbor spin correlations. For the doped case, we find that static holes polarize their vicinity through a localization of singlets, reducing the frustration. This polarization induces short range repulsive forces between two holes and an oscillatory behavior of the long range two-hole energy. For most quantities investigated, we find very good agreement between the quantum dimer approach and the results from exact diagonalization.

Wavelets and the squeezed states of quantum optics

NASA Technical Reports Server (NTRS)

Defacio, B.

1992-01-01

Wavelets are new mathematical objects which act as 'designer trigonometric functions.' To obtain a wavelet, the original function space of finite energy signals is generalized to a phase-space, and the translation operator in the original space has a scale change in the new variable adjoined to the translation. Localization properties in the phase-space can be improved and unconditional bases are obtained for a broad class of function and distribution spaces. Operators in phase space are 'almost diagonal' instead of the traditional condition of being diagonal in the original function space. These wavelets are applied to the squeezed states of quantum optics. The scale change required for a quantum wavelet is shown to be a Yuen squeeze operator acting on an arbitrary density operator.

Vibrational dynamics and boson peak in a supercooled polydisperse liquid.

PubMed

Abraham, Sneha Elizabeth; Bagchi, Biman

2010-03-01

Vibrational density of states (VDOS) in a supercooled polydisperse liquid is computed by diagonalizing the Hessian matrix evaluated at the potential energy minima for systems with different values of polydispersity. An increase in polydispersity leads to an increase in the relative population of localized high-frequency modes. At low frequencies, the density of states shows an excess compared to the Debye squared-frequency law, which has been identified with the boson peak. The height of the boson peak increases with polydispersity and shows a rather narrow sensitivity to changes in temperature. While the modes comprising the boson peak appear to be largely delocalized, there is a sharp drop in the participation ratio of the modes that exist just below the boson peak indicative of the quasilocalized nature of the low-frequency vibrations. Study of the difference spectrum at two different polydispersity reveals that the increase in the height of boson peak is due to a population shift from modes with frequencies above the maximum in the VDOS to that below the maximum, indicating an increase in the fraction of the unstable modes in the system. The latter is further supported by the facilitation of the observed dynamics by polydispersity. Since the strength of the liquid increases with polydispersity, the present result provides an evidence that the intensity of boson peak correlates positively with the strength of the liquid, as observed earlier in many experimental systems.

Multi-Target Angle Tracking Algorithm for Bistatic MIMO Radar Based on the Elements of the Covariance Matrix

PubMed Central

Zhang, Zhengyan; Zhang, Jianyun; Zhou, Qingsong; Li, Xiaobo

2018-01-01

In this paper, we consider the problem of tracking the direction of arrivals (DOA) and the direction of departure (DOD) of multiple targets for bistatic multiple-input multiple-output (MIMO) radar. A high-precision tracking algorithm for target angle is proposed. First, the linear relationship between the covariance matrix difference and the angle difference of the adjacent moment was obtained through three approximate relations. Then, the proposed algorithm obtained the relationship between the elements in the covariance matrix difference. On this basis, the performance of the algorithm was improved by averaging the covariance matrix element. Finally, the least square method was used to estimate the DOD and DOA. The algorithm realized the automatic correlation of the angle and provided better performance when compared with the adaptive asymmetric joint diagonalization (AAJD) algorithm. The simulation results demonstrated the effectiveness of the proposed algorithm. The algorithm provides the technical support for the practical application of MIMO radar. PMID:29518957

Multi-Target Angle Tracking Algorithm for Bistatic Multiple-Input Multiple-Output (MIMO) Radar Based on the Elements of the Covariance Matrix.

PubMed

Zhang, Zhengyan; Zhang, Jianyun; Zhou, Qingsong; Li, Xiaobo

2018-03-07

In this paper, we consider the problem of tracking the direction of arrivals (DOA) and the direction of departure (DOD) of multiple targets for bistatic multiple-input multiple-output (MIMO) radar. A high-precision tracking algorithm for target angle is proposed. First, the linear relationship between the covariance matrix difference and the angle difference of the adjacent moment was obtained through three approximate relations. Then, the proposed algorithm obtained the relationship between the elements in the covariance matrix difference. On this basis, the performance of the algorithm was improved by averaging the covariance matrix element. Finally, the least square method was used to estimate the DOD and DOA. The algorithm realized the automatic correlation of the angle and provided better performance when compared with the adaptive asymmetric joint diagonalization (AAJD) algorithm. The simulation results demonstrated the effectiveness of the proposed algorithm. The algorithm provides the technical support for the practical application of MIMO radar.

Computer Aided Detection of Microcalcifications Utilizing Texture Analysis

DTIC Science & Technology

1995-12-01

encouraging results using features derived from the first moment of the power spectrum of the region[13]. Chitre, et al. and Kocur have made use of...are largely concentrated around the main diagonal. For the example C matrix in Figure 3.11, the ASM value is 0.0972. Previous work by Kocur [17] and...Patterson AFB OH, 1994. BIB-1 16. Hoffmeister, Jeffery W. Personal interviews, May-Nov 1995. Aerospace Physician. AL/CFHV, Wright-Patterson AFB,OH. 17. Kocur

Tensorial Calibration. 2. Second Order Tensorial Calibration.

DTIC Science & Technology

1987-10-12

index is repeated more than once only in one side of an equation, it implies a summation over the index valid range. 12 To avoid confusion of terms...and higher order tensor, the rank can be higher than the maximum dimensionality. 13 ,ON 6 LINEAR SECOND ORDER TENSORIAL CALIBRATION MODEL From...these equations are valid only if all the elements of the diagonal matrix B3 are non-zero because its inverse (-1) must be computed. This implies that M

Generalized Eigenvalues for pairs on heritian matrices

NASA Technical Reports Server (NTRS)

Rublein, George

1988-01-01

A study was made of certain special cases of a generalized eigenvalue problem. Let A and B be nxn matrics. One may construct a certain polynomial, P(A,B, lambda) which specializes to the characteristic polynomial of B when A equals I. In particular, when B is hermitian, that characteristic polynomial, P(I,B, lambda) has real roots, and one can ask: are the roots of P(A,B, lambda) real when B is hermitian. We consider the case where A is positive definite and show that when N equals 3, the roots are indeed real. The basic tools needed in the proof are Shur's theorem on majorization for eigenvalues of hermitian matrices and the interlacing theorem for the eigenvalues of a positive definite hermitian matrix and one of its principal (n-1)x(n-1) minors. The method of proof first reduces the general problem to one where the diagonal of B has a certain structure: either diag (B) = diag (1,1,1) or diag (1,1,-1), or else the 2 x 2 principal minors of B are all 1. According as B has one of these three structures, we use an appropriate method to replace A by a positive diagonal matrix. Since it can be easily verified that P(D,B, lambda) has real roots, the result follows. For other configurations of B, a scaling and a continuity argument are used to prove the result in general.

Minutia Tensor Matrix: A New Strategy for Fingerprint Matching

PubMed Central

Fu, Xiang; Feng, Jufu

2015-01-01

Establishing correspondences between two minutia sets is a fundamental issue in fingerprint recognition. This paper proposes a new tensor matching strategy. First, the concept of minutia tensor matrix (simplified as MTM) is proposed. It describes the first-order features and second-order features of a matching pair. In the MTM, the diagonal elements indicate similarities of minutia pairs and non-diagonal elements indicate pairwise compatibilities between minutia pairs. Correct minutia pairs are likely to establish both large similarities and large compatibilities, so they form a dense sub-block. Minutia matching is then formulated as recovering the dense sub-block in the MTM. This is a new tensor matching strategy for fingerprint recognition. Second, as fingerprint images show both local rigidity and global nonlinearity, we design two different kinds of MTMs: local MTM and global MTM. Meanwhile, a two-level matching algorithm is proposed. For local matching level, the local MTM is constructed and a novel local similarity calculation strategy is proposed. It makes full use of local rigidity in fingerprints. For global matching level, the global MTM is constructed to calculate similarities of entire minutia sets. It makes full use of global compatibility in fingerprints. Proposed method has stronger description ability and better robustness to noise and nonlinearity. Experiments conducted on Fingerprint Verification Competition databases (FVC2002 and FVC2004) demonstrate the effectiveness and the efficiency. PMID:25822489

Factorized three-body S-matrix restrained by the Yang–Baxter equation and quantum entanglements

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

Yu, Li-Wei, E-mail: NKyulw@gmail.com; Zhao, Qing, E-mail: qzhaoyuping@bit.edu.cn; Ge, Mo-Lin, E-mail: geml@nankai.edu.cn

2014-09-15

This paper investigates the physical effects of the Yang–Baxter equation (YBE) to quantum entanglements through the 3-body S-matrix in entangling parameter space. The explicit form of 3-body S-matrix Ř{sub 123}(θ,φ) based on the 2-body S-matrices is given due to the factorization condition of YBE. The corresponding chain Hamiltonian has been obtained and diagonalized, also the Berry phase for 3-body system is given. It turns out that by choosing different spectral parameters the Ř(θ,φ)-matrix gives GHZ and W states respectively. The extended 1-D Kitaev toy model has been derived. Examples of the role of the model in entanglement transfer are discussed.more » - Highlights: • We give the relation between 3-body S-matrix and 3-qubit entanglement. • The relation between 3-qubit and 2-qubit entanglements is investigated via YBE. • 1D Kitaev toy model is derived by the Type-II solution of YBE. • The condition of YBE kills the “Zero boundary mode” in our chain model.« less

Face verification with balanced thresholds.

PubMed

Yan, Shuicheng; Xu, Dong; Tang, Xiaoou

2007-01-01

The process of face verification is guided by a pre-learned global threshold, which, however, is often inconsistent with class-specific optimal thresholds. It is, hence, beneficial to pursue a balance of the class-specific thresholds in the model-learning stage. In this paper, we present a new dimensionality reduction algorithm tailored to the verification task that ensures threshold balance. This is achieved by the following aspects. First, feasibility is guaranteed by employing an affine transformation matrix, instead of the conventional projection matrix, for dimensionality reduction, and, hence, we call the proposed algorithm threshold balanced transformation (TBT). Then, the affine transformation matrix, constrained as the product of an orthogonal matrix and a diagonal matrix, is optimized to improve the threshold balance and classification capability in an iterative manner. Unlike most algorithms for face verification which are directly transplanted from face identification literature, TBT is specifically designed for face verification and clarifies the intrinsic distinction between these two tasks. Experiments on three benchmark face databases demonstrate that TBT significantly outperforms the state-of-the-art subspace techniques for face verification.

Le Châtelier reciprocal relations and the mechanical analog

NASA Astrophysics Data System (ADS)

Gilmore, Robert

1983-08-01

Le Châtelier's principle is discussed carefully in terms of two sets of simple thermodynamic examples. The principle is then formulated quantitatively for general thermodynamic systems. The formulation is in terms of a perturbation-response matrix, the Le Châtelier matrix [L]. Le Châtelier's principle is contained in the diagonal elements of this matrix, all of which exceed one. These matrix elements describe the response of a system to a perturbation of either its extensive or intensive variables. These response ratios are inverses of each other. The Le Châtelier matrix is symmetric, so that a new set of thermodynamic reciprocal relations is derived. This quantitative formulation is illustrated by a single simple example which includes the original examples and shows the reciprocities among them. The assumptions underlying this new quantitative formulation of Le Châtelier's principle are general and applicable to a wide variety of nonthermodynamic systems. Le Châtelier's principle is formulated quantitatively for mechanical systems in static equilibrium, and mechanical examples of this formulation are given.

A finite element code for modelling tracer transport in a non-isothermal two-phase flow system for CO2 geological storage characterization

NASA Astrophysics Data System (ADS)

Tong, F.; Niemi, A. P.; Yang, Z.; Fagerlund, F.; Licha, T.; Sauter, M.

2011-12-01

This paper presents a new finite element method (FEM) code for modeling tracer transport in a non-isothermal two-phase flow system. The main intended application is simulation of the movement of so-called novel tracers for the purpose of characterization of geologically stored CO2 and its phase partitioning and migration in deep saline formations. The governing equations are based on the conservation of mass and energy. Among the phenomena accounted for are liquid-phase flow, gas flow, heat transport and the movement of the novel tracers. The movement of tracers includes diffusion and the advection associated with the gas and liquid flow. The temperature, gas pressure, suction, concentration of tracer in liquid phase and concentration of tracer in gas phase are chosen as the five primary variables. Parameters such as the density, viscosity, thermal expansion coefficient are expressed in terms of the primary variables. The governing equations are discretized in space using the Galerkin finite element formulation, and are discretized in time by one-dimensional finite difference scheme. This leads to an ill-conditioned FEM equation that has many small entries along the diagonal of the non-symmetric coefficient matrix. In order to deal with the problem of non-symmetric ill-conditioned matrix equation, special techniques are introduced . Firstly, only nonzero elements of the matrix need to be stored. Secondly, it is avoided to directly solve the whole large matrix. Thirdly, a strategy has been used to keep the diversity of solution methods in the calculation process. Additionally, an efficient adaptive mesh technique is included in the code in order to track the wetting front. The code has been validated against several classical analytical solutions, and will be applied for simulating the CO2 injection experiment to be carried out at the Heletz site, Israel, as part of the EU FP7 project MUSTANG.

The neutrino–neutrino interaction effects in supernovae: The point of view from the ‘matter’ basis

DOE PAGES

Galais, Sebastien; Kneller, James; Volpe, Cristina

2012-01-19

We consider the Hamiltonian for neutrino oscillations in matter in the case of arbitrary potentials including off-diagonal complex terms. We derive the expressions for the corresponding Hamiltonian in the basis of the instantaneous eigenstates in matter, in terms of quantities one can derive from the flavor-basis Hamiltonian and its derivative, for an arbitrary number of neutrino flavors. We make our expressions explicit for the two-neutrino flavor case and apply our results to the neutrino propagation in core-collapse supernovae where the Hamiltonian includes both coupling to matter and to neutrinos. We show that the neutrino flavor evolution depends on the mixingmore » matrix derivatives involving not only the derivative of the matter mixing angles but also of the phases. In particular, we point out the important role of the phase derivatives, that appear due to the neutrino-neutrino interaction, and show how it can cause an oscillating degeneracy between the diagonal elements of the Hamiltonian in the basis of the eigenstates in matter. Lastly, our results also reveal that the end of the synchronization regime is due to a rapid increase of the phase derivative and identify the condition to be fulfilled for the onset of bipolar oscillations involving both the off-diagonal neutrino-neutrino interaction contributions and the vacuum terms.« less

Analysis of modified SMI method for adaptive array weight control

NASA Technical Reports Server (NTRS)

Dilsavor, R. L.; Moses, R. L.

1989-01-01

An adaptive array is applied to the problem of receiving a desired signal in the presence of weak interference signals which need to be suppressed. A modification, suggested by Gupta, of the sample matrix inversion (SMI) algorithm controls the array weights. In the modified SMI algorithm, interference suppression is increased by subtracting a fraction F of the noise power from the diagonal elements of the estimated covariance matrix. Given the true covariance matrix and the desired signal direction, the modified algorithm is shown to maximize a well-defined, intuitive output power ratio criterion. Expressions are derived for the expected value and variance of the array weights and output powers as a function of the fraction F and the number of snapshots used in the covariance matrix estimate. These expressions are compared with computer simulation and good agreement is found. A trade-off is found to exist between the desired level of interference suppression and the number of snapshots required in order to achieve that level with some certainty. The removal of noise eigenvectors from the covariance matrix inverse is also discussed with respect to this application. Finally, the type and severity of errors which occur in the covariance matrix estimate are characterized through simulation.

A comparison of SuperLU solvers on the intel MIC architecture

NASA Astrophysics Data System (ADS)

Tuncel, Mehmet; Duran, Ahmet; Celebi, M. Serdar; Akaydin, Bora; Topkaya, Figen O.

2016-10-01

In many science and engineering applications, problems may result in solving a sparse linear system AX=B. For example, SuperLU_MCDT, a linear solver, was used for the large penta-diagonal matrices for 2D problems and hepta-diagonal matrices for 3D problems, coming from the incompressible blood flow simulation (see [1]). It is important to test the status and potential improvements of state-of-the-art solvers on new technologies. In this work, sequential, multithreaded and distributed versions of SuperLU solvers (see [2]) are examined on the Intel Xeon Phi coprocessors using offload programming model at the EURORA cluster of CINECA in Italy. We consider a portfolio of test matrices containing patterned matrices from UFMM ([3]) and randomly located matrices. This architecture can benefit from high parallelism and large vectors. We find that the sequential SuperLU benefited up to 45 % performance improvement from the offload programming depending on the sparse matrix type and the size of transferred and processed data.

Asymmetric color image encryption based on singular value decomposition

NASA Astrophysics Data System (ADS)

Yao, Lili; Yuan, Caojin; Qiang, Junjie; Feng, Shaotong; Nie, Shouping

2017-02-01

A novel asymmetric color image encryption approach by using singular value decomposition (SVD) is proposed. The original color image is encrypted into a ciphertext shown as an indexed image by using the proposed method. The red, green and blue components of the color image are subsequently encoded into a complex function which is then separated into U, S and V parts by SVD. The data matrix of the ciphertext is obtained by multiplying orthogonal matrices U and V while implementing phase-truncation. Diagonal entries of the three diagonal matrices of the SVD results are abstracted and scrambling combined to construct the colormap of the ciphertext. Thus, the encrypted indexed image covers less space than the original image. For decryption, the original color image cannot be recovered without private keys which are obtained from phase-truncation and the orthogonality of V. Computer simulations are presented to evaluate the performance of the proposed algorithm. We also analyze the security of the proposed system.

R4 terms in supergravities via T -duality constraint

NASA Astrophysics Data System (ADS)

Razaghian, Hamid; Garousi, Mohammad R.

2018-05-01

It has been speculated in the literature that the effective actions of string theories at any order of α' should be invariant under the Buscher rules plus their higher covariant-derivative corrections. This may be used as a constraint to find effective actions at any order of α', in particular, the metric, the B -field, and the dilaton couplings in supergravities at order α'3 up to an overall factor. For the simple case of zero B -field and diagonal metric in which we have done the calculations explicitly, we have found that the constraint fixes almost all of the seven independent Riemann curvature couplings. There is only one term which is not fixed, because when metric is diagonal, the reduction of two R4 terms becomes identical. The Riemann curvature couplings that the T -duality constraint produces for both type II and heterotic theories are fully consistent with the existing couplings in the literature which have been found by the S-matrix and by the sigma-model approaches.

Quantum Entanglement and the Topological Order of Fractional Hall States

NASA Astrophysics Data System (ADS)

Rezayi, Edward

2015-03-01

Fractional quantum Hall states or, more generally, topological phases of matter defy Landau classification based on order parameter and broken symmetry. Instead they have been characterized by their topological order. Quantum information concepts, such as quantum entanglement, appear to provide the most efficient method of detecting topological order solely from the knowledge of the ground state wave function. This talk will focus on real-space bi-partitioning of quantum Hall states and will present both exact diagonalization and quantum Monte Carlo studies of topological entanglement entropy in various geometries. Results on the torus for non-contractible cuts are quite rich and, through the use of minimum entropy states, yield the modular S-matrix and hence uniquely determine the topological order, as shown in recent literature. Concrete examples of minimum entropy states from known quantum Hall wave functions and their corresponding quantum numbers, used in exact diagonalizations, will be given. In collaboration with Clare Abreu and Raul Herrera. Supported by DOE Grant DE-SC0002140.

Performance optimization of spectral amplitude coding OCDMA system using new enhanced multi diagonal code

NASA Astrophysics Data System (ADS)

Imtiaz, Waqas A.; Ilyas, M.; Khan, Yousaf

2016-11-01

This paper propose a new code to optimize the performance of spectral amplitude coding-optical code division multiple access (SAC-OCDMA) system. The unique two-matrix structure of the proposed enhanced multi diagonal (EMD) code and effective correlation properties, between intended and interfering subscribers, significantly elevates the performance of SAC-OCDMA system by negating multiple access interference (MAI) and associated phase induce intensity noise (PIIN). Performance of SAC-OCDMA system based on the proposed code is thoroughly analyzed for two detection techniques through analytic and simulation analysis by referring to bit error rate (BER), signal to noise ratio (SNR) and eye patterns at the receiving end. It is shown that EMD code while using SDD technique provides high transmission capacity, reduces the receiver complexity, and provides better performance as compared to complementary subtraction detection (CSD) technique. Furthermore, analysis shows that, for a minimum acceptable BER of 10-9 , the proposed system supports 64 subscribers at data rates of up to 2 Gbps for both up-down link transmission.

Line mixing in a N2-broadened CO2 Q branch observed with a tunable diode laser

NASA Technical Reports Server (NTRS)

Gentry, Bruce; Strow, L. Larrabee

1987-01-01

Line-mixing effects have been observed in the infrared Q branch of the (11/1/0,03/1/0)I-00/0/0 band of CO2 at 2076/cm. A tunable diode laser spectrometer was used to record spectra of CO2 broadened by N2 and O2 at total pressures ranging from 100 to 720 torr. The observed absorption coefficients are up to 65 percent lower than those calculated using an isolated Lorentzian line approximation. A simple energy gap scaling law is used to determine the off-diagonal relaxation matrix elements from the known pressure-broadening coefficients. The spectra calculated using these matrix elements reproduces the observed absorption coefficients to within several percent.

Universality of quantum information in chaotic CFTs

NASA Astrophysics Data System (ADS)

Lashkari, Nima; Dymarsky, Anatoly; Liu, Hong

2018-03-01

We study the Eigenstate Thermalization Hypothesis (ETH) in chaotic conformal field theories (CFTs) of arbitrary dimensions. Assuming local ETH, we compute the reduced density matrix of a ball-shaped subsystem of finite size in the infinite volume limit when the full system is an energy eigenstate. This reduced density matrix is close in trace distance to a density matrix, to which we refer as the ETH density matrix, that is independent of all the details of an eigenstate except its energy and charges under global symmetries. In two dimensions, the ETH density matrix is universal for all theories with the same value of central charge. We argue that the ETH density matrix is close in trace distance to the reduced density matrix of the (micro)canonical ensemble. We support the argument in higher dimensions by comparing the Von Neumann entropy of the ETH density matrix with the entropy of a black hole in holographic systems in the low temperature limit. Finally, we generalize our analysis to the coherent states with energy density that varies slowly in space, and show that locally such states are well described by the ETH density matrix.

Exchange potential from the common energy denominator approximation for the Kohn-Sham Green's function: Application to (hyper)polarizabilities of molecular chains

NASA Astrophysics Data System (ADS)

Grüning, M.; Gritsenko, O. V.; Baerends, E. J.

2002-04-01

An approximate Kohn-Sham (KS) exchange potential vxσCEDA is developed, based on the common energy denominator approximation (CEDA) for the static orbital Green's function, which preserves the essential structure of the density response function. vxσCEDA is an explicit functional of the occupied KS orbitals, which has the Slater vSσ and response vrespσCEDA potentials as its components. The latter exhibits the characteristic step structure with "diagonal" contributions from the orbital densities |ψiσ|2, as well as "off-diagonal" ones from the occupied-occupied orbital products ψiσψj(≠1)σ*. Comparison of the results of atomic and molecular ground-state CEDA calculations with those of the Krieger-Li-Iafrate (KLI), exact exchange (EXX), and Hartree-Fock (HF) methods show, that both KLI and CEDA potentials can be considered as very good analytical "closure approximations" to the exact KS exchange potential. The total CEDA and KLI energies nearly coincide with the EXX ones and the corresponding orbital energies ɛiσ are rather close to each other for the light atoms and small molecules considered. The CEDA, KLI, EXX-ɛiσ values provide the qualitatively correct order of ionizations and they give an estimate of VIPs comparable to that of the HF Koopmans' theorem. However, the additional off-diagonal orbital structure of vxσCEDA appears to be essential for the calculated response properties of molecular chains. KLI already considerably improves the calculated (hyper)polarizabilities of the prototype hydrogen chains Hn over local density approximation (LDA) and standard generalized gradient approximations (GGAs), while the CEDA results are definitely an improvement over the KLI ones. The reasons of this success are the specific orbital structures of the CEDA and KLI response potentials, which produce in an external field an ultranonlocal field-counteracting exchange potential.

D4Z - a new renumbering for iterative solution of ground-water flow and solute- transport equations

USGS Publications Warehouse

Kipp, K.L.; Russell, T.F.; Otto, J.S.

1992-01-01

D4 zig-zag (D4Z) is a new renumbering scheme for producing a reduced matrix to be solved by an incomplete LU preconditioned, restarted conjugate-gradient iterative solver. By renumbering alternate diagonals in a zig-zag fashion, a very low sensitivity of convergence rate to renumbering direction is obtained. For two demonstration problems involving groundwater flow and solute transport, iteration counts are related to condition numbers and spectra of the reduced matrices.

Bethe states of the trigonometric SU(3) spin chain with generic open boundaries

NASA Astrophysics Data System (ADS)

Sun, Pei; Xin, Zhirong; Qiao, Yi; Wen, Fakai; Hao, Kun; Cao, Junpeng; Li, Guang-Liang; Yang, Tao; Yang, Wen-Li; Shi, Kangjie

2018-06-01

By combining the algebraic Bethe ansatz and the off-diagonal Bethe ansatz, we investigate the trigonometric SU (3) model with generic open boundaries. The eigenvalues of the transfer matrix are given in terms of an inhomogeneous T - Q relation, and the corresponding eigenstates are expressed in terms of nested Bethe-type eigenstates which have well-defined homogeneous limit. This exact solution provides a basis for further analyzing the thermodynamic properties and correlation functions of the anisotropic models associated with higher rank algebras.

Exceptional point in a simple textbook example

NASA Astrophysics Data System (ADS)

Fernández, Francisco M.

2018-07-01

We propose to introduce the concept of exceptional points in intermediate courses on mathematics and classical mechanics by means of simple textbook examples. The first one is an ordinary second-order differential equation with constant coefficients. The second one is the well-known damped harmonic oscillator. From a strict mathematical viewpoint both are the same problem that enables one to connect the occurrence of linearly dependent exponential solutions with a defective matrix which cannot be diagonalized but can be transformed into a Jordan canonical form.

Special Technology Area Review on Displays. Report of Department of Defense Advisory Group on Electron Devices Working Group C (Electro-Optics)

DTIC Science & Technology

2004-03-01

mirror device ( DMD ) for C4ISR applications, the IBM 9.2 megapixel 22-in. diagonal active matrix liquid crystal display (AMLCD) monitor for data...FED, VFD, OLED and a variety of microdisplays (uD, comprising uLCD, uOLED, DMD and other MEMs) (see glossary). 3 CDT = cathode display tubes (used in...than SVGA, greater battery life and brightness, decreased weight and thickness, electromagnetic interference (EMI), and development of video

Joint Diagonalization Applied to the Detection and Discrimination of Unexploded Ordnance

DTIC Science & Technology

2012-08-01

center (Das et al., 1990; Barrow and Nelson, 2001; Bell et al., 2001; Pasion and Oldenburg , 2001; Zhang et al., 2003; Smith and Mor- rison, 2004; Tarokh et...matrix for the complete transmitter/receiver ar- ray by tiling all the Nr × Nt available samples of expression 5: S ¼ GscUlΛ̇lUTl ðGprÞT...L. R., and D. W. Oldenburg , 2001, A discrimination algorithm for UXO using time-domain electromagnetics: Journal of Environmental and Engineering

Validity of the classical monte carlo method to model the magnetic properties of a large transition-metal cluster: Mn19.

PubMed

Lima, Nicola; Caneschi, Andrea; Gatteschi, Dante; Kritikos, Mikael; Westin, L Gunnar

2006-03-20

The susceptibility of the large transition-metal cluster [Mn19O12(MOE)14(MOEH)10].MOEH (MOE = OC2H2O-CH3) has been fitted through classical Monte Carlo simulation, and an estimation of the exchange coupling constants has been done. With these results, it has been possible to perform a full-matrix diagonalization of the cluster core, which was used to provide information on the nature of the low-lying levels.

Automated Change Detection for Synthetic Aperture Sonar

DTIC Science & Technology

2014-01-01

channels, respectively. The canonical coordinates of x and y are defined as u = FHR−1/2xx x v = GHR−1/2yy y where F and G are the mapping matrices...containing the left and right singular vectors of the coherence matrix C, respectively. The canonical coordinate vectors u and v share the diagonal cross...feature set. The coherent change information between canonical coordinates v and u can be calculated using the residual, v −Ku, owing to the fact that

Wavelet multiresolution analyses adapted for the fast solution of boundary value ordinary differential equations

NASA Technical Reports Server (NTRS)

Jawerth, Bjoern; Sweldens, Wim

1993-01-01

We present ideas on how to use wavelets in the solution of boundary value ordinary differential equations. Rather than using classical wavelets, we adapt their construction so that they become (bi)orthogonal with respect to the inner product defined by the operator. The stiffness matrix in a Galerkin method then becomes diagonal and can thus be trivially inverted. We show how one can construct an O(N) algorithm for various constant and variable coefficient operators.

Hubbard physics in the symmetric half-filled periodic anderson-hubbard model

NASA Astrophysics Data System (ADS)

Hagymási, I.; Itai, K.; Sólyom, J.

2013-05-01

Two very different methods — exact diagonalization on finite chains and a variational method — are used to study the possibility of a metal-insulator transition in the symmetric half-filled periodic Anderson-Hubbard model. With this aim we calculate the density of doubly occupied d sites ( gn d ) as a function of various parameters. In the absence of on-site Coulomb interaction ( U f ) between f electrons, the two methods yield similar results. The double occupancy of d levels remains always finite just as in the one-dimensional Hubbard model. Exact diagonalization on finite chains gives the same result for finite U f , while the Gutzwiller method leads to a Brinkman-Rice transition at a critical value ( U {/d c }), which depends on U f and V.

A Distributed-Memory Package for Dense Hierarchically Semi-Separable Matrix Computations Using Randomization

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

Rouet, François-Henry; Li, Xiaoye S.; Ghysels, Pieter

In this paper, we present a distributed-memory library for computations with dense structured matrices. A matrix is considered structured if its off-diagonal blocks can be approximated by a rank-deficient matrix with low numerical rank. Here, we use Hierarchically Semi-Separable (HSS) representations. Such matrices appear in many applications, for example, finite-element methods, boundary element methods, and so on. Exploiting this structure allows for fast solution of linear systems and/or fast computation of matrix-vector products, which are the two main building blocks of matrix computations. The compression algorithm that we use, that computes the HSS form of an input dense matrix, reliesmore » on randomized sampling with a novel adaptive sampling mechanism. We discuss the parallelization of this algorithm and also present the parallelization of structured matrix-vector product, structured factorization, and solution routines. The efficiency of the approach is demonstrated on large problems from different academic and industrial applications, on up to 8,000 cores. Finally, this work is part of a more global effort, the STRUctured Matrices PACKage (STRUMPACK) software package for computations with sparse and dense structured matrices. Hence, although useful on their own right, the routines also represent a step in the direction of a distributed-memory sparse solver.« less

A Distributed-Memory Package for Dense Hierarchically Semi-Separable Matrix Computations Using Randomization

DOE PAGES

Rouet, François-Henry; Li, Xiaoye S.; Ghysels, Pieter; ...

2016-06-30

In this paper, we present a distributed-memory library for computations with dense structured matrices. A matrix is considered structured if its off-diagonal blocks can be approximated by a rank-deficient matrix with low numerical rank. Here, we use Hierarchically Semi-Separable (HSS) representations. Such matrices appear in many applications, for example, finite-element methods, boundary element methods, and so on. Exploiting this structure allows for fast solution of linear systems and/or fast computation of matrix-vector products, which are the two main building blocks of matrix computations. The compression algorithm that we use, that computes the HSS form of an input dense matrix, reliesmore » on randomized sampling with a novel adaptive sampling mechanism. We discuss the parallelization of this algorithm and also present the parallelization of structured matrix-vector product, structured factorization, and solution routines. The efficiency of the approach is demonstrated on large problems from different academic and industrial applications, on up to 8,000 cores. Finally, this work is part of a more global effort, the STRUctured Matrices PACKage (STRUMPACK) software package for computations with sparse and dense structured matrices. Hence, although useful on their own right, the routines also represent a step in the direction of a distributed-memory sparse solver.« less

Comparative test on several forms of background error covariance in 3DVar

NASA Astrophysics Data System (ADS)

Shao, Aimei

2013-04-01

The background error covariance matrix (Hereinafter referred to as B matrix) plays an important role in the three-dimensional variational (3DVar) data assimilation method. However, it is difficult to get B matrix accurately because true atmospheric state is unknown. Therefore, some methods were developed to estimate B matrix (e.g. NMC method, innovation analysis method, recursive filters, and ensemble method such as EnKF). Prior to further development and application of these methods, the function of several B matrixes estimated by these methods in 3Dvar is worth studying and evaluating. For this reason, NCEP reanalysis data and forecast data are used to test the effectiveness of the several B matrixes with VAF (Huang, 1999) method. Here the NCEP analysis is treated as the truth and in this case the forecast error is known. The data from 2006 to 2007 is used as the samples to estimate B matrix and the data in 2008 is used to verify the assimilation effects. The 48h and 24h forecast valid at the same time is used to estimate B matrix with NMC method. B matrix can be represented by a correlation part (a non-diagonal matrix) and a variance part (a diagonal matrix of variances). Gaussian filter function as an approximate approach is used to represent the variation of correlation coefficients with distance in numerous 3DVar systems. On the basis of the assumption, the following several forms of B matrixes are designed and test with VAF in the comparative experiments: (1) error variance and the characteristic lengths are fixed and setted to their mean value averaged over the analysis domain; (2) similar to (1), but the mean characteristic lengths reduce to 50 percent for the height and 60 percent for the temperature of the original; (3) similar to (2), but error variance calculated directly by the historical data is space-dependent; (4) error variance and characteristic lengths are all calculated directly by the historical data; (5) B matrix is estimated directly by the historical data; (6) similar to (5), but a localization process is performed; (7) B matrix is estimated by NMC method but error variance is reduced by 1.7 times in order that the value is close to that calculated from the true forecast error samples; (8) similar to (7), but the localization similar to (6) is performed. Experimental results with the different B matrixes show that for the Gaussian-type B matrix the characteristic lengths calculated from the true error samples don't bring a good analysis results. However, the reduced characteristic lengths (about half of the original one) can lead to a good analysis. If the B matrix estimated directly from the historical data is used in 3DVar, the assimilation effect can not reach to the best. The better assimilation results are generated with the application of reduced characteristic length and localization. Even so, it hasn't obvious advantage compared with Gaussian-type B matrix with the optimal characteristic length. It implies that the Gaussian-type B matrix, widely used for operational 3DVar system, can get a good analysis with the appropriate characteristic lengths. The crucial problem is how to determine the appropriate characteristic lengths. (This work is supported by the National Natural Science Foundation of China (41275102, 40875063), and the Fundamental Research Funds for the Central Universities (lzujbky-2010-9) )

Modeling and simulation of a Stewart platform type parallel structure robot

NASA Technical Reports Server (NTRS)

Lim, Gee Kwang; Freeman, Robert A.; Tesar, Delbert

1989-01-01

The kinematics and dynamics of a Stewart Platform type parallel structure robot (NASA's Dynamic Docking Test System) were modeled using the method of kinematic influence coefficients (KIC) and isomorphic transformations of system dependence from one set of generalized coordinates to another. By specifying the end-effector (platform) time trajectory, the required generalized input forces which would theoretically yield the desired motion were determined. It was found that the relationship between the platform motion and the actuators motion was nonlinear. In addition, the contribution to the total generalized forces, required at the actuators, from the acceleration related terms were found to be more significant than the velocity related terms. Hence, the curve representing the total required actuator force generally resembled the curve for the acceleration related force. Another observation revealed that the acceleration related effective inertia matrix I sub dd had the tendency to decouple, with the elements on the main diagonal of I sub dd being larger than the off-diagonal elements, while the velocity related inertia power array P sub ddd did not show such tendency. This tendency results in the acceleration related force curve of a given actuator resembling the acceleration profile of that particular actuator. Furthermore, it was indicated that the effective inertia matrix for the legs is more decoupled than that for the platform. These observations provide essential information for further research to develop an effective control strategy for real-time control of the Dynamic Docking Test System.

Calculation of electronic coupling matrix elements for ground and excited state electron transfer reactions: Comparison of the generalized Mulliken{endash}Hush and block diagonalization methods

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

Cave, R.J.; Newton, M.D.

1997-06-01

Two independent methods are presented for the nonperturbative calculation of the electronic coupling matrix element (H{sub ab}) for electron transfer reactions using {ital ab initio} electronic structure theory. The first is based on the generalized Mulliken{endash}Hush (GMH) model, a multistate generalization of the Mulliken Hush formalism for the electronic coupling. The second is based on the block diagonalization (BD) approach of Cederbaum, Domcke, and co-workers. Detailed quantitative comparisons of the two methods are carried out based on results for (a) several states of the system Zn{sub 2}OH{sub 2}{sup +} and (b) the low-lying states of the benzene{endash}Cl atom complex andmore » its contact ion pair. Generally good agreement between the two methods is obtained over a range of geometries. Either method can be applied at an arbitrary nuclear geometry and, as a result, may be used to test the validity of the Condon approximation. Examples of nonmonotonic behavior of the electronic coupling as a function of nuclear coordinates are observed for Zn{sub 2}OH{sub 2}{sup +}. Both methods also yield a natural definition of the effective distance (r{sub DA}) between donor (D) and acceptor (A) sites, in contrast to earlier approaches which required independent estimates of r{sub DA}, generally based on molecular structure data. {copyright} {ital 1997 American Institute of Physics.}« less

Obtaining highly excited eigenstates of the localized XX chain via DMRG-X.

PubMed

Devakul, Trithep; Khemani, Vedika; Pollmann, Frank; Huse, David A; Sondhi, S L

2017-12-13

We benchmark a variant of the recently introduced density matrix renormalization group (DMRG)-X algorithm against exact results for the localized random field XX chain. We find that the eigenstates obtained via DMRG-X exhibit a highly accurate l-bit description for system sizes much bigger than the direct, many-body, exact diagonalization in the spin variables is able to access. We take advantage of the underlying free fermion description of the XX model to accurately test the strengths and limitations of this algorithm for large system sizes. We discuss the theoretical constraints on the performance of the algorithm from the entanglement properties of the eigenstates, and its actual performance at different values of disorder. A small but significant improvement to the algorithm is also presented, which helps significantly with convergence. We find that, at high entanglement, DMRG-X shows a bias towards eigenstates with low entanglement, but can be improved with increased bond dimension. This result suggests that one must be careful when applying the algorithm for interacting many-body localized spin models near a transition.This article is part of the themed issue 'Breakdown of ergodicity in quantum systems: from solids to synthetic matter'. © 2017 The Author(s).

Obtaining highly excited eigenstates of the localized XX chain via DMRG-X

NASA Astrophysics Data System (ADS)

Devakul, Trithep; Khemani, Vedika; Pollmann, Frank; Huse, David A.; Sondhi, S. L.

2017-10-01

We benchmark a variant of the recently introduced density matrix renormalization group (DMRG)-X algorithm against exact results for the localized random field XX chain. We find that the eigenstates obtained via DMRG-X exhibit a highly accurate l-bit description for system sizes much bigger than the direct, many-body, exact diagonalization in the spin variables is able to access. We take advantage of the underlying free fermion description of the XX model to accurately test the strengths and limitations of this algorithm for large system sizes. We discuss the theoretical constraints on the performance of the algorithm from the entanglement properties of the eigenstates, and its actual performance at different values of disorder. A small but significant improvement to the algorithm is also presented, which helps significantly with convergence. We find that, at high entanglement, DMRG-X shows a bias towards eigenstates with low entanglement, but can be improved with increased bond dimension. This result suggests that one must be careful when applying the algorithm for interacting many-body localized spin models near a transition. This article is part of the themed issue 'Breakdown of ergodicity in quantum systems: from solids to synthetic matter'.

Interatomic interaction effects on second-order momentum correlations and Hong-Ou-Mandel interference of double-well-trapped ultracold fermionic atoms

NASA Astrophysics Data System (ADS)

Brandt, Benedikt B.; Yannouleas, Constantine; Landman, Uzi

2018-05-01

Identification and understanding of the evolution of interference patterns in two-particle momentum correlations as a function of the strength of interatomic interactions are important in explorations of the nature of quantum states of trapped particles. Together with the analysis of two-particle spatial correlations, they offer the prospect of uncovering fundamental symmetries and structure of correlated many-body states, as well as opening vistas into potential control and utilization of correlated quantum states as quantum-information resources. With the use of the second-order density matrix constructed via exact diagonalization of the microscopic Hamiltonian, and an analytic Hubbard-type model, we explore here the systematic evolution of characteristic interference patterns in the two-body momentum and spatial correlation maps of two entangled ultracold fermionic atoms in a double well, for the entire attractive- and repulsive-interaction range. We uncover quantum-statistics-governed bunching and antibunching, as well as interaction-dependent interference patterns, in the ground and excited states, and interpret our results in light of the Hong-Ou-Mandel interference physics, widely exploited in photon indistinguishability testing and quantum-information science.

Kitaev exchange and field-induced quantum spin-liquid states in honeycomb α-RuCl3

NASA Astrophysics Data System (ADS)

Yadav, Ravi; Bogdanov, Nikolay A.; Katukuri, Vamshi M.; Nishimoto, Satoshi; van den Brink, Jeroen; Hozoi, Liviu

2016-11-01

Large anisotropic exchange in 5d and 4d oxides and halides open the door to new types of magnetic ground states and excitations, inconceivable a decade ago. A prominent case is the Kitaev spin liquid, host of remarkable properties such as protection of quantum information and the emergence of Majorana fermions. Here we discuss the promise for spin-liquid behavior in the 4d5 honeycomb halide α-RuCl3. From advanced electronic-structure calculations, we find that the Kitaev interaction is ferromagnetic, as in 5d5 iridium honeycomb oxides, and indeed defines the largest superexchange energy scale. A ferromagnetic Kitaev coupling is also supported by a detailed analysis of the field-dependent magnetization. Using exact diagonalization and density-matrix renormalization group techniques for extended Kitaev-Heisenberg spin Hamiltonians, we find indications for a transition from zigzag order to a gapped spin liquid when applying magnetic field. Our results offer a unified picture on recent magnetic and spectroscopic measurements on this material and open new perspectives on the prospect of realizing quantum spin liquids in d5 halides and oxides in general.

Kitaev exchange and field-induced quantum spin-liquid states in honeycomb α-RuCl3.

PubMed

Yadav, Ravi; Bogdanov, Nikolay A; Katukuri, Vamshi M; Nishimoto, Satoshi; van den Brink, Jeroen; Hozoi, Liviu

2016-11-30

Large anisotropic exchange in 5d and 4d oxides and halides open the door to new types of magnetic ground states and excitations, inconceivable a decade ago. A prominent case is the Kitaev spin liquid, host of remarkable properties such as protection of quantum information and the emergence of Majorana fermions. Here we discuss the promise for spin-liquid behavior in the 4d 5 honeycomb halide α-RuCl 3 . From advanced electronic-structure calculations, we find that the Kitaev interaction is ferromagnetic, as in 5d 5 iridium honeycomb oxides, and indeed defines the largest superexchange energy scale. A ferromagnetic Kitaev coupling is also supported by a detailed analysis of the field-dependent magnetization. Using exact diagonalization and density-matrix renormalization group techniques for extended Kitaev-Heisenberg spin Hamiltonians, we find indications for a transition from zigzag order to a gapped spin liquid when applying magnetic field. Our results offer a unified picture on recent magnetic and spectroscopic measurements on this material and open new perspectives on the prospect of realizing quantum spin liquids in d 5 halides and oxides in general.

Ordered states in the Kitaev-Heisenberg model: From 1D chains to 2D honeycomb.

PubMed

Agrapidis, Cliò Efthimia; van den Brink, Jeroen; Nishimoto, Satoshi

2018-01-29

We study the ground state of the 1D Kitaev-Heisenberg (KH) model using the density-matrix renormalization group and Lanczos exact diagonalization methods. We obtain a rich ground-state phase diagram as a function of the ratio between Heisenberg (J = cosϕ) and Kitaev (K = sinϕ) interactions. Depending on the ratio, the system exhibits four long-range ordered states: ferromagnetic-z, ferromagnetic-xy, staggered-xy, Néel-z, and two liquid states: Tomonaga-Luttinger liquid and spiral-xy. The two Kitaev points [Formula: see text] and [Formula: see text] are singular. The ϕ-dependent phase diagram is similar to that for the 2D honeycomb-lattice KH model. Remarkably, all the ordered states of the honeycomb-lattice KH model can be interpreted in terms of the coupled KH chains. We also discuss the magnetic structure of the K-intercalated RuCl 3 , a potential Kitaev material, in the framework of the 1D KH model. Furthermore, we demonstrate that the low-lying excitations of the 1D KH Hamiltonian can be explained within the combination of the known six-vertex model and spin-wave theory.

Kitaev exchange and field-induced quantum spin-liquid states in honeycomb α-RuCl3

PubMed Central

Yadav, Ravi; Bogdanov, Nikolay A.; Katukuri, Vamshi M.; Nishimoto, Satoshi; van den Brink, Jeroen; Hozoi, Liviu

2016-01-01

Large anisotropic exchange in 5d and 4d oxides and halides open the door to new types of magnetic ground states and excitations, inconceivable a decade ago. A prominent case is the Kitaev spin liquid, host of remarkable properties such as protection of quantum information and the emergence of Majorana fermions. Here we discuss the promise for spin-liquid behavior in the 4d5 honeycomb halide α-RuCl3. From advanced electronic-structure calculations, we find that the Kitaev interaction is ferromagnetic, as in 5d5 iridium honeycomb oxides, and indeed defines the largest superexchange energy scale. A ferromagnetic Kitaev coupling is also supported by a detailed analysis of the field-dependent magnetization. Using exact diagonalization and density-matrix renormalization group techniques for extended Kitaev-Heisenberg spin Hamiltonians, we find indications for a transition from zigzag order to a gapped spin liquid when applying magnetic field. Our results offer a unified picture on recent magnetic and spectroscopic measurements on this material and open new perspectives on the prospect of realizing quantum spin liquids in d5 halides and oxides in general. PMID:27901091

Statistical segmentation of multidimensional brain datasets

NASA Astrophysics Data System (ADS)

Desco, Manuel; Gispert, Juan D.; Reig, Santiago; Santos, Andres; Pascau, Javier; Malpica, Norberto; Garcia-Barreno, Pedro

2001-07-01

This paper presents an automatic segmentation procedure for MRI neuroimages that overcomes part of the problems involved in multidimensional clustering techniques like partial volume effects (PVE), processing speed and difficulty of incorporating a priori knowledge. The method is a three-stage procedure: 1) Exclusion of background and skull voxels using threshold-based region growing techniques with fully automated seed selection. 2) Expectation Maximization algorithms are used to estimate the probability density function (PDF) of the remaining pixels, which are assumed to be mixtures of gaussians. These pixels can then be classified into cerebrospinal fluid (CSF), white matter and grey matter. Using this procedure, our method takes advantage of using the full covariance matrix (instead of the diagonal) for the joint PDF estimation. On the other hand, logistic discrimination techniques are more robust against violation of multi-gaussian assumptions. 3) A priori knowledge is added using Markov Random Field techniques. The algorithm has been tested with a dataset of 30 brain MRI studies (co-registered T1 and T2 MRI). Our method was compared with clustering techniques and with template-based statistical segmentation, using manual segmentation as a gold-standard. Our results were more robust and closer to the gold-standard.

Renormalization-group equations of neutrino masses and flavor mixing parameters in matter

NASA Astrophysics Data System (ADS)

Xing, Zhi-zhong; Zhou, Shun; Zhou, Ye-Ling

2018-05-01

We borrow the general idea of renormalization-group equations (RGEs) to understand how neutrino masses and flavor mixing parameters evolve when neutrinos propagate in a medium, highlighting a meaningful possibility that the genuine flavor quantities in vacuum can be extrapolated from their matter-corrected counterparts to be measured in some realistic neutrino oscillation experiments. Taking the matter parameter a≡ 2√{2}{G}F{N}_eE to be an arbitrary scale-like variable with N e being the net electron number density and E being the neutrino beam energy, we derive a complete set of differential equations for the effective neutrino mixing matrix V and the effective neutrino masses {\\tilde{m}}_i (for i = 1 , 2 , 3). Given the standard parametrization of V , the RGEs for {{\\tilde{θ}}_{12}, {\\tilde{θ}}_{13}, {\\tilde{θ}}_{23}, \\tilde{δ}} in matter are formulated for the first time. We demonstrate some useful differential invariants which retain the same form from vacuum to matter, including the well-known Naumov and Toshev relations. The RGEs of the partial μ- τ asymmetries, the off-diagonal asymmetries and the sides of unitarity triangles of V are also obtained as a by-product.

First principles study of Al and C-doped MgB2: evolution of two gaps and critical temperature

NASA Astrophysics Data System (ADS)

de La Peña-Seaman, Omar; de Coss, Romeo; Heid, Rolf; Bohnen, Klaus-Peter

2008-03-01

We have studied the electron-phonon and superconducting properties of the Mg1-xAlxB2 and MgB2(1-x)C2x alloys within the framework of density functional perturbation theory, using a mixed-basis pseudopotential method and the virtual crystal approximation (VCA) for modeling the alloys. For both systems, the Eliashberg spectral function (2̂F(φ)) and the electron-phonon coupling parameter (λ) have been calculated in the two band model (σ,π) for several concentrations until x(Al)=0.55 and x(C)=0.175. Using the calculated 2̂ijF(φ) and a diagonal expression for the Coulomb pseudopotential matrix, &*circ;, we solved numerically the Eliashberg gap equations in the two band model without interband scattering. We reproduce the experimental decreasing behavior of δσ(x), δπ(x), and Tc(x) for both alloy systems. The role of the interband scattering in the observed behavior of the superconducting gaps and Tc in the Al- and C-MgB2 alloys is discussed. This research was supported by Consejo Nacional de Ciencia y Tecnolog'ia (Conacyt) under Grant No. 43830-F.

Improvement of structural models using covariance analysis and nonlinear generalized least squares

NASA Technical Reports Server (NTRS)

Glaser, R. J.; Kuo, C. P.; Wada, B. K.

1992-01-01

The next generation of large, flexible space structures will be too light to support their own weight, requiring a system of structural supports for ground testing. The authors have proposed multiple boundary-condition testing (MBCT), using more than one support condition to reduce uncertainties associated with the supports. MBCT would revise the mass and stiffness matrix, analytically qualifying the structure for operation in space. The same procedure is applicable to other common test conditions, such as empty/loaded tanks and subsystem/system level tests. This paper examines three techniques for constructing the covariance matrix required by nonlinear generalized least squares (NGLS) to update structural models based on modal test data. The methods range from a complicated approach used to generate the simulation data (i.e., the correct answer) to a diagonal matrix based on only two constants. The results show that NGLS is very insensitive to assumptions about the covariance matrix, suggesting that a workable NGLS procedure is possible. The examples also indicate that the multiple boundary condition procedure more accurately reduces errors than individual boundary condition tests alone.

Analytic tools for investigating the structure of network reliability measures with regard to observation correlations

NASA Astrophysics Data System (ADS)

Prószyński, W.; Kwaśniak, M.

2018-03-01

A global measure of observation correlations in a network is proposed, together with the auxiliary indices related to non-diagonal elements of the correlation matrix. Based on the above global measure, a specific representation of the correlation matrix is presented, being the result of rigorously proven theorem formulated within the present research. According to the theorem, each positive definite correlation matrix can be expressed by a scale factor and a so-called internal weight matrix. Such a representation made it possible to investigate the structure of the basic reliability measures with regard to observation correlations. Numerical examples carried out for two test networks illustrate the structure of those measures that proved to be dependent on global correlation index. Also, the levels of global correlation are proposed. It is shown that one can readily find an approximate value of the global correlation index, and hence the correlation level, for the expected values of auxiliary indices being the only knowledge about a correlation matrix of interest. The paper is an extended continuation of the previous study of authors that was confined to the elementary case termed uniform correlation. The extension covers arbitrary correlation matrices and a structure of correlation effect.

ANALYSIS OF A CLASSIFICATION ERROR MATRIX USING CATEGORICAL DATA TECHNIQUES.

USGS Publications Warehouse

Rosenfield, George H.; Fitzpatrick-Lins, Katherine

1984-01-01

Summary form only given. A classification error matrix typically contains tabulation results of an accuracy evaluation of a thematic classification, such as that of a land use and land cover map. The diagonal elements of the matrix represent the counts corrected, and the usual designation of classification accuracy has been the total percent correct. The nondiagonal elements of the matrix have usually been neglected. The classification error matrix is known in statistical terms as a contingency table of categorical data. As an example, an application of these methodologies to a problem of remotely sensed data concerning two photointerpreters and four categories of classification indicated that there is no significant difference in the interpretation between the two photointerpreters, and that there are significant differences among the interpreted category classifications. However, two categories, oak and cottonwood, are not separable in classification in this experiment at the 0. 51 percent probability. A coefficient of agreement is determined for the interpreted map as a whole, and individually for each of the interpreted categories. A conditional coefficient of agreement for the individual categories is compared to other methods for expressing category accuracy which have already been presented in the remote sensing literature.

Quantum Glass of Interacting Bosons with Off-Diagonal Disorder

NASA Astrophysics Data System (ADS)

Piekarska, A. M.; Kopeć, T. K.

2018-04-01

We study disordered interacting bosons described by the Bose-Hubbard model with Gaussian-distributed random tunneling amplitudes. It is shown that the off-diagonal disorder induces a spin-glass-like ground state, characterized by randomly frozen quantum-mechanical U(1) phases of bosons. To access criticality, we employ the "n -replica trick," as in the spin-glass theory, and the Trotter-Suzuki method for decomposition of the statistical density operator, along with numerical calculations. The interplay between disorder, quantum, and thermal fluctuations leads to phase diagrams exhibiting a glassy state of bosons, which are studied as a function of model parameters. The considered system may be relevant for quantum simulators of optical-lattice bosons, where the randomness can be introduced in a controlled way. The latter is supported by a proposition of experimental realization of the system in question.

Evolution of a hybrid micro-macro entangled state of the qubit-oscillator system via the generalized rotating wave approximation

NASA Astrophysics Data System (ADS)

Chakrabarti, R.; Yogesh, V.

2016-04-01

We study the evolution of the hybrid entangled states in a bipartite (ultra) strongly coupled qubit-oscillator system. Using the generalized rotating wave approximation the reduced density matrices of the qubit and the oscillator are obtained. The reduced density matrix of the oscillator yields the phase space quasi probability distributions such as the diagonal P-representation, the Wigner W-distribution and the Husimi Q-function. In the strong coupling regime the Q-function evolves to uniformly separated macroscopically distinct Gaussian peaks representing ‘kitten’ states at certain specified times that depend on multiple time scales present in the interacting system. The ultrastrong coupling strength of the interaction triggers appearance of a large number of modes that quickly develop a randomization of their phase relationships. A stochastic averaging of the dynamical quantities sets in, and leads to the decoherence of the system. The delocalization in the phase space of the oscillator is studied by using the Wehrl entropy. The negativity of the W-distribution reflects the departure of the oscillator from the classical states, and allows us to study the underlying differences between various information-theoretic measures such as the Wehrl entropy and the Wigner entropy. Other features of nonclassicality such as the existence of the squeezed states and appearance of negative values of the Mandel parameter are realized during the course of evolution of the bipartite system. In the parametric regime studied here these properties do not survive in the time-averaged limit.

Two Dimensional Symmetric Correlation Functions of the S Operator and Two Dimensional Fourier Transforms: Considering the Line Coupling for P and R Lines of Linear Molecules

NASA Technical Reports Server (NTRS)

Ma, Q.; Boulet, C.; Tipping, R. H.

2014-01-01

The refinement of the Robert-Bonamy (RB) formalism by considering the line coupling for isotropic Raman Q lines of linear molecules developed in our previous study [Q. Ma, C. Boulet, and R. H. Tipping, J. Chem. Phys. 139, 034305 (2013)] has been extended to infrared P and R lines. In these calculations, the main task is to derive diagonal and off-diagonal matrix elements of the Liouville operator iS1 - S2 introduced in the formalism. When one considers the line coupling for isotropic Raman Q lines where their initial and final rotational quantum numbers are identical, the derivations of off-diagonal elements do not require extra correlation functions of the ^S operator and their Fourier transforms except for those used in deriving diagonal elements. In contrast, the derivations for infrared P and R lines become more difficult because they require a lot of new correlation functions and their Fourier transforms. By introducing two dimensional correlation functions labeled by two tensor ranks and making variable changes to become even functions, the derivations only require the latters' two dimensional Fourier transforms evaluated at two modulation frequencies characterizing the averaged energy gap and the frequency detuning between the two coupled transitions. With the coordinate representation, it is easy to accurately derive these two dimensional correlation functions. Meanwhile, by using the sampling theory one is able to effectively evaluate their two dimensional Fourier transforms. Thus, the obstacles in considering the line coupling for P and R lines have been overcome. Numerical calculations have been carried out for the half-widths of both the isotropic Raman Q lines and the infrared P and R lines of C2H2 broadened by N2. In comparison with values derived from the RB formalism, new calculated values are significantly reduced and become closer to measurements.

An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. I. Model and validation

NASA Astrophysics Data System (ADS)

Hegde, Ganesh; Povolotskyi, Michael; Kubis, Tillmann; Boykin, Timothy; Klimeck, Gerhard

2014-03-01

Semi-empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper, an environment-aware and transferable TB model suitable for electronic structure and transport simulations in technologically relevant metals, metallic alloys, metal nanostructures, and metallic interface systems are described. Part I of this paper describes the development and validation of the new TB model. The new model incorporates intra-atomic diagonal and off-diagonal elements for implicit self-consistency and greater transferability across bonding environments. The dependence of the on-site energies on strain has been obtained by appealing to the Moments Theorem that links closed electron paths in the system to energy moments of angular momentum resolved local density of states obtained ab initio. The model matches self-consistent density functional theory electronic structure results for bulk face centered cubic metals with and without strain, metallic alloys, metallic interfaces, and metallic nanostructures with high accuracy and can be used in predictive electronic structure and transport problems in metallic systems at realistically extended length scales.

First-principles calculation of adsorption of shale gas on CaCO3 (100) surfaces.

PubMed

Luo, Qiang; Pan, Yikun; Guo, Ping; Wang, Zhouhua; Wei, Na; Sun, Pengfei; Liu, Yuxiao

2017-06-16

To demonstrate the adsorption strength of shale gas to calcium carbonate in shale matrix, the adsorption of shale gas on CaCO3 (100) surfaces was studied using the first-principles method, which is based on the density functional theory (DFT). The structures and electronic properties of CH4, C2H6, CO2 and N2 molecules were calculated by the generalized gradient approximation (GGA), for a coverage of 1 monolayer (ML). Under the same conditions, the density of states (DOS) of CaCO3 (100) surfaces before and after the adsorption of shale gas molecules at high-symmetry adsorption sites were compared. The results showed that the adsorption energies of CH4, C2H6, CO2 and N2 on CaCO3 (100) surfaces were between 0.2683 eV and -0.7388 eV. When a CH4 molecule was adsorbed at a hollow site and its 2 hydrogen atoms were parallel to the long diagonal (H3) on the CaCO3 (100) surface, it had the most stable adsorption, and the adsorption energy was only -0.4160 eV. The change of adsorption energy of CH4 was no more than 0.0535 eV. Compared with the DOS distribution of CH4 before adsorption, it shifted to the left overall after adsorption. At the same time, the partial density of states (PDOS) curves of CaCO3 (100) surfaces before and after adsorption basically overlapped. This work showed that the adsorption effect of shale gas on calcium carbonate is very weak, and the adsorption is physisorption at the molecular level.

Finite amplitude method applied to the giant dipole resonance in heavy rare-earth nuclei

NASA Astrophysics Data System (ADS)

Oishi, Tomohiro; Kortelainen, Markus; Hinohara, Nobuo

2016-03-01

Background: The quasiparticle random phase approximation (QRPA), within the framework of nuclear density functional theory (DFT), has been a standard tool to access the collective excitations of atomic nuclei. Recently, the finite amplitude method (FAM) was developed in order to perform the QRPA calculations efficiently without any truncation on the two-quasiparticle model space. Purpose: We discuss the nuclear giant dipole resonance (GDR) in heavy rare-earth isotopes, for which the conventional matrix diagonalization of the QRPA is numerically demanding. A role of the Thomas-Reiche-Kuhn (TRK) sum rule enhancement factor, connected to the isovector effective mass, is also investigated. Methods: The electric dipole photoabsorption cross section was calculated within a parallelized FAM-QRPA scheme. We employed the Skyrme energy density functional self-consistently in the DFT calculation for the ground states and FAM-QRPA calculation for the excitations. Results: The mean GDR frequency and width are mostly reproduced with the FAM-QRPA, when compared to experimental data, although some deficiency is observed with isotopes heavier than erbium. A role of the TRK enhancement factor in actual GDR strength is clearly shown: its increment leads to a shift of the GDR strength to higher-energy region, without a significant change in the transition amplitudes. Conclusions: The newly developed FAM-QRPA scheme shows remarkable efficiency, which enables one to perform systematic analysis of GDR for heavy rare-earth nuclei. The theoretical deficiency of the photoabsorption cross section could not be improved by only adjusting the TRK enhancement factor, suggesting the necessity of an approach beyond self-consistent QRPA and/or a more systematic optimization of the energy density functional (EDF) parameters.

Invariant operators, orthogonal bases and correlators in general tensor models

NASA Astrophysics Data System (ADS)

Diaz, Pablo; Rey, Soo-Jong

2018-07-01

We study invariant operators in general tensor models. We show that representation theory provides an efficient framework to count and classify invariants in tensor models of (gauge) symmetry Gd = U (N1) ⊗ ⋯ ⊗ U (Nd). As a continuation and completion of our earlier work, we present two natural ways of counting invariants, one for arbitrary Gd and another valid for large rank of Gd. We construct bases of invariant operators based on the counting, and compute correlators of their elements. The basis associated with finite rank of Gd diagonalizes the two-point function of the free theory. It is analogous to the restricted Schur basis used in matrix models. We show that the constructions get almost identical as we swap the Littlewood-Richardson numbers in multi-matrix models with Kronecker coefficients in general tensor models. We explore the parallelism between matrix model and tensor model in depth from the perspective of representation theory and comment on several ideas for future investigation.

Rolling Bearing Fault Diagnosis Based on an Improved HTT Transform

PubMed Central

Tang, Guiji; Tian, Tian; Zhou, Chong

2018-01-01

When rolling bearing failure occurs, vibration signals generally contain different signal components, such as impulsive fault feature signals, background noise and harmonic interference signals. One of the most challenging aspects of rolling bearing fault diagnosis is how to inhibit noise and harmonic interference signals, while enhancing impulsive fault feature signals. This paper presents a novel bearing fault diagnosis method, namely an improved Hilbert time–time (IHTT) transform, by combining a Hilbert time–time (HTT) transform with principal component analysis (PCA). Firstly, the HTT transform was performed on vibration signals to derive a HTT transform matrix. Then, PCA was employed to de-noise the HTT transform matrix in order to improve the robustness of the HTT transform. Finally, the diagonal time series of the de-noised HTT transform matrix was extracted as the enhanced impulsive fault feature signal and the contained fault characteristic information was identified through further analyses of amplitude and envelope spectrums. Both simulated and experimental analyses validated the superiority of the presented method for detecting bearing failures. PMID:29662013

Multiresolution texture analysis applied to road surface inspection

NASA Astrophysics Data System (ADS)

Paquis, Stephane; Legeay, Vincent; Konik, Hubert; Charrier, Jean

1999-03-01

Technological advances provide now the opportunity to automate the pavement distress assessment. This paper deals with an approach for achieving an automatic vision system for road surface classification. Road surfaces are composed of aggregates, which have a particular grain size distribution and a mortar matrix. From various physical properties and visual aspects, four road families are generated. We present here a tool using a pyramidal process with the assumption that regions or objects in an image rise up because of their uniform texture. Note that the aim is not to compute another statistical parameter but to include usual criteria in our method. In fact, the road surface classification uses a multiresolution cooccurrence matrix and a hierarchical process through an original intensity pyramid, where a father pixel takes the minimum gray level value of its directly linked children pixels. More precisely, only matrix diagonal is taken into account and analyzed along the pyramidal structure, which allows the classification to be made.

Equations of motion for a spectrum-generating algebra: Lipkin Meshkov Glick model

NASA Astrophysics Data System (ADS)

Rosensteel, G.; Rowe, D. J.; Ho, S. Y.

2008-01-01

For a spectrum-generating Lie algebra, a generalized equations-of-motion scheme determines numerical values of excitation energies and algebra matrix elements. In the approach to the infinite particle number limit or, more generally, whenever the dimension of the quantum state space is very large, the equations-of-motion method may achieve results that are impractical to obtain by diagonalization of the Hamiltonian matrix. To test the method's effectiveness, we apply it to the well-known Lipkin-Meshkov-Glick (LMG) model to find its low-energy spectrum and associated generator matrix elements in the eigenenergy basis. When the dimension of the LMG representation space is 106, computation time on a notebook computer is a few minutes. For a large particle number in the LMG model, the low-energy spectrum makes a quantum phase transition from a nondegenerate harmonic vibrator to a twofold degenerate harmonic oscillator. The equations-of-motion method computes critical exponents at the transition point.

Anisotropic resonator analysis using the Fourier-Bessel mode solver

NASA Astrophysics Data System (ADS)

Gauthier, Robert C.

2018-03-01

A numerical mode solver for optical structures that conform to cylindrical symmetry using Faraday's and Ampere's laws as starting expressions is developed when electric or magnetic anisotropy is present. The technique builds on the existing Fourier-Bessel mode solver which allows resonator states to be computed exploiting the symmetry properties of the resonator and states to reduce the matrix system. The introduction of anisotropy into the theoretical frame work facilitates the inclusion of PML borders permitting the computation of open ended structures and a better estimation of the resonator state quality factor. Matrix populating expressions are provided that can accommodate any material anisotropy with arbitrary orientation in the computation domain. Several example of electrical anisotropic computations are provided for rationally symmetric structures such as standard optical fibers, axial Bragg-ring fibers and bottle resonators. The anisotropy present in the materials introduces off diagonal matrix elements in the permittivity tensor when expressed in cylindrical coordinates. The effects of the anisotropy of computed states are presented and discussed.

Heavy quarkonium in a holographic basis

DOE PAGES

Li, Yang; Maris, Pieter; Zhao, Xingbo; ...

2016-05-04

Here, we study the heavy quarkonium within the basis light-front quantization approach. We implement the one-gluon exchange interaction and a confining potential inspired by light-front holography. We adopt the holographic light-front wavefunction (LFWF) as our basis function and solve the non-perturbative dynamics by diagonalizing the Hamiltonian matrix. We obtain the mass spectrum for charmonium and bottomonium. With the obtained LFWFs, we also compute the decay constants and the charge form factors for selected eigenstates. The results are compared with the experimental measurements and with other established methods.

Condensates of p-wave pairs are exact solutions for rotating two-component Bose gases.

PubMed

Papenbrock, T; Reimann, S M; Kavoulakis, G M

2012-02-17

We derive exact analytical results for the wave functions and energies of harmonically trapped two-component Bose-Einstein condensates with weakly repulsive interactions under rotation. The isospin symmetric wave functions are universal and do not depend on the matrix elements of the two-body interaction. The comparison with the results from numerical diagonalization shows that the ground state and low-lying excitations consist of condensates of p-wave pairs for repulsive contact interactions, Coulomb interactions, and the repulsive interactions between aligned dipoles.

Elongation cutoff technique armed with quantum fast multipole method for linear scaling.

PubMed

Korchowiec, Jacek; Lewandowski, Jakub; Makowski, Marcin; Gu, Feng Long; Aoki, Yuriko

2009-11-30

A linear-scaling implementation of the elongation cutoff technique (ELG/C) that speeds up Hartree-Fock (HF) self-consistent field calculations is presented. The cutoff method avoids the known bottleneck of the conventional HF scheme, that is, diagonalization, because it operates within the low dimension subspace of the whole atomic orbital space. The efficiency of ELG/C is illustrated for two model systems. The obtained results indicate that the ELG/C is a very efficient sparse matrix algebra scheme. Copyright 2009 Wiley Periodicals, Inc.

Space fabrication: Graphite composite truss welding and cap forming subsystems

NASA Technical Reports Server (NTRS)

Jenkins, L. M.; Browning, D. L.

1980-01-01

An automated beam builder for the fabrication of space structures is described. The beam builder forms a triangular truss 1.3 meters on a side. Flat strips of preconsolidated graphite fiber fabric in a polysulfone matrix are coiled in a storage canister. Heaters raise the material to forming temperature then the structural cap section is formed by a series of rollers. After cooling, cross members and diagonal tension cords are ultrasonically welded in place to complete the truss. The stability of fabricated structures and composite materials is also examined.

Q-operators for the open Heisenberg spin chain

NASA Astrophysics Data System (ADS)

Frassek, Rouven; Szécsényi, István M.

2015-12-01

We construct Q-operators for the open spin-1/2 XXX Heisenberg spin chain with diagonal boundary matrices. The Q-operators are defined as traces over an infinite-dimensional auxiliary space involving novel types of reflection operators derived from the boundary Yang-Baxter equation. We argue that the Q-operators defined in this way are polynomials in the spectral parameter and show that they commute with transfer matrix. Finally, we prove that the Q-operators satisfy Baxter's TQ-equation and derive the explicit form of their eigenvalues in terms of the Bethe roots.

Implementation of a finite-amplitude method in a relativistic meson-exchange model

NASA Astrophysics Data System (ADS)

Sun, Xuwei; Lu, Dinghui

2017-08-01

The finite-amplitude method is a feasible numerical approach to large scale random phase approximation calculations. It avoids the storage and calculation of residual interaction elements as well as the diagonalization of the RPA matrix, which will be prohibitive when the configuration space is huge. In this work we finished the implementation of a finite-amplitude method in a relativistic meson exchange mean field model with axial symmetry. The direct variation approach makes our FAM scheme capable of being extended to the multipole excitation case.

A Fast Estimation Algorithm for Two-Dimensional Gravity Data (GEOFAST),

DTIC Science & Technology

1979-11-15

to a wide class of problems (Refs. 9 and 17). The major inhibitor to the widespread appli- ( cation of optimal gravity data processing is the severe...extends directly to two dimensions. Define the nln 2xn1 n2 diagonal window matrix W as the Kronecker product of two one-dimensional windows W = W1 0 W2 (B...Inversion of Separable Matrices Consider the linear system y = T x (B.3-1) where T is block Toeplitz of dimension nln 2xnIn 2 . Its fre- quency domain

Three dimensional thermal stresses in angle-ply composite laminates

NASA Technical Reports Server (NTRS)

Griffin, O. Hayden, Jr.

1988-01-01

The room temperature stress distributions and shapes of a family of angle ply graphite/epoxy laminates have been obtained using a three-dimensional linear finite element analysis. The sensitivity of the corners to fiber angle variations is examined, in addition to the errors introduced by assuming planes of symmetry which do not exist in angle-ply laminates. The results show that angle ply laminates with 'clustered' plies will tend to delaminate at diagonally opposite corners, and that matrix cracks in this family of laminates will be initiated in the laminate interior.

Asymmetric rotor-like probes to polarized fluorescence study of the macroscopically oriented uniaxial media: Model parameters recognition

NASA Astrophysics Data System (ADS)

Buczkowski, M.; Fisz, J. J.

2008-07-01

In this paper the possibility of the numerical data modelling in the case of angle- and time-resolved fluorescence spectroscopy is investigated. The asymmetric fluorescence probes are assumed to undergo the restricted rotational diffusion in a hosting medium. This process is described quantitatively by the diffusion tensor and the aligning potential. The evolution of the system is expressed in terms of the Smoluchowski equation with an appropriate time-developing operator. A matrix representation of this operator is calculated, then symmetrized and diagonalized. The resulting propagator is used to generate the synthetic noisy data set that imitates results of experimental measurements. The data set serves as a groundwork to the χ2 optimization, performed by the genetic algorithm followed by the gradient search, in order to recover model parameters, which are diagonal elements of the diffusion tensor, aligning potential expansion coefficients and directions of the electronic dipole moments. This whole procedure properly identifies model parameters, showing that the outlined formalism should be taken in the account in the case of analysing real experimental data.

Efficient Numerical Diagonalization of Hermitian 3 × 3 Matrices

NASA Astrophysics Data System (ADS)

Kopp, Joachim

A very common problem in science is the numerical diagonalization of symmetric or hermitian 3 × 3 matrices. Since standard "black box" packages may be too inefficient if the number of matrices is large, we study several alternatives. We consider optimized implementations of the Jacobi, QL, and Cuppen algorithms and compare them with an alytical method relying on Cardano's formula for the eigenvalues and on vector cross products for the eigenvectors. Jacobi is the most accurate, but also the slowest method, while QL and Cuppen are good general purpose algorithms. The analytical algorithm outperforms the others by more than a factor of 2, but becomes inaccurate or may even fail completely if the matrix entries differ greatly in magnitude. This can mostly be circumvented by using a hybrid method, which falls back to QL if conditions are such that the analytical calculation might become too inaccurate. For all algorithms, we give an overview of the underlying mathematical ideas, and present detailed benchmark results. C and Fortran implementations of our code are available for download from .

Diagonally Implicit Runge-Kutta Methods for Ordinary Differential Equations. A Review

NASA Technical Reports Server (NTRS)

Kennedy, Christopher A.; Carpenter, Mark H.

2016-01-01

A review of diagonally implicit Runge-Kutta (DIRK) methods applied to rst-order ordinary di erential equations (ODEs) is undertaken. The goal of this review is to summarize the characteristics, assess the potential, and then design several nearly optimal, general purpose, DIRK-type methods. Over 20 important aspects of DIRKtype methods are reviewed. A design study is then conducted on DIRK-type methods having from two to seven implicit stages. From this, 15 schemes are selected for general purpose application. Testing of the 15 chosen methods is done on three singular perturbation problems. Based on the review of method characteristics, these methods focus on having a stage order of two, sti accuracy, L-stability, high quality embedded and dense-output methods, small magnitudes of the algebraic stability matrix eigenvalues, small values of aii, and small or vanishing values of the internal stability function for large eigenvalues of the Jacobian. Among the 15 new methods, ESDIRK4(3)6L[2]SA is recommended as a good default method for solving sti problems at moderate error tolerances.

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

Volkas, R. R.; Foot, R.; He, X.

The universal QCD color theory is extended to an SU(3)/sub 1//direct product/SU(3)/sub 2//direct product/SU(3)/sub 3/ gauge theory, where quarks of the /ital i/th generation transform as triplets under SU(3)/sub /ital i// and singlets under the other two factors. The usual color group is then identified with the diagonal subgroup, which remains exact after symmetry breaking. The gauge bosons associated with the 16 broken generators then form two massive octets under ordinary color. The interactions between quarks and these heavy gluonlike particles are explicitly nonuniversal and thus an exploration of their physical implications allows us to shed light on the fundamentalmore » issue of strong-interaction universality. Nonuniversality and weak flavor mixing are shown to generate heavy-gluon-induced flavor-changing neutral currents. The phenomenology of these processes is studied, as they provide the major experimental constraint on the extended theory. Three symmetry-breaking scenarios are presented. The first has color breaking occurring at the weak scale, while the second and third divorce the two scales. The third model has the interesting feature of radiatively induced off-diagonal Kobayashi-Maskawa matrix elements.« less

Empirical Bayes method for reducing false discovery rates of correlation matrices with block diagonal structure.

PubMed

Pacini, Clare; Ajioka, James W; Micklem, Gos

2017-04-12

Correlation matrices are important in inferring relationships and networks between regulatory or signalling elements in biological systems. With currently available technology sample sizes for experiments are typically small, meaning that these correlations can be difficult to estimate. At a genome-wide scale estimation of correlation matrices can also be computationally demanding. We develop an empirical Bayes approach to improve covariance estimates for gene expression, where we assume the covariance matrix takes a block diagonal form. Our method shows lower false discovery rates than existing methods on simulated data. Applied to a real data set from Bacillus subtilis we demonstrate it's ability to detecting known regulatory units and interactions between them. We demonstrate that, compared to existing methods, our method is able to find significant covariances and also to control false discovery rates, even when the sample size is small (n=10). The method can be used to find potential regulatory networks, and it may also be used as a pre-processing step for methods that calculate, for example, partial correlations, so enabling the inference of the causal and hierarchical structure of the networks.

Monitoring nonadiabatic avoided crossing dynamics in molecules by ultrafast X-ray diffraction

DOE PAGES

Kowalewski, Markus; Bennett, Kochise; Mukamel, Shaul

2017-05-26

We examine time-resolved X-ray diffraction from molecules in the gas phase which undergo nonadiabatic avoided-crossing dynamics involving strongly coupled electrons and nuclei. Several contributions to the signal are identified, representing (in decreasing strength) elastic scattering, contributions of the electronic coherences created by nonadiabatic couplings in the avoided crossing regime, and inelastic scattering. The former probes the charge density and delivers direct information on the evolving molecular geometry. The latter two contributions are weaker and carry spatial information through the transition charge densities (off-diagonal elements of the charge-density operator). Furthermore, simulations are presented for the nonadiabatic harpooning process in the excitedmore » state of sodium fluoride.« less

Dynamic simulation of concentrated macromolecular solutions with screened long-range hydrodynamic interactions: Algorithm and limitations

PubMed Central

Ando, Tadashi; Chow, Edmond; Skolnick, Jeffrey

2013-01-01

Hydrodynamic interactions exert a critical effect on the dynamics of macromolecules. As the concentration of macromolecules increases, by analogy to the behavior of semidilute polymer solutions or the flow in porous media, one might expect hydrodynamic screening to occur. Hydrodynamic screening would have implications both for the understanding of macromolecular dynamics as well as practical implications for the simulation of concentrated macromolecular solutions, e.g., in cells. Stokesian dynamics (SD) is one of the most accurate methods for simulating the motions of N particles suspended in a viscous fluid at low Reynolds number, in that it considers both far-field and near-field hydrodynamic interactions. This algorithm traditionally involves an O(N3) operation to compute Brownian forces at each time step, although asymptotically faster but more complex SD methods are now available. Motivated by the idea of hydrodynamic screening, the far-field part of the hydrodynamic matrix in SD may be approximated by a diagonal matrix, which is equivalent to assuming that long range hydrodynamic interactions are completely screened. This approximation allows sparse matrix methods to be used, which can reduce the apparent computational scaling to O(N). Previously there were several simulation studies using this approximation for monodisperse suspensions. Here, we employ newly designed preconditioned iterative methods for both the computation of Brownian forces and the solution of linear systems, and consider the validity of this approximation in polydisperse suspensions. We evaluate the accuracy of the diagonal approximation method using an intracellular-like suspension. The diffusivities of particles obtained with this approximation are close to those with the original method. However, this approximation underestimates intermolecular correlated motions, which is a trade-off between accuracy and computing efficiency. The new method makes it possible to perform large-scale and long-time simulation with an approximate accounting of hydrodynamic interactions. PMID:24089734

Study of modal coupling procedures for the shuttle: A matrix method for damping synthesis

NASA Technical Reports Server (NTRS)

Hasselman, T. K.

1972-01-01

The damping method was applied successfully to real structures as well as analytical models. It depends on the ability to determine an appropriate modal damping matrix for each substructure. In the past, modal damping matrices were assumed diagonal for lack of being able to determine the coupling terms which are significant in the general case of nonproportional damping. This problem was overcome by formulating the damped equations of motion as a linear perturbation of the undamped equations for light structural damping. Damped modes are defined as complex vectors derived from the complex frequency response vectors of each substructure and are obtained directly from sinusoidal vibration tests. The damped modes are used to compute first order approximations to the modal damping matrices. The perturbation approach avoids ever having to solve a complex eigenvalue problem.

Propagation of polarised light in bent hi-bi spun fibres

NASA Astrophysics Data System (ADS)

Przhiyalkovsky, Ya V.; Morshnev, S. K.; Starostin, N. I.; Gubin, V. P.

2015-11-01

The evolution of polarisation states (PS's) of broadband light propagating through a bent optical fibre with a helical structure of its refractive index anisotropy (hi-bi spun fibre) has been studied theoretically and experimentally. It has been shown that there exists a coordinate system of PS's in which the differential Jones matrix can be replaced by a diagonal matrix, which allows the polarisation parameters of the output broadband light to be readily calculated with sufficient accuracy. We have derived a formula for evaluating the magneto-optical sensitivity of a bent spun fibre. An approach has been proposed for restoring the degree of polarisation of light in a bent hi-bi spun fibre and, as a consequence, the visibility (contrast) of the interferometer in a current sensor with a sensing element based on the fibre under consideration.

A comparative study of methods for describing non-adiabatic coupling: diabatic representation of the 1Sigma +/1Pi HOH and HHO conical intersections

NASA Astrophysics Data System (ADS)

Dobbyn, Abigail J.; Knowles, Peter J.

A number of established techniques for obtaining diabatic electronic states in small molecules are critically compared for the example of the X and B states in the water molecule, which contribute to the two lowest-energy conical intersections. Integration of the coupling matrix elements and analysis of configuration mixing coefficients both produce reliable diabatic states globally. Methods relying on diagonalization of dipole moment and angular momentum operators are shown to fail in large regions of coordinate space. However, the use of transition angular momentum matrix elements involving the A state, which is degenerate with B at the conical intersections, is successful globally, provided that an appropriate choice of coordinates is made. Long range damping of non-adiabatic coupling to give correct asymptotic mixing angles also is investigated.

Inverse Scattering and Local Observable Algebras in Integrable Quantum Field Theories

NASA Astrophysics Data System (ADS)

Alazzawi, Sabina; Lechner, Gandalf

2017-09-01

We present a solution method for the inverse scattering problem for integrable two-dimensional relativistic quantum field theories, specified in terms of a given massive single particle spectrum and a factorizing S-matrix. An arbitrary number of massive particles transforming under an arbitrary compact global gauge group is allowed, thereby generalizing previous constructions of scalar theories. The two-particle S-matrix S is assumed to be an analytic solution of the Yang-Baxter equation with standard properties, including unitarity, TCP invariance, and crossing symmetry. Using methods from operator algebras and complex analysis, we identify sufficient criteria on S that imply the solution of the inverse scattering problem. These conditions are shown to be satisfied in particular by so-called diagonal S-matrices, but presumably also in other cases such as the O( N)-invariant nonlinear {σ}-models.

Magneto-photonic crystal microcavities based on magnetic nanoparticles embedded in Silica matrix

NASA Astrophysics Data System (ADS)

Hocini, Abdesselam; Moukhtari, Riad; Khedrouche, Djamel; Kahlouche, Ahmed; Zamani, Mehdi

2017-02-01

Using the three-dimensional finite difference time domain method (3D FDTD) with perfectly matched layers (PML), optical and magneto-optical properties of two-dimensional magneto-photonic crystals micro-cavity is studied. This micro-cavity is fabricated by SiO2/ZrO2 or SiO2/TiO2 matrix doped with magnetic nanoparticles, in which the refractive index varied in the range of 1.51-1.58. We demonstrate that the Q factor for the designed cavity increases as the refractive index increases, and we find that the Q factor decreases as the volume fraction VF% due to off-diagonal elements increases. These magnetic microcavities may serve as a fundamental structure in a variety of ultra compact magneto photonic devices such as optical isolators, circulators and modulators in the future.

Predictions for the Dirac C P -violating phase from sum rules

NASA Astrophysics Data System (ADS)

Delgadillo, Luis A.; Everett, Lisa L.; Ramos, Raymundo; Stuart, Alexander J.

2018-05-01

We explore the implications of recent results relating the Dirac C P -violating phase to predicted and measured leptonic mixing angles within a standard set of theoretical scenarios in which charged lepton corrections are responsible for generating a nonzero value of the reactor mixing angle. We employ a full set of leptonic sum rules as required by the unitarity of the lepton mixing matrix, which can be reduced to predictions for the observable mixing angles and the Dirac C P -violating phase in terms of model parameters. These sum rules are investigated within a given set of theoretical scenarios for the neutrino sector diagonalization matrix for several known classes of charged lepton corrections. The results provide explicit maps of the allowed model parameter space within each given scenario and assumed form of charged lepton perturbations.

Enhanced magneto-optical Kerr effect at Fe/insulator interfaces

NASA Astrophysics Data System (ADS)

Gu, Bo; Takahashi, Saburo; Maekawa, Sadamichi

2017-12-01

Using density functional theory calculations, we have found an enhanced magneto-optical Kerr effect in Fe/insulator interfaces. The results of our study indicate that interfacial Fe atoms in the Fe films have a low-dimensional nature, which causes the following two effects: (i) The diagonal component σx x of the optical conductivity decreases dramatically because the hopping integral for electrons between Fe atoms is suppressed by the low dimensionality. (ii) The off-diagonal component σx y of the optical conductivity does not change at low photon energies, but it is enhanced at photon energies around 2 eV, where we obtain enhanced orbital magnetic moments and spin-orbit correlations for the interfacial Fe atoms. A large Kerr angle develops in proportion to the ratio σx y/σx x . Our findings indicate an efficient way to enhance the effect of spin-orbit coupling at metal/insulator interfaces without using heavy elements.

Low-rank matrix decomposition and spatio-temporal sparse recovery for STAP radar

DOE PAGES

Sen, Satyabrata

2015-08-04

We develop space-time adaptive processing (STAP) methods by leveraging the advantages of sparse signal processing techniques in order to detect a slowly-moving target. We observe that the inherent sparse characteristics of a STAP problem can be formulated as the low-rankness of clutter covariance matrix when compared to the total adaptive degrees-of-freedom, and also as the sparse interference spectrum on the spatio-temporal domain. By exploiting these sparse properties, we propose two approaches for estimating the interference covariance matrix. In the first approach, we consider a constrained matrix rank minimization problem (RMP) to decompose the sample covariance matrix into a low-rank positivemore » semidefinite and a diagonal matrix. The solution of RMP is obtained by applying the trace minimization technique and the singular value decomposition with matrix shrinkage operator. Our second approach deals with the atomic norm minimization problem to recover the clutter response-vector that has a sparse support on the spatio-temporal plane. We use convex relaxation based standard sparse-recovery techniques to find the solutions. With extensive numerical examples, we demonstrate the performances of proposed STAP approaches with respect to both the ideal and practical scenarios, involving Doppler-ambiguous clutter ridges, spatial and temporal decorrelation effects. As a result, the low-rank matrix decomposition based solution requires secondary measurements as many as twice the clutter rank to attain a near-ideal STAP performance; whereas the spatio-temporal sparsity based approach needs a considerably small number of secondary data.« less

On the Maximum Storage Capacity of the Hopfield Model

PubMed Central

Folli, Viola; Leonetti, Marco; Ruocco, Giancarlo

2017-01-01

Recurrent neural networks (RNN) have traditionally been of great interest for their capacity to store memories. In past years, several works have been devoted to determine the maximum storage capacity of RNN, especially for the case of the Hopfield network, the most popular kind of RNN. Analyzing the thermodynamic limit of the statistical properties of the Hamiltonian corresponding to the Hopfield neural network, it has been shown in the literature that the retrieval errors diverge when the number of stored memory patterns (P) exceeds a fraction (≈ 14%) of the network size N. In this paper, we study the storage performance of a generalized Hopfield model, where the diagonal elements of the connection matrix are allowed to be different from zero. We investigate this model at finite N. We give an analytical expression for the number of retrieval errors and show that, by increasing the number of stored patterns over a certain threshold, the errors start to decrease and reach values below unit for P ≫ N. We demonstrate that the strongest trade-off between efficiency and effectiveness relies on the number of patterns (P) that are stored in the network by appropriately fixing the connection weights. When P≫N and the diagonal elements of the adjacency matrix are not forced to be zero, the optimal storage capacity is obtained with a number of stored memories much larger than previously reported. This theory paves the way to the design of RNN with high storage capacity and able to retrieve the desired pattern without distortions. PMID:28119595

Thouless energy and multifractality across the many-body localization transition

NASA Astrophysics Data System (ADS)

Serbyn, Maksym; Papić, Z.; Abanin, Dmitry A.

2017-09-01

Thermal and many-body localized phases are separated by a dynamical phase transition of a new kind. We analyze the distribution of off-diagonal matrix elements of local operators across this transition in two different models of disordered spin chains. We show that the behavior of matrix elements can be used to characterize the breakdown of thermalization and to extract the many-body Thouless energy. We find that upon increasing the disorder strength the system enters a critical region around the many-body localization transition. The properties of the system in this region are: (i) the Thouless energy becomes smaller than the level spacing, (ii) the matrix elements show critical dependence on the energy difference, and (iii) the matrix elements, viewed as amplitudes of a fictitious wave function, exhibit strong multifractality. This critical region decreases with the system size, which we interpret as evidence for a diverging correlation length at the many-body localization transition. Our findings show that the correlation length becomes larger than the accessible system sizes in a broad range of disorder strength values and shed light on the critical behavior near the many-body localization transition.

A similarity measure for partially folded proteins: application to unfolded and native-like conformational fluctuations

NASA Astrophysics Data System (ADS)

Larios, Edgar; Yang, Wei Y.; Schulten, K.; Gruebele, M.

2004-12-01

Computing the root-mean-square deviation (RMSD) of a partially folded protein structure from the folded state requires the two structures to be translationally and rotationally aligned. We examine the constraint matrix L that preserves orthogonality of the rotation matrix during minimization of the RMSD. L is proportional to the sensitivity of the RMSD to the rotational alignment matrix. Its trace yields an isotropic reaction coordinate, while its off-diagonal matrix elements are related to the moment of inertia derivative tensor that encodes anisotropic information about the structure. We use L to compare λ-repressor fragment 6-85 (λ 6-85) to several partially folded structures obtained from molecular dynamics simulation (MD), and find that L as a reaction coordinate indeed encodes some information about protein topology. We also apply C α RMSD, L and tryptophan sidechain mobility as criteria for native state structural fluctuations of several λ 6-85 mutants. The mutants' denaturation curves and fluorescence quenching are measured experimentally for comparison. The results are in accord with a recent proposal that structural fluctuations near the chromophore can induce increased native state fluorescence or hyperfluorescence during unfolding of proteins.

A new pre-loaded beam geometric stiffness matrix with full rigid body capabilities

NASA Astrophysics Data System (ADS)

Bosela, P. A.; Fertis, D. G.; Shaker, F. J.

1992-09-01

Space structures, such as the Space Station solar arrays, must be extremely light-weight, flexible structures. Accurate prediction of the natural frequencies and mode shapes is essential for determining the structural adequacy of components, and designing a controls system. The tension pre-load in the 'blanket' of photovoltaic solar collectors, and the free/free boundary conditions of a structure in space, causes serious reservations on the use of standard finite element techniques of solution. In particular, a phenomenon known as 'grounding', or false stiffening, of the stiffness matrix occurs during rigid body rotation. The authors have previously shown that the grounding phenomenon is caused by a lack of rigid body rotational capability, and is typical in beam geometric stiffness matrices formulated by others, including those which contain higher order effects. The cause of the problem was identified as the force imbalance inherent in the formulations. In this paper, the authors develop a beam geometric stiffness matrix for a directed force problem, and show that the resultant global stiffness matrix contains complete rigid body mode capabilities, and performs very well in the diagonalization methodology customarily used in dynamic analysis.

An efficient basis set representation for calculating electrons in molecules

DOE PAGES

Jones, Jeremiah R.; Rouet, Francois -Henry; Lawler, Keith V.; ...

2016-04-27

The method of McCurdy, Baertschy, and Rescigno, is generalised to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules. It uses a basis set of product sinc functions arrayed on a Cartesian grid, and yields 1 kcal/mol precision for valence transition energies with a grid resolution of approximately 0.1 bohr. The Coulomb matrix elements are replaced with matrix elements obtained from the kinetic energy operator. A resolution-of-the-identity approximation renders the primitive one- and two-electron matrix elements diagonal; in other words, the Coulomb operator is local with respect to the grid indices. Themore » calculation of contracted two-electron matrix elements among orbitals requires only O( Nlog (N)) multiplication operations, not O( N 4), where N is the number of basis functions; N = n 3 on cubic grids. The representation not only is numerically expedient, but also produces energies and properties superior to those calculated variationally. Absolute energies, absorption cross sections, transition energies, and ionisation potentials are reported for 1- (He +, H + 2), 2- (H 2, He), 10- (CH 4), and 56-electron (C 8H 8) systems.« less

Determining Diagonal Branches in Mine Ventilation Networks

NASA Astrophysics Data System (ADS)

Krach, Andrzej

2014-12-01

The present paper discusses determining diagonal branches in a mine ventilation network by means of a method based on the relationship A⊗ PT(k, l) = M, which states that the nodal-branch incidence matrix A, modulo-2 multiplied by the transposed path matrix PT(k, l ) from node no. k to node no. l, yields the matrix M where all the elements in rows k and l - corresponding to the start and the end node - are 1, and where the elements in the remaining rows are 0, exclusively. If a row of the matrix M is to contain only "0" elements, the following condition has to be fulfilled: after multiplying the elements of a row of the matrix A by the elements of a column of the matrix PT(k, l), i.e. by the elements of a proper row of the matrix P(k, l ), the result row must display only "0" elements or an even number of "1" entries, as only such a number of "1" entries yields 0 when modulo-2 added - and since the rows of the matrix A correspond to the graph nodes, and the path nodes level is 2 (apart from the nodes k and l, whose level is 1), then the number of "1" elements in a row has to be 0 or 2. If, in turn, the rows k and l of the matrix M are to contain only "1" elements, the following condition has to be fulfilled: after multiplying the elements of the row k or l of the matrix A by the elements of a column of the matrix PT(k, l), the result row must display an uneven number of "1" entries, as only such a number of "1" entries yields 1 when modulo-2 added - and since the rows of the matrix A correspond to the graph nodes, and the level of the i and j path nodes is 1, then the number of "1" elements in a row has to be 1. The process of determining diagonal branches by means of this method was demonstrated using the example of a simple ventilation network with two upcast shafts and one downcast shaft. W artykule przedstawiono metodę wyznaczania bocznic przekątnych w sieci wentylacyjnej kopalni metodą bazującą na zależności A⊗PT(k, l) = M, która podaje, że macierz incydencji węzłowo bocznicowej A pomnożona modulo 2 przez transponowaną macierz ścieżek PT(k, l) od węzła nr k do węzła nr l daje w wyniku macierz M o takich własnościach że ma same jedynki w wierszach k i l, odpowiadającym węzłom początkowemu i końcowemu i same zera w pozostałych wierszach. Warunkiem na to, aby w wierszu macierzy M były same zera jest aby po pomnożeniu elementów wiersza macierzy A przez elementy kolumny macierzy PT(k, l), czyli przez elementy odpowiedniego wiersza macierzy P(k, l), w wierszu wynikowym były same zera lub parzysta liczba jedynek, ponieważ tylko taka liczba jedynek zsumowana modulo 2 daje w wyniku 0, a ponieważ wiersze macierzy A odpowiadają węzłom grafu, a węzły ścieżki są stopnia 2 (oprócz węzłów k i l, które są stopnia 1), to liczba jedynek w wierszu musi być równa 0 lub 2. Natomiast warunkiem na to, aby w wierszach k i l macierzy M były same jedynki jest aby po pomnożeniu elementów wiersza k lub l macierzy A przez elementy kolumny macierzy PT(k, l) w wierszu wynikowym była nieparzysta liczba jedynek, ponieważ tylko taka liczba jedynek zsumowana modulo 2 daje w wyniku 1, a ponieważ wiersze macierzy A odpowiadają węzłom grafu, a węzły k i j ścieżki są stopnia 1, to liczba jedynek w wierszu musi być równa 1. Wyznaczanie bocznic przekątnych tą metodą pokazano na przykładzie prostej sieci wentylacyjnej z dwoma szybami wydechowymi i jednym wdechowym.

Physical and mechanical properties of spinach for whole-surface online imaging inspection

NASA Astrophysics Data System (ADS)

Tang, Xiuying; Mo, Chang Y.; Chan, Diane E.; Peng, Yankun; Qin, Jianwei; Yang, Chun-Chieh; Kim, Moon S.; Chao, Kuanglin

2011-06-01

The physical and mechanical properties of baby spinach were investigated, including density, Young's modulus, fracture strength, and friction coefficient. The average apparent density of baby spinach leaves was 0.5666 g/mm3. The tensile tests were performed using parallel, perpendicular, and diagonal directions with respect to the midrib of each leaf. The test results showed that the mechanical properties of spinach are anisotropic. For the parallel, diagonal, and perpendicular test directions, the average values for the Young's modulus values were found to be 2.137MPa, 1.0841 MPa, and 0.3914 MPa, respectively, and the average fracture strength values were 0.2429 MPa, 0.1396 MPa, and 0.1113 MPa, respectively. The static and kinetic friction coefficient between the baby spinach and conveyor belt were researched, whose test results showed that the average coefficients of kinetic and maximum static friction between the adaxial (front side) spinach leaf surface and conveyor belt were 1.2737 and 1.3635, respectively, and between the abaxial (back side) spinach leaf surface and conveyor belt were 1.1780 and 1.2451 respectively. These works provide the basis for future development of a whole-surface online imaging inspection system that can be used by the commercial vegetable processing industry to reduce food safety risks.

Application of Financial Risk-reward Theory to Link and Network Optimization

DTIC Science & Technology

2011-10-01

OFDM systems the matrices V k and U k are Fourier matrices which diagonalize a circulant or block-circulant matrix Hk [18]. In multi-antenna systems...probability α=Pr(η r <=t) Figure 13: Mean link spectral efficiency as a function of target link spectral efficiency ηt and outage probability ζ in a MIMO ...in a MIMO channel. Distribution A: Approved for public release; distribution is unlimited. 41 (75) 0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1 0 2 4 6 8

Orthogonal bases of invariants in tensor models

NASA Astrophysics Data System (ADS)

Diaz, Pablo; Rey, Soo-Jong

2018-02-01

Representation theory provides an efficient framework to count and classify invariants in tensor models of (gauge) symmetry G d = U( N 1) ⊗ · · · ⊗ U( N d ) . We show that there are two natural ways of counting invariants, one for arbitrary G d and another valid for large rank of G d . We construct basis of invariant operators based on the counting, and compute correlators of their elements. The basis associated with finite rank of G d diagonalizes two-point function. It is analogous to the restricted Schur basis used in matrix models. We comment on future directions for investigation.

Z H η vertex in the simplest little Higgs model

NASA Astrophysics Data System (ADS)

He, Shi-Ping; Mao, Ying-nan; Zhang, Chen; Zhu, Shou-hua

2018-04-01

The issue of deriving Z H η vertex in the simplest little Higgs (SLH) model is revisited. Special attention is paid to the treatment of noncanonically-normalized scalar kinetic matrix and vector-scalar two-point transitions. We elucidate a general procedure to diagonalize a general vector-scalar system in gauge theories and apply it to the case of SLH. The resultant Z H η vertex is found to be different from those which have already existed in the literature for a long time. We also present an understanding of this issue from an effective field theory viewpoint.

Fetal ECG extraction using independent component analysis by Jade approach

NASA Astrophysics Data System (ADS)

Giraldo-Guzmán, Jader; Contreras-Ortiz, Sonia H.; Lasprilla, Gloria Isabel Bautista; Kotas, Marian

2017-11-01

Fetal ECG monitoring is a useful method to assess the fetus health and detect abnormal conditions. In this paper we propose an approach to extract fetal ECG from abdomen and chest signals using independent component analysis based on the joint approximate diagonalization of eigenmatrices approach. The JADE approach avoids redundancy, what reduces matrix dimension and computational costs. Signals were filtered with a high pass filter to eliminate low frequency noise. Several levels of decomposition were tested until the fetal ECG was recognized in one of the separated sources output. The proposed method shows fast and good performance.

The Masked Sample Covariance Estimator: An Analysis via the Matrix Laplace Transform

DTIC Science & Technology

2012-02-01

Variables: Suppose that we divide the stock market into disjoint sectors, and we would like to study the interactions among the monthly returns for...vector to conform with the market sectors, and we estimate only the entries in the diagonal blocks. Spatial or Temporal Localization: A simple random model...eαW1A c ] ≤ 4p e−B/2κ 2 = 1 n . Introduce this expression into (4.11) to conclude that E[exp(2θεM xx∗)1A c ] 4 1 n · I. (4.17) 20 RICHARD Y. CHEN

Absence of Long-Range Order in a Triangular Spin System with Dipolar Interactions

NASA Astrophysics Data System (ADS)

Keleş, Ahmet; Zhao, Erhai

2018-05-01

The antiferromagnetic Heisenberg model on the triangular lattice is perhaps the best known example of frustrated magnets, but it orders at low temperatures. Recent density matrix renormalization group (DMRG) calculations find that the next nearest neighbor interaction J2 enhances the frustration, and it leads to a spin liquid for J2/J1∈(0.08 ,0.15 ). In addition, a DMRG study of a dipolar Heisenberg model with longer range interactions gives evidence for a spin liquid at a small dipole tilting angle θ ∈[0 ,1 0 ° ). In both cases, the putative spin liquid region appears to be small. Here, we show that for the triangular lattice dipolar Heisenberg model, a robust quantum paramagnetic phase exists in a surprisingly wide region, θ ∈[0 ,5 4 ° ) , for dipoles tilted along the lattice diagonal direction. We obtain the phase diagram of the model by functional renormalization group (RG), which treats all magnetic instabilities on equal footing. The quantum paramagnetic phase is characterized by a smooth continuous flow of vertex functions and spin susceptibility down to the lowest RG scale, in contrast to the apparent breakdown of RG flow in phases with stripe or spiral order. Our finding points to a promising direction to search for quantum spin liquids in ultracold dipolar molecules.

Spins Dynamics in a Dissipative Environment: Hierarchal Equations of Motion Approach Using a Graphics Processing Unit (GPU).

PubMed

Tsuchimoto, Masashi; Tanimura, Yoshitaka

2015-08-11

A system with many energy states coupled to a harmonic oscillator bath is considered. To study quantum non-Markovian system-bath dynamics numerically rigorously and nonperturbatively, we developed a computer code for the reduced hierarchy equations of motion (HEOM) for a graphics processor unit (GPU) that can treat the system as large as 4096 energy states. The code employs a Padé spectrum decomposition (PSD) for a construction of HEOM and the exponential integrators. Dynamics of a quantum spin glass system are studied by calculating the free induction decay signal for the cases of 3 × 2 to 3 × 4 triangular lattices with antiferromagnetic interactions. We found that spins relax faster at lower temperature due to transitions through a quantum coherent state, as represented by the off-diagonal elements of the reduced density matrix, while it has been known that the spins relax slower due to suppression of thermal activation in a classical case. The decay of the spins are qualitatively similar regardless of the lattice sizes. The pathway of spin relaxation is analyzed under a sudden temperature drop condition. The Compute Unified Device Architecture (CUDA) based source code used in the present calculations is provided as Supporting Information .

Quantum mechanical model for the anticarcinogenic effect of extremely-low-frequency electromagnetic fields on early chemical hepatocarcinogenesis

NASA Astrophysics Data System (ADS)

Godina-Nava, Juan José; Torres-Vega, Gabino; López-Riquelme, Germán Octavio; López-Sandoval, Eduardo; Samana, Arturo Rodolfo; García Velasco, Fermín; Hernández-Aguilar, Claudia; Domínguez-Pacheco, Arturo

2017-02-01

Using the conventional Haberkorn approach, it is evaluated the recombination of the radical pair (RP) singlet spin state to study theoretically the cytoprotective effect of an extremely-low-frequency electromagnetic field (ELF-EMF) on early stages of hepatic cancer chemically induced in rats. The proposal is that ELF-EMF modulates the interconversion rate of singlet and triplet spin states of the RP populations modifying the products from the metabolization of carcinogens. Previously, we found that the daily treatment with ELF-EMF 120 Hz inhibited the number and area of preneoplastic lesions in chemical carcinogenesis. The singlet spin population is evaluated diagonalizing the spin density matrix through the Lanczos method in a radical pair mechanism (RPM). Using four values of the interchange energy, we have studied the variations over the singlet population. The low magnetic field effect as a test of the influence over the enzymatic chemical reaction is evaluated calculating the quantum yield. Through a bootstrap technique the range is found for the singlet decay rate for the process. Applying the quantum measurements concept, we addressed the impact toward hepatic cells. The result contributes to improving our understanding of the chemical carcinogenesis process affected by charged particles that damage the DNA.

Propagation of polarised light in bent hi-bi spun fibres

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

Przhiyalkovsky, Ya V; Morshnev, S K; Starostin, N I

The evolution of polarisation states (PS's) of broadband light propagating through a bent optical fibre with a helical structure of its refractive index anisotropy (hi-bi spun fibre) has been studied theoretically and experimentally. It has been shown that there exists a coordinate system of PS's in which the differential Jones matrix can be replaced by a diagonal matrix, which allows the polarisation parameters of the output broadband light to be readily calculated with sufficient accuracy. We have derived a formula for evaluating the magneto-optical sensitivity of a bent spun fibre. An approach has been proposed for restoring the degree ofmore » polarisation of light in a bent hi-bi spun fibre and, as a consequence, the visibility (contrast) of the interferometer in a current sensor with a sensing element based on the fibre under consideration. (optical fibres)« less

Baryon asymmetry from leptogenesis with four zero neutrino Yukawa textures

NASA Astrophysics Data System (ADS)

Adhikary, Biswajit; Ghosal, Ambar; Roy, Probir

2011-01-01

The generation of the right amount of baryon asymmetry η of the Universe from supersymmetric leptogenesis is studied within the type-I seesaw framework with three heavy singlet Majorana neutrinos Ni (i = 1,2,3) and their superpartners. We assume the occurrence of four zeroes in the neutrino Yukawa coupling matrix Yν, taken to be μτ symmetric, in the weak basis where Ni (with real masses Mi > 0) and the charged leptons lα (α = e,μ,τ) are mass diagonal. The quadrant of the single nontrivial phase, allowed in the corresponding light neutrino mass matrix mν, gets fixed and additional constraints ensue from the requirement of matching η with its observed value. Special attention is paid to flavor effects in the washout of the lepton asymmetry. We also comment on the role of small departures from high scale μτ symmetry due to RG evolution.

Design of a Variational Multiscale Method for Turbulent Compressible Flows

NASA Technical Reports Server (NTRS)

Diosady, Laslo Tibor; Murman, Scott M.

2013-01-01

A spectral-element framework is presented for the simulation of subsonic compressible high-Reynolds-number flows. The focus of the work is maximizing the efficiency of the computational schemes to enable unsteady simulations with a large number of spatial and temporal degrees of freedom. A collocation scheme is combined with optimized computational kernels to provide a residual evaluation with computational cost independent of order of accuracy up to 16th order. The optimized residual routines are used to develop a low-memory implicit scheme based on a matrix-free Newton-Krylov method. A preconditioner based on the finite-difference diagonalized ADI scheme is developed which maintains the low memory of the matrix-free implicit solver, while providing improved convergence properties. Emphasis on low memory usage throughout the solver development is leveraged to implement a coupled space-time DG solver which may offer further efficiency gains through adaptivity in both space and time.

Noncommutative mapping from the symplectic formalism

NASA Astrophysics Data System (ADS)

De Andrade, M. A.; Neves, C.

2018-01-01

Bopp's shifts will be generalized through a symplectic formalism. A special procedure, like "diagonalization," which drives the completely deformed symplectic matrix to the standard symplectic form was found as suggested by Faddeev-Jackiw. Consequently, the correspondent transformation matrix guides the mapping from commutative to noncommutative (NC) phase-space coordinates. Bopp's shifts may be directly generalized from this mapping. In this context, all the NC and scale parameters, introduced into the brackets, will be lifted to the Hamiltonian. Well-known results, obtained using ⋆-product, will be reproduced without considering that the NC parameters are small (≪1). Besides, it will be shown that different choices for NC algebra among the symplectic variables generate distinct dynamical systems, in which they may not even connect with each other, and that some of them can preserve, break, or restore the symmetry of the system. Further, we will also discuss the charge and mass rescaling in a simple model.

Dynamic Jahn-Teller effect: Calculation of fine structure spectrum, isotope shift and Zeeman behavior at deep center Ni2+ in CdS

NASA Astrophysics Data System (ADS)

Schoepp, Juergen

The internal transition of the deep center Ni2+ in II to IV semiconductor cadmium sulfide is examined with reference to crystal field theory. An algorithm was developed for calculation, in a basis fitted to trigonal symmetry, of fine structure operator matrix which is made of the sum of operators from spin trajectory coupling, trigonal field and electron phonon coupling. The dependence of energy level on the mass was calculated in order to examine the isotropy effect at Ni2+ transition. The mass dependence of phonon energy was estimated in an atomic cluster by using a valence force model from Keating for elastic energy. The Zeeman behavior of Ni2+ transition was examined for magnetic fields; the Zeeman operator was added to the fine structure operator and the resulting matrix was diagonalized. It is noticed that calculations are quantitatively and qualitatively in agreement with experiments.

Low-temperature anomalies in the dynamic elastic moduli of cubic AIIBVI crystals with 3d-transition metal impurities

NASA Astrophysics Data System (ADS)

Lonchakov, A. T.

2011-04-01

A negative paramagnetic contribution to the dynamic elastic moduli is identified in AIIBVI:3d wide band-gap compounds for the first time. It appears as a paramagnetic elastic, or, briefly, paraelastic, susceptibility. These compounds are found to have a linear temperature dependence for the inverse paraelastic susceptibility. This is explained by a contribution from the diagonal matrix elements of the orbit-lattice interaction operators in the energy of the spin-orbital states of the 3d-ion as a function of applied stress (by analogy with the Curie contribution to the magnetic susceptibility). The inverse paraelastic susceptibility of AIIBVI crystals containing non-Kramers 3d-ions is found to deviate from linearity with decreasing temperature and reaches saturation. This effect is explained by a contribution from nondiagonal matrix elements (analogous to the well known van Vleck contribution to the magnetic susceptibility of paramagnets).

Solution of the Skyrme-Hartree-Fock-Bogolyubov equations in the Cartesian deformed harmonic-oscillator basis.. (VII) HFODD (v2.49t): A new version of the program

NASA Astrophysics Data System (ADS)

Schunck, N.; Dobaczewski, J.; McDonnell, J.; Satuła, W.; Sheikh, J. A.; Staszczak, A.; Stoitsov, M.; Toivanen, P.

2012-01-01

We describe the new version (v2.49t) of the code HFODD which solves the nuclear Skyrme-Hartree-Fock (HF) or Skyrme-Hartree-Fock-Bogolyubov (HFB) problem by using the Cartesian deformed harmonic-oscillator basis. In the new version, we have implemented the following physics features: (i) the isospin mixing and projection, (ii) the finite-temperature formalism for the HFB and HF + BCS methods, (iii) the Lipkin translational energy correction method, (iv) the calculation of the shell correction. A number of specific numerical methods have also been implemented in order to deal with large-scale multi-constraint calculations and hardware limitations: (i) the two-basis method for the HFB method, (ii) the Augmented Lagrangian Method (ALM) for multi-constraint calculations, (iii) the linear constraint method based on the approximation of the RPA matrix for multi-constraint calculations, (iv) an interface with the axial and parity-conserving Skyrme-HFB code HFBTHO, (v) the mixing of the HF or HFB matrix elements instead of the HF fields. Special care has been paid to using the code on massively parallel leadership class computers. For this purpose, the following features are now available with this version: (i) the Message Passing Interface (MPI) framework, (ii) scalable input data routines, (iii) multi-threading via OpenMP pragmas, (iv) parallel diagonalization of the HFB matrix in the simplex-breaking case using the ScaLAPACK library. Finally, several little significant errors of the previous published version were corrected. New version program summaryProgram title:HFODD (v2.49t) Catalogue identifier: ADFL_v3_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADFL_v3_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public Licence v3 No. of lines in distributed program, including test data, etc.: 190 614 No. of bytes in distributed program, including test data, etc.: 985 898 Distribution format: tar.gz Programming language: FORTRAN-90 Computer: Intel Pentium-III, Intel Xeon, AMD-Athlon, AMD-Opteron, Cray XT4, Cray XT5 Operating system: UNIX, LINUX, Windows XP Has the code been vectorized or parallelized?: Yes, parallelized using MPI RAM: 10 Mwords Word size: The code is written in single-precision for the use on a 64-bit processor. The compiler option -r8 or +autodblpad (or equivalent) has to be used to promote all real and complex single-precision floating-point items to double precision when the code is used on a 32-bit machine. Classification: 17.22 Catalogue identifier of previous version: ADFL_v2_2 Journal reference of previous version: Comput. Phys. Comm. 180 (2009) 2361 External routines: The user must have access to the NAGLIB subroutine f02axe, or LAPACK subroutines zhpev, zhpevx, zheevr, or zheevd, which diagonalize complex hermitian matrices, the LAPACK subroutines dgetri and dgetrf which invert arbitrary real matrices, the LAPACK subroutines dsyevd, dsytrf and dsytri which compute eigenvalues and eigenfunctions of real symmetric matrices, the LINPACK subroutines zgedi and zgeco, which invert arbitrary complex matrices and calculate determinants, the BLAS routines dcopy, dscal, dgeem and dgemv for double-precision linear algebra and zcopy, zdscal, zgeem and zgemv for complex linear algebra, or provide another set of subroutines that can perform such tasks. The BLAS and LAPACK subroutines can be obtained from the Netlib Repository at the University of Tennessee, Knoxville: http://netlib2.cs.utk.edu/. Does the new version supersede the previous version?: Yes Nature of problem: The nuclear mean field and an analysis of its symmetries in realistic cases are the main ingredients of a description of nuclear states. Within the Local Density Approximation, or for a zero-range velocity-dependent Skyrme interaction, the nuclear mean field is local and velocity dependent. The locality allows for an effective and fast solution of the self-consistent Hartree-Fock equations, even for heavy nuclei, and for various nucleonic ( n-particle- n-hole) configurations, deformations, excitation energies, or angular momenta. Similarly, Local Density Approximation in the particle-particle channel, which is equivalent to using a zero-range interaction, allows for a simple implementation of pairing effects within the Hartree-Fock-Bogolyubov method. Solution method: The program uses the Cartesian harmonic oscillator basis to expand single-particle or single-quasiparticle wave functions of neutrons and protons interacting by means of the Skyrme effective interaction and zero-range pairing interaction. The expansion coefficients are determined by the iterative diagonalization of the mean-field Hamiltonians or Routhians which depend non-linearly on the local neutron and proton densities. Suitable constraints are used to obtain states corresponding to a given configuration, deformation or angular momentum. The method of solution has been presented in: [J. Dobaczewski, J. Dudek, Comput. Phys. Commun. 102 (1997) 166]. Reasons for new version: Version 2.49s of HFODD provides a number of new options such as the isospin mixing and projection of the Skyrme functional, the finite-temperature HF and HFB formalism and optimized methods to perform multi-constrained calculations. It is also the first version of HFODD to contain threading and parallel capabilities. Summary of revisions: Isospin mixing and projection of the HF states has been implemented. The finite-temperature formalism for the HFB equations has been implemented. The Lipkin translational energy correction method has been implemented. Calculation of the shell correction has been implemented. The two-basis method for the solution to the HFB equations has been implemented. The Augmented Lagrangian Method (ALM) for calculations with multiple constraints has been implemented. The linear constraint method based on the cranking approximation of the RPA matrix has been implemented. An interface between HFODD and the axially-symmetric and parity-conserving code HFBTHO has been implemented. The mixing of the matrix elements of the HF or HFB matrix has been implemented. A parallel interface using the MPI library has been implemented. A scalable model for reading input data has been implemented. OpenMP pragmas have been implemented in three subroutines. The diagonalization of the HFB matrix in the simplex-breaking case has been parallelized using the ScaLAPACK library. Several little significant errors of the previous published version were corrected. Running time: In serial mode, running 6 HFB iterations for 152Dy for conserved parity and signature symmetries in a full spherical basis of N=14 shells takes approximately 8 min on an AMD Opteron processor at 2.6 GHz, assuming standard BLAS and LAPACK libraries. As a rule of thumb, runtime for HFB calculations for parity and signature conserved symmetries roughly increases as N, where N is the number of full HO shells. Using custom-built optimized BLAS and LAPACK libraries (such as in the ATLAS implementation) can bring down the execution time by 60%. Using the threaded version of the code with 12 threads and threaded BLAS libraries can bring an additional factor 2 speed-up, so that the same 6 HFB iterations now take of the order of 2 min 30 s.

Efficient Broadband Simulation of Fluid-Structure Coupling for Membrane-Type Acoustic Transducer Arrays Using the Multilevel Fast Multipole Algorithm.

PubMed

Shieh, Bernard; Sabra, Karim G; Degertekin, F Levent

2016-11-01

A boundary element model provides great flexibility for the simulation of membrane-type micromachined ultrasonic transducers (MUTs) in terms of membrane shape, actuating mechanism, and array layout. Acoustic crosstalk is accounted for through a mutual impedance matrix that captures the primary crosstalk mechanism of dispersive-guided modes generated at the fluid-solid interface. However, finding the solution to the fully populated boundary element matrix equation using standard techniques requires computation time and memory usage that scales by the cube and by the square of the number of nodes, respectively, limiting simulation to a small number of membranes. We implement a solver with improved speed and efficiency through the application of a multilevel fast multipole algorithm (FMA). By approximating the fields of collections of nodes using multipole expansions of the free-space Green's function, an FMA solver can enable the simulation of hundreds of thousands of nodes while incurring an approximation error that is controllable. Convergence is drastically improved using a problem-specific block-diagonal preconditioner. We demonstrate the solver's capabilities by simulating a 32-element 7-MHz 1-D capacitive MUT (CMUT) phased array with 2880 membranes. The array is simulated using 233280 nodes for a very wide frequency band up to 50 MHz. For a simulation with 15210 nodes, the FMA solver performed ten times faster and used 32 times less memory than a standard solver based on LU decomposition. We investigate the effects of mesh density and phasing on the predicted array response and find that it is necessary to use about seven nodes over the width of the membrane to observe convergence of the solution-even below the first membrane resonance frequency-due to the influence of higher order membrane modes.

Spin-orbital quantum liquid on the honeycomb lattice

NASA Astrophysics Data System (ADS)

Corboz, Philippe

2013-03-01

The symmetric Kugel-Khomskii can be seen as a minimal model describing the interactions between spin and orbital degrees of freedom in transition-metal oxides with orbital degeneracy, and it is equivalent to the SU(4) Heisenberg model of four-color fermionic atoms. We present simulation results for this model on various two-dimensional lattices obtained with infinite projected-entangled pair states (iPEPS), an efficient variational tensor-network ansatz for two dimensional wave functions in the thermodynamic limit. This approach can be seen as a two-dimensional generalization of matrix product states - the underlying ansatz of the density matrix renormalization group method. We find a rich variety of exotic phases: while on the square and checkerboard lattices the ground state exhibits dimer-Néel order and plaquette order, respectively, quantum fluctuations on the honeycomb lattice destroy any order, giving rise to a spin-orbital liquid. Our results are supported from flavor-wave theory and exact diagonalization. Furthermore, the properties of the spin-orbital liquid state on the honeycomb lattice are accurately accounted for by a projected variational wave-function based on the pi-flux state of fermions on the honeycomb lattice at 1/4-filling. In that state, correlations are algebraic because of the presence of a Dirac point at the Fermi level, suggesting that the ground state is an algebraic spin-orbital liquid. This model provides a good starting point to understand the recently discovered spin-orbital liquid behavior of Ba3CuSb2O9. The present results also suggest to choose optical lattices with honeycomb geometry in the search for quantum liquids in ultra-cold four-color fermionic atoms. We acknowledge the financial support from the Swiss National Science Foundation.

A Comparative Study of Collagen Matrix Density Effect on Endothelial Sprout Formation Using Experimental and Computational Approaches.

PubMed

Shamloo, Amir; Mohammadaliha, Negar; Heilshorn, Sarah C; Bauer, Amy L

2016-04-01

A thorough understanding of determining factors in angiogenesis is a necessary step to control the development of new blood vessels. Extracellular matrix density is known to have a significant influence on cellular behaviors and consequently can regulate vessel formation. The utilization of experimental platforms in combination with numerical models can be a powerful method to explore the mechanisms of new capillary sprout formation. In this study, using an integrative method, the interplay between the matrix density and angiogenesis was investigated. Owing the fact that the extracellular matrix density is a global parameter that can affect other parameters such as pore size, stiffness, cell-matrix adhesion and cross-linking, deeper understanding of the most important biomechanical or biochemical properties of the ECM causing changes in sprout morphogenesis is crucial. Here, we implemented both computational and experimental methods to analyze the mechanisms responsible for the influence of ECM density on the sprout formation that is difficult to be investigated comprehensively using each of these single methods. For this purpose, we first utilized an innovative approach to quantify the correspondence of the simulated collagen fibril density to the collagen density in the experimental part. Comparing the results of the experimental study and computational model led to some considerable achievements. First, we verified the results of the computational model using the experimental results. Then, we reported parameters such as the ratio of proliferating cells to migrating cells that was difficult to obtain from experimental study. Finally, this integrative system led to gain an understanding of the possible mechanisms responsible for the effect of ECM density on angiogenesis. The results showed that stable and long sprouts were observed at an intermediate collagen matrix density of 1.2 and 1.9 mg/ml due to a balance between the number of migrating and proliferating cells. As a result of weaker connections between the cells and matrix, a lower collagen matrix density (0.7 mg/ml) led to unstable and broken sprouts. However, higher matrix density (2.7 mg/ml) suppressed sprout formation due to the high level of matrix entanglement, which inhibited cell migration. This study also showed that extracellular matrix density can influence sprout branching. Our experimental results support this finding.

Design of three-well indirect pumping terahertz quantum cascade lasers for high optical gain based on nonequilibrium Green's function analysis

NASA Astrophysics Data System (ADS)

Liu, Tao; Kubis, Tillmann; Jie Wang, Qi; Klimeck, Gerhard

2012-03-01

The nonequilibrium Green's function approach is applied to the design of three-well indirect pumping terahertz (THz) quantum cascade lasers (QCLs) based on a resonant phonon depopulation scheme. The effects of the anticrossing of the injector states and the dipole matrix element of the laser levels on the optical gain of THz QCLs are studied. The results show that a design that results in a more pronounced anticrossing of the injector states will achieve a higher optical gain in the indirect pumping scheme compared to the traditional resonant-tunneling injection scheme. This offers in general a more efficient coherent resonant-tunneling transport of electrons in the indirect pumping scheme. It is also shown that, for operating temperatures below 200 K and low lasing frequencies, larger dipole matrix elements, i.e., vertical optical transitions, offer a higher optical gain. In contrast, in the case of high lasing frequencies, smaller dipole matrix elements, i.e., diagonal optical transitions are better for achieving a higher optical gain.

Quadrupole collectivity in 42Ca from low-energy Coulomb excitation with AGATA

NASA Astrophysics Data System (ADS)

Hadyńska-Klęk, K.; Napiorkowski, P. J.; Zielińska, M.; Srebrny, J.; Maj, A.; Azaiez, F.; Valiente Dobón, J. J.; Kicińska-Habior, M.; Nowacki, F.; Naïdja, H.; Bounthong, B.; Rodríguez, T. R.; de Angelis, G.; Abraham, T.; Anil Kumar, G.; Bazzacco, D.; Bellato, M.; Bortolato, D.; Bednarczyk, P.; Benzoni, G.; Berti, L.; Birkenbach, B.; Bruyneel, B.; Brambilla, S.; Camera, F.; Chavas, J.; Cederwall, B.; Charles, L.; Ciemała, M.; Cocconi, P.; Coleman-Smith, P.; Colombo, A.; Corsi, A.; Crespi, F. C. L.; Cullen, D. M.; Czermak, A.; Désesquelles, P.; Doherty, D. T.; Dulny, B.; Eberth, J.; Farnea, E.; Fornal, B.; Franchoo, S.; Gadea, A.; Giaz, A.; Gottardo, A.; Grave, X.; Grębosz, J.; Görgen, A.; Gulmini, M.; Habermann, T.; Hess, H.; Isocrate, R.; Iwanicki, J.; Jaworski, G.; Judson, D. S.; Jungclaus, A.; Karkour, N.; Kmiecik, M.; Karpiński, D.; Kisieliński, M.; Kondratyev, N.; Korichi, A.; Komorowska, M.; Kowalczyk, M.; Korten, W.; Krzysiek, M.; Lehaut, G.; Leoni, S.; Ljungvall, J.; Lopez-Martens, A.; Lunardi, S.; Maron, G.; Mazurek, K.; Menegazzo, R.; Mengoni, D.; Merchán, E.; Męczyński, W.; Michelagnoli, C.; Million, B.; Myalski, S.; Napoli, D. R.; Niikura, M.; Obertelli, A.; Özmen, S. F.; Palacz, M.; Próchniak, L.; Pullia, A.; Quintana, B.; Rampazzo, G.; Recchia, F.; Redon, N.; Reiter, P.; Rosso, D.; Rusek, K.; Sahin, E.; Salsac, M.-D.; Söderström, P.-A.; Stefan, I.; Stézowski, O.; Styczeń, J.; Theisen, Ch.; Toniolo, N.; Ur, C. A.; Wadsworth, R.; Wasilewska, B.; Wiens, A.; Wood, J. L.; Wrzosek-Lipska, K.; Ziębliński, M.

2018-02-01

A Coulomb-excitation experiment to study electromagnetic properties of 42Ca was performed using a 170-MeV calcium beam from the TANDEM XPU facility at INFN Laboratori Nazionali di Legnaro. γ rays from excited states in 42Ca were measured with the AGATA spectrometer. The magnitudes and relative signs of ten E 2 matrix elements coupling six low-lying states in 42Ca, including the diagonal E 2 matrix elements of 21+ and 22+ states, were determined using the least-squares code gosia. The obtained set of reduced E 2 matrix elements was analyzed using the quadrupole sum rule method and yielded overall quadrupole deformation for 01,2 + and 21,2 + states, as well as triaxiality for 01,2 + states, establishing the coexistence of a weakly deformed ground-state band and highly deformed slightly triaxial sideband in 42Ca. The experimental results were compared with the state-of-the-art large-scale shell-model and beyond-mean-field calculations, which reproduce well the general picture of shape coexistence in 42Ca.

Sparse Gaussian elimination with controlled fill-in on a shared memory multiprocessor

NASA Technical Reports Server (NTRS)

Alaghband, Gita; Jordan, Harry F.

1989-01-01

It is shown that in sparse matrices arising from electronic circuits, it is possible to do computations on many diagonal elements simultaneously. A technique for obtaining an ordered compatible set directly from the ordered incompatible table is given. The ordering is based on the Markowitz number of the pivot candidates. This technique generates a set of compatible pivots with the property of generating few fills. A novel heuristic algorithm is presented that combines the idea of an order-compatible set with a limited binary tree search to generate several sets of compatible pivots in linear time. An elimination set for reducing the matrix is generated and selected on the basis of a minimum Markowitz sum number. The parallel pivoting technique presented is a stepwise algorithm and can be applied to any submatrix of the original matrix. Thus, it is not a preordering of the sparse matrix and is applied dynamically as the decomposition proceeds. Parameters are suggested to obtain a balance between parallelism and fill-ins. Results of applying the proposed algorithms on several large application matrices using the HEP multiprocessor (Kowalik, 1985) are presented and analyzed.

A reformulation of the coupled perturbed self-consistent field equations entirely within a local atomic orbital density matrix-based scheme

NASA Astrophysics Data System (ADS)

Ochsenfeld, Christian; Head-Gordon, Martin

1997-05-01

To exploit the exponential decay found in numerical studies for the density matrix and its derivative with respect to nuclear displacements, we reformulate the coupled perturbed self-consistent field (CPSCF) equations and a quadratically convergent SCF (QCSCF) method for Hartree-Fock and density functional theory within a local density matrix-based scheme. Our D-CPSCF (density matrix-based CPSCF) and D-QCSCF schemes open the way for exploiting sparsity and to achieve asymptotically linear scaling of computational complexity with molecular size ( M), in case of D-CPSCF for all O( M) derivative densities. Furthermore, these methods are even for small molecules strongly competitive to conventional algorithms.

Scalar Casimir densities and forces for parallel plates in cosmic string spacetime

NASA Astrophysics Data System (ADS)

Bezerra de Mello, E. R.; Saharian, A. A.; Abajyan, S. V.

2018-04-01

We analyze the Green function, the Casimir densities and forces associated with a massive scalar quantum field confined between two parallel plates in a higher dimensional cosmic string spacetime. The plates are placed orthogonal to the string, and the field obeys the Robin boundary conditions on them. The boundary-induced contributions are explicitly extracted in the vacuum expectation values (VEVs) of the field squared and of the energy-momentum tensor for both the single plate and two plates geometries. The VEV of the energy-momentum tensor, in additional to the diagonal components, contains an off diagonal component corresponding to the shear stress. The latter vanishes on the plates in special cases of Dirichlet and Neumann boundary conditions. For points outside the string core the topological contributions in the VEVs are finite on the plates. Near the string the VEVs are dominated by the boundary-free part, whereas at large distances the boundary-induced contributions dominate. Due to the nonzero off diagonal component of the vacuum energy-momentum tensor, in addition to the normal component, the Casimir forces have nonzero component parallel to the boundary (shear force). Unlike the problem on the Minkowski bulk, the normal forces acting on the separate plates, in general, do not coincide if the corresponding Robin coefficients are different. Another difference is that in the presence of the cosmic string the Casimir forces for Dirichlet and Neumann boundary conditions differ. For Dirichlet boundary condition the normal Casimir force does not depend on the curvature coupling parameter. This is not the case for other boundary conditions. A new qualitative feature induced by the cosmic string is the appearance of the shear stress acting on the plates. The corresponding force is directed along the radial coordinate and vanishes for Dirichlet and Neumann boundary conditions. Depending on the parameters of the problem, the radial component of the shear force can be either positive or negative.

A sparse matrix-vector multiplication based algorithm for accurate density matrix computations on systems of millions of atoms

NASA Astrophysics Data System (ADS)

Ghale, Purnima; Johnson, Harley T.

2018-06-01

We present an efficient sparse matrix-vector (SpMV) based method to compute the density matrix P from a given Hamiltonian in electronic structure computations. Our method is a hybrid approach based on Chebyshev-Jackson approximation theory and matrix purification methods like the second order spectral projection purification (SP2). Recent methods to compute the density matrix scale as O(N) in the number of floating point operations but are accompanied by large memory and communication overhead, and they are based on iterative use of the sparse matrix-matrix multiplication kernel (SpGEMM), which is known to be computationally irregular. In addition to irregularity in the sparse Hamiltonian H, the nonzero structure of intermediate estimates of P depends on products of H and evolves over the course of computation. On the other hand, an expansion of the density matrix P in terms of Chebyshev polynomials is straightforward and SpMV based; however, the resulting density matrix may not satisfy the required constraints exactly. In this paper, we analyze the strengths and weaknesses of the Chebyshev-Jackson polynomials and the second order spectral projection purification (SP2) method, and propose to combine them so that the accurate density matrix can be computed using the SpMV computational kernel only, and without having to store the density matrix P. Our method accomplishes these objectives by using the Chebyshev polynomial estimate as the initial guess for SP2, which is followed by using sparse matrix-vector multiplications (SpMVs) to replicate the behavior of the SP2 algorithm for purification. We demonstrate the method on a tight-binding model system of an oxide material containing more than 3 million atoms. In addition, we also present the predicted behavior of our method when applied to near-metallic Hamiltonians with a wide energy spectrum.

Optimization of super-resolution processing using incomplete image sets in PET imaging.

PubMed

Chang, Guoping; Pan, Tinsu; Clark, John W; Mawlawi, Osama R

2008-12-01

Super-resolution (SR) techniques are used in PET imaging to generate a high-resolution image by combining multiple low-resolution images that have been acquired from different points of view (POVs). The number of low-resolution images used defines the processing time and memory storage necessary to generate the SR image. In this paper, the authors propose two optimized SR implementations (ISR-1 and ISR-2) that require only a subset of the low-resolution images (two sides and diagonal of the image matrix, respectively), thereby reducing the overall processing time and memory storage. In an N x N matrix of low-resolution images, ISR-1 would be generated using images from the two sides of the N x N matrix, while ISR-2 would be generated from images across the diagonal of the image matrix. The objective of this paper is to investigate whether the two proposed SR methods can achieve similar performance in contrast and signal-to-noise ratio (SNR) as the SR image generated from a complete set of low-resolution images (CSR) using simulation and experimental studies. A simulation, a point source, and a NEMA/IEC phantom study were conducted for this investigation. In each study, 4 (2 x 2) or 16 (4 x 4) low-resolution images were reconstructed from the same acquired data set while shifting the reconstruction grid to generate images from different POVs. SR processing was then applied in each study to combine all as well as two different subsets of the low-resolution images to generate the CSR, ISR-1, and ISR-2 images, respectively. For reference purpose, a native reconstruction (NR) image using the same matrix size as the three SR images was also generated. The resultant images (CSR, ISR-1, ISR-2, and NR) were then analyzed using visual inspection, line profiles, SNR plots, and background noise spectra. The simulation study showed that the contrast and the SNR difference between the two ISR images and the CSR image were on average 0.4% and 0.3%, respectively. Line profiles of the point source study showed that the three SR images exhibited similar signal amplitudes and FWHM. The NEMA/IEC study showed that the average difference in SNR among the three SR images was 2.1% with respect to one another and they contained similar noise structure. ISR-1 and ISR-2 can be used to replace CSR, thereby reducing the total SR processing time and memory storage while maintaining similar contrast, resolution, SNR, and noise structure.

The symmetries of the system matrix and propagator matrix for anisotropic media and of the system matrix forperiodically layered media

NASA Astrophysics Data System (ADS)

Xu, Guo-Ming; Ni, Si-Dao

1998-11-01

The `auxiliary' symmetry properties of the system matrix (symmetry with respect to the trailing diagonal) for a general anisotropic dissipative medium and the special form for a monoclinic medium are revealed by rearranging the motion-stress vector. The propagator matrix of a single-layer general anisotropic dissipative medium is also shown to have auxiliary symmetry. For the multilayered case, a relatively simple matrix method is utilized to obtain the inverse of the propagator matrix. Further, Woodhouse's inverse of the propagator matrix for a transversely isotropic medium is extended in a clearer form to handle the monoclinic symmetric medium. The properties of a periodic layer system are studied through its system matrix Aly , which is computed from the propagator matrix P. The matrix Aly is then compared with Aeq , the system matrix for the long-wavelength equivalent medium of the periodic isotropic layers. Then we can find how the periodic layered medium departs from its long-wavelength equivalent medium when the wavelength decreases. In our numerical example, the results show that, when λ/D decreases to 6-8, the components of the two matrices will depart from each other. The component ratio of these two matrices increases to its maximum (more than 15 in our numerical test) when λ/D is reduced to 2.3, and then oscillates with λ/D when it is further reduced. The eigenvalues of the system matrix Aly show that the velocities of P and S waves decrease when λ/D is reduced from 6-8 and reach their minimum values when λ/D is reduced to 2.3 and then oscillate afterwards. We compute the time shifts between the peaks of the transmitted waves and the incident waves. The resulting velocity curves show a similar variation to those computed from the eigenvalues of the system matrix Aly , but on a smaller scale. This can be explained by the spectrum width of the incident waves.

Entropy generation, particle creation, and quantum field theory in a cosmological spacetime: When do number and entropy increase\\?

NASA Astrophysics Data System (ADS)

Kandrup, Henry E.

1988-06-01

This paper reexamines the statistical quantum field theory of a free, minimally coupled, real scalar field Φ in a statically bounded, classical Friedmann cosmology, where the time-dependent scale factor Ω(t) tends to constant values Ω1 and Ω2 for tt2. The principal objective is to investigate the intuition that ``entropy'' S correlates with average particle number , so that increases in induced by parametric amplification manifest a one-to-one connection with increases in S. The definition of particle number Nk becomes unambiguous for t>t2 and t- is guaranteed generically to be positive only for special initial data which, in a number representation, are characterized by ``random phases'' in the sense that any relative phase for the projection of ρ(t1) into two different number eigenstates is ``random'' or ``unobservable physically,'' and averaged over in a density matrix. More importantly for the notion of entropy, random-phase initial data also guarantee an increase in the spread of P(\\{k,Nk\\}), so that, e.g., the sum of the variances Δ2N+/-k(t2) exceeds the initial Δ2N+/-k(t1). It is this increasing spread in P, rather than the growth in average numbers per se, which suggests that, for initial data manifesting random phases, SN(t2)>SN(t1), a result established rigorously in the limits of strong and weak particle creation.

Thermodynamic framework for the ground state of a simple quantum system

NASA Astrophysics Data System (ADS)

Souza, Andre M. C.; Nobre, Fernando D.

2017-01-01

The ground state of a two-level system (associated with probabilities p and 1 -p , respectively) defined by a general Hamiltonian H ̂=Ĥ0+λ V ̂ is studied. The simple case characterized by λ =0 , whose Hamiltonian Ĥ0 is represented by a diagonal matrix, is well established and solvable within Boltzmann-Gibbs statistical mechanics; in particular, it follows the third law of thermodynamics, presenting zero entropy (SBG=0 ) at zero temperature (T =0 ). Herein it is shown that the introduction of a perturbation λ V ̂ (λ >0 ) in the Hamiltonian may lead to a nontrivial ground state, characterized by an entropy S [p ] (with S [p ] ≠SBG[p ] ), if the Hermitian operator V ̂ is represented by a 2 ×2 matrix, defined by nonzero off-diagonal elements V12=V21=-z , where z is a real positive number. Hence, this new term in the Hamiltonian, presenting V12≠0 , may produce physically significant changes in the ground state, and especially, it allows for the introduction of an effective temperature θ (θ ∝λ z ), which is shown to be a parameter conjugated to the entropy S . Based on this, one introduces an infinitesimal heatlike quantity, δ Q =θ d S , leading to a consistent thermodynamic framework, and by proposing an infinitesimal form for the first law, a Carnot cycle and thermodynamic potentials are obtained. All results found are very similar to those of usual thermodynamics, through the identification T ↔θ , and particularly the form for the efficiency of the proposed Carnot Cycle. Moreover, S also follows a behavior typical of a third law, i.e., S →0 , when θ →0 .

Thermodynamic framework for the ground state of a simple quantum system.

PubMed

Souza, Andre M C; Nobre, Fernando D

2017-01-01

The ground state of a two-level system (associated with probabilities p and 1-p, respectively) defined by a general Hamiltonian H[over ̂]=H[over ̂]_{0}+λV[over ̂] is studied. The simple case characterized by λ=0, whose Hamiltonian H[over ̂]_{0} is represented by a diagonal matrix, is well established and solvable within Boltzmann-Gibbs statistical mechanics; in particular, it follows the third law of thermodynamics, presenting zero entropy (S_{BG}=0) at zero temperature (T=0). Herein it is shown that the introduction of a perturbation λV[over ̂] (λ>0) in the Hamiltonian may lead to a nontrivial ground state, characterized by an entropy S[p] (with S[p]≠S_{BG}[p]), if the Hermitian operator V[over ̂] is represented by a 2×2 matrix, defined by nonzero off-diagonal elements V_{12}=V_{21}=-z, where z is a real positive number. Hence, this new term in the Hamiltonian, presenting V_{12}≠0, may produce physically significant changes in the ground state, and especially, it allows for the introduction of an effective temperature θ (θ∝λz), which is shown to be a parameter conjugated to the entropy S. Based on this, one introduces an infinitesimal heatlike quantity, δQ=θdS, leading to a consistent thermodynamic framework, and by proposing an infinitesimal form for the first law, a Carnot cycle and thermodynamic potentials are obtained. All results found are very similar to those of usual thermodynamics, through the identification T↔θ, and particularly the form for the efficiency of the proposed Carnot Cycle. Moreover, S also follows a behavior typical of a third law, i.e., S→0, when θ→0.

Frequency-domain elastic full waveform inversion using encoded simultaneous sources

NASA Astrophysics Data System (ADS)

Jeong, W.; Son, W.; Pyun, S.; Min, D.

2011-12-01

Currently, numerous studies have endeavored to develop robust full waveform inversion and migration algorithms. These processes require enormous computational costs, because of the number of sources in the survey. To avoid this problem, the phase encoding technique for prestack migration was proposed by Romero (2000) and Krebs et al. (2009) proposed the encoded simultaneous-source inversion technique in the time domain. On the other hand, Ben-Hadj-Ali et al. (2011) demonstrated the robustness of the frequency-domain full waveform inversion with simultaneous sources for noisy data changing the source assembling. Although several studies on simultaneous-source inversion tried to estimate P- wave velocity based on the acoustic wave equation, seismic migration and waveform inversion based on the elastic wave equations are required to obtain more reliable subsurface information. In this study, we propose a 2-D frequency-domain elastic full waveform inversion technique using phase encoding methods. In our algorithm, the random phase encoding method is employed to calculate the gradients of the elastic parameters, source signature estimation and the diagonal entries of approximate Hessian matrix. The crosstalk for the estimated source signature and the diagonal entries of approximate Hessian matrix are suppressed with iteration as for the gradients. Our 2-D frequency-domain elastic waveform inversion algorithm is composed using the back-propagation technique and the conjugate-gradient method. Source signature is estimated using the full Newton method. We compare the simultaneous-source inversion with the conventional waveform inversion for synthetic data sets of the Marmousi-2 model. The inverted results obtained by simultaneous sources are comparable to those obtained by individual sources, and source signature is successfully estimated in simultaneous source technique. Comparing the inverted results using the pseudo Hessian matrix with previous inversion results provided by the approximate Hessian matrix, it is noted that the latter are better than the former for deeper parts of the model. This work was financially supported by the Brain Korea 21 project of Energy System Engineering, by the Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science and Technology (2010-0006155), by the Energy Efficiency & Resources of the Korea Institute of Energy Technology Evaluation and Planning (KETEP) grant funded by the Korea government Ministry of Knowledge Economy (No. 2010T100200133).

Modified section method for laser-welding of ill-fitting cp Ti and Ni-Cr alloy one-piece cast implant-supported frameworks.

PubMed

Tiossi, R; Falcão-Filho, H; Aguiar Júnior, F A; Rodrigues, R C; Mattos, M da G; Ribeiro, R F

2010-05-01

This study aimed to verify the effect of modified section method and laser-welding on the accuracy of fit of ill-fitting commercially pure titanium (cp Ti) and Ni-Cr alloy one-piece cast frameworks. Two sets of similar implant-supported frameworks were constructed. Both groups of six 3-unit implant-supported fixed partial dentures were cast as one-piece [I: Ni-Cr (control) and II: cp Ti] and evaluated for passive fitting in an optical microscope with both screws tightened and with only one screw tightened. All frameworks were then sectioned in the diagonal axis at the pontic region (III: Ni-Cr and IV: cp Ti). Sectioned frameworks were positioned in the matrix (10-Ncm torque) and laser-welded. Passive fitting was evaluated for the second time. Data were submitted to anova and Tukey-Kramer honestly significant difference tests (P < 0.05). With both screws tightened, one-piece cp Ti group II showed significantly higher misfit values (27.57 +/- 5.06 microm) than other groups (I: 11.19 +/- 2.54 microm, III: 12.88 +/- 2.93 microm, IV: 13.77 +/- 1.51 microm) (P < 0.05). In the single-screw-tightened test, with readings on the opposite side to the tightened side, Ni-Cr cast as one-piece (I: 58.66 +/- 14.30 microm) was significantly different from cp Ti group after diagonal section (IV: 27.51 +/- 8.28 microm) (P < 0.05). On the tightened side, no significant differences were found between groups (P > 0.05). Results showed that diagonally sectioning ill-fitting cp Ti frameworks lowers misfit levels of prosthetic implant-supported frameworks and also improves passivity levels of the same frameworks when compared to one-piece cast structures.

Electrophoresis for genotyping: microtiter array diagonal gel electrophoresis on horizontal polyacrylamide gels, hydrolink, or agarose.

PubMed

Day, I N; Humphries, S E

1994-11-01

Electrophoresis of DNA has been performed traditionally in either an agarose or acrylamide gel matrix. Considerable effort has been directed to improved quality agaroses capable of high resolution, but for small fragments, such as those from polymerase chain reaction (PCR) and post-PCR digests, acrylamide still offers the highest resolution. Although agarose gels can easily be prepared in an open-faced format to gain the conveniences of horizontal electrophoresis, acrylamide does not polymerize in the presence of air and the usual configurations for gel preparation lead to electrophoresis in the vertical dimension. We describe here a very simple device and method to prepare and manipulate horizontal polyacrylamide gels (H-PAGE). In addition, the open-faced horizontal arrangement enables loading of arrays of wells. Since many procedures are undertaken in standard 96-well microtiter plates, we have also designed a device which preserves the exact configuration of the 8 x 12 array and enables electrophoresis in tracks following a 71.6 degrees diagonal between wells (MADGE, microtiter array diagonal gel electrophoresis), using either acrylamide or agarose. This eliminates almost all of the staff time taken in setup, loading, and recordkeeping and offers high resolution for genotyping pattern recognition. The nature and size of the gels allow direct stacking of gels in one tank, so that a tank used typically to analyze 30-60 samples can readily be used to analyze 1000-2000 samples. The gels would also enable robotic loading. Electrophoresis allows analysis of size and charge, parameters inaccessible to liquid-phase methods: thus, genotyping size patterns, variable length repeats, and haplotypes is possible, as well as adaptability to typing of point variations using protocols which create a difference detectable by electrophoresis.

Detection of Matrix Crack Density of CFRP using an Electrical Potential Change Method with Multiple Probes

NASA Astrophysics Data System (ADS)

Todoroki, Akira; Omagari, Kazuomi

Carbon Fiber Reinforced Plastic (CFRP) laminates are adopted for fuel tank structures of next generation space rockets or automobiles. Matrix cracks may cause fuel leak or trigger fatigue damage. A monitoring system of the matrix crack density is required. The authors have developed an electrical resistance change method for the monitoring of delamination cracks in CFRP laminates. Reinforcement fibers are used as a self-sensing system. In the present study, the electric potential method is adopted for matrix crack density monitoring. Finite element analysis (FEA) was performed to investigate the possibility of monitoring matrix crack density using multiple electrodes mounted on a single surface of a specimen. The FEA reveals the matrix crack density increases electrical resistance for a target segment between electrodes. Experimental confirmation was also performed using cross-ply laminates. Eight electrodes were mounted on a single surface of a specimen using silver paste after polishing of the specimen surface with sandpaper. The two outermost electrodes applied electrical current, and the inner electrodes measured electric voltage changes. The slope of electrical resistance during reloading is revealed to be an appropriate index for the detection of matrix crack density.

A theory for modeling ground-water flow in heterogeneous media

USGS Publications Warehouse

Cooley, Richard L.

2004-01-01

Construction of a ground-water model for a field area is not a straightforward process. Data are virtually never complete or detailed enough to allow substitution into the model equations and direct computation of the results of interest. Formal model calibration through optimization, statistical, and geostatistical methods is being applied to an increasing extent to deal with this problem and provide for quantitative evaluation and uncertainty analysis of the model. However, these approaches are hampered by two pervasive problems: 1) nonlinearity of the solution of the model equations with respect to some of the model (or hydrogeologic) input variables (termed in this report system characteristics) and 2) detailed and generally unknown spatial variability (heterogeneity) of some of the system characteristics such as log hydraulic conductivity, specific storage, recharge and discharge, and boundary conditions. A theory is developed in this report to address these problems. The theory allows construction and analysis of a ground-water model of flow (and, by extension, transport) in heterogeneous media using a small number of lumped or smoothed system characteristics (termed parameters). The theory fully addresses both nonlinearity and heterogeneity in such a way that the parameters are not assumed to be effective values. The ground-water flow system is assumed to be adequately characterized by a set of spatially and temporally distributed discrete values, ?, of the system characteristics. This set contains both small-scale variability that cannot be described in a model and large-scale variability that can. The spatial and temporal variability in ? are accounted for by imagining ? to be generated by a stochastic process wherein ? is normally distributed, although normality is not essential. Because ? has too large a dimension to be estimated using the data normally available, for modeling purposes ? is replaced by a smoothed or lumped approximation y?. (where y is a spatial and temporal interpolation matrix). Set y?. has the same form as the expected value of ?, y 'line' ? , where 'line' ? is the set of drift parameters of the stochastic process; ?. is a best-fit vector to ?. A model function f(?), such as a computed hydraulic head or flux, is assumed to accurately represent an actual field quantity, but the same function written using y?., f(y?.), contains error from lumping or smoothing of ? using y?.. Thus, the replacement of ? by y?. yields nonzero mean model errors of the form E(f(?)-f(y?.)) throughout the model and covariances between model errors at points throughout the model. These nonzero means and covariances are evaluated through third and fifth-order accuracy, respectively, using Taylor series expansions. They can have a significant effect on construction and interpretation of a model that is calibrated by estimating ?.. Vector ?.. is estimated as 'hat' ? using weighted nonlinear least squares techniques to fit a set of model functions f(y'hat' ?) to a. corresponding set of observations of f(?), Y. These observations are assumed to be corrupted by zero-mean, normally distributed observation errors, although, as for ?, normality is not essential. An analytical approximation of the nonlinear least squares solution is obtained using Taylor series expansions and perturbation techniques that assume model and observation errors to be small. This solution is used to evaluate biases and other results to second-order accuracy in the errors. The correct weight matrix to use in the analysis is shown to be the inverse of the second-moment matrix E(Y-f(y?.))(Y-f(y?.))', but the weight matrix is assumed to be arbitrary in most developments. The best diagonal approximation is the inverse of the matrix of diagonal elements of E(Y-f(y?.))(Y-f(y?.))', and a method of estimating this diagonal matrix when it is unknown is developed using a special objective function to compute 'hat' ?. When considered to be an estimate of f

Beyond Kohn-Sham Approximation: Hybrid Multistate Wave Function and Density Functional Theory.

PubMed

Gao, Jiali; Grofe, Adam; Ren, Haisheng; Bao, Peng

2016-12-15

A multistate density functional theory (MSDFT) is presented in which the energies and densities for the ground and excited states are treated on the same footing using multiconfigurational approaches. The method can be applied to systems with strong correlation and to correctly describe the dimensionality of the conical intersections between strongly coupled dissociative potential energy surfaces. A dynamic-then-static framework for treating electron correlation is developed to first incorporate dynamic correlation into contracted state functions through block-localized Kohn-Sham density functional theory (KSDFT), followed by diagonalization of the effective Hamiltonian to include static correlation. MSDFT can be regarded as a hybrid of wave function and density functional theory. The method is built on and makes use of the current approximate density functional developed in KSDFT, yet it retains its computational efficiency to treat strongly correlated systems that are problematic for KSDFT but too large for accurate WFT. The results presented in this work show that MSDFT can be applied to photochemical processes involving conical intersections.

Static Holes in Geometrically Frustrated Bow Tie Ladder

NASA Astrophysics Data System (ADS)

Martins, George; Brenig, Wolfram

2007-03-01

Doping of the geometrically frustrated bow-tie spin ladder with static holes is investigated by a complementary approach using exact diagonalization and hard-core quantum dimers. Results for the thermodynamics in the undoped case, the singlet density of states, the hole-binding energy, and the spin correlations will be presented. We find that the static holes polarize their vicinity by a localization of singlets in order to reduce the frustration. As a consequence the singlet polarization cloud induces short range repulsive forces between the holes with oscillatory longer range behavior. For those systems we have studied, most results for the quantum dimer approach are found to be qualitatively if not quantitatively in agreement with exact diagonalization. The ground state of the undoped system is non-degenerate with translationally invariant nearest-neighbor spin correlations up to a few unit cells, which is consistent with a spin liquid state or a valence bond crystal with very large unit cell. C. Waldtmann, A. Kreutzmann, U. Schollwock, K. Maisinger, and H.-U. Everts, Phys. Rev. B 62, 9472 (2000).

Irreducible Brillouin conditions and contracted Schrödinger equations for n-electron systems. III. Systems of noninteracting electrons.

PubMed

Kutzelnigg, Werner; Mukherjee, Debashis

2004-04-22

We analyze the structure and the solutions of the irreducible k-particle Brillouin conditions (IBCk) and the irreducible contracted Schrödinger equations (ICSEk) for an n-electron system without electron interaction. This exercise is very instructive in that it gives one both the perspective and the strategies to be followed in applying the IBC and ICSE to physically realistic systems with electron interaction. The IBC1 leads to a Liouville equation for the one-particle density matrix gamma1=gamma, consistent with our earlier analysis that the IBC1 holds both for a pure and an ensemble state. The IBC1 or the ICSE1 must be solved subject to the constraints imposed by the n-representability condition, which is particularly simple for gamma. For a closed-shell state gamma is idempotent, i.e., all natural spin orbitals (NSO's) have occupation numbers 0 or 1, and all cumulants lambdak with k> or =2 vanish. For open-shell states there are NSO's with fractional occupation number, and at the same time nonvanishing elements of lambda2, which are related to spin and symmetry coupling. It is often useful to describe an open-shell state by a totally symmetric ensemble state. If one wants to treat a one-particle perturbation by means of perturbation theory, this mainly as a run-up for the study of a two-particle perturbation, one is faced with the problem that the perturbation expansion of the Liouville equation gives information only on the nondiagonal elements (in a basis of the unperturbed states) of gamma. There are essentially three possibilities to construct the diagonal elements of gamma: (i) to consider the perturbation expansion of the characteristic polynomial of gamma, especially the idempotency for closed-shell states, (ii) to rely on the ICSE1, which (at variance with the IBC1) also gives information on the diagonal elements, though not in a very efficient manner, and (iii) to formulate the perturbation theory in terms of a unitary transformation in Fock space. The latter is particularly powerful, especially, when one wishes to study realistic Hamiltonians with a two-body interaction. (c) 2004 American Institute of Physics

Distilling perfect GHZ states from two copies of non-GHZ-diagonal mixed states

NASA Astrophysics Data System (ADS)

Wang, Xin-Wen; Tang, Shi-Qing; Yuan, Ji-Bing; Zhang, Deng-Yu

2017-06-01

It has been shown that a nearly pure Greenberger-Horne-Zeilinger (GHZ) state could be distilled from a large (even infinite) number of GHZ-diagonal states that can be obtained by depolarizing general multipartite mixed states (non-GHZ-diagonal states) through sequences of (probabilistic) local operations and classical communications. We here demonstrate that perfect GHZ states can be extracted, with certain probabilities, from two copies of non-GHZ-diagonal mixed states when some conditions are satisfied. This result implies that it is not necessary to depolarize these entangled mixed states to the GHZ-diagonal type, and that they are better than GHZ-diagonal states for distillation of pure GHZ states. We find a wide class of multipartite entangled mixed states that fulfill the requirements. Moreover, we display that the obtained result can be applied to practical noisy environments, e.g., amplitude-damping channels. Our findings provide an important complementarity to conventional GHZ-state distillation protocols (designed for GHZ-diagonal states) in theory, as well as having practical applications.

Gradient-based stochastic estimation of the density matrix

NASA Astrophysics Data System (ADS)

Wang, Zhentao; Chern, Gia-Wei; Batista, Cristian D.; Barros, Kipton

2018-03-01

Fast estimation of the single-particle density matrix is key to many applications in quantum chemistry and condensed matter physics. The best numerical methods leverage the fact that the density matrix elements f(H)ij decay rapidly with distance rij between orbitals. This decay is usually exponential. However, for the special case of metals at zero temperature, algebraic decay of the density matrix appears and poses a significant numerical challenge. We introduce a gradient-based probing method to estimate all local density matrix elements at a computational cost that scales linearly with system size. For zero-temperature metals, the stochastic error scales like S-(d+2)/2d, where d is the dimension and S is a prefactor to the computational cost. The convergence becomes exponential if the system is at finite temperature or is insulating.

Tensor models, Kronecker coefficients and permutation centralizer algebras

NASA Astrophysics Data System (ADS)

Geloun, Joseph Ben; Ramgoolam, Sanjaye

2017-11-01

We show that the counting of observables and correlators for a 3-index tensor model are organized by the structure of a family of permutation centralizer algebras. These algebras are shown to be semi-simple and their Wedderburn-Artin decompositions into matrix blocks are given in terms of Clebsch-Gordan coefficients of symmetric groups. The matrix basis for the algebras also gives an orthogonal basis for the tensor observables which diagonalizes the Gaussian two-point functions. The centres of the algebras are associated with correlators which are expressible in terms of Kronecker coefficients (Clebsch-Gordan multiplicities of symmetric groups). The color-exchange symmetry present in the Gaussian model, as well as a large class of interacting models, is used to refine the description of the permutation centralizer algebras. This discussion is extended to a general number of colors d: it is used to prove the integrality of an infinite family of number sequences related to color-symmetrizations of colored graphs, and expressible in terms of symmetric group representation theory data. Generalizing a connection between matrix models and Belyi maps, correlators in Gaussian tensor models are interpreted in terms of covers of singular 2-complexes. There is an intriguing difference, between matrix and higher rank tensor models, in the computational complexity of superficially comparable correlators of observables parametrized by Young diagrams.

More efficient parameter estimates for factor analysis of ordinal variables by ridge generalized least squares.

PubMed

Yuan, Ke-Hai; Jiang, Ge; Cheng, Ying

2017-11-01

Data in psychology are often collected using Likert-type scales, and it has been shown that factor analysis of Likert-type data is better performed on the polychoric correlation matrix than on the product-moment covariance matrix, especially when the distributions of the observed variables are skewed. In theory, factor analysis of the polychoric correlation matrix is best conducted using generalized least squares with an asymptotically correct weight matrix (AGLS). However, simulation studies showed that both least squares (LS) and diagonally weighted least squares (DWLS) perform better than AGLS, and thus LS or DWLS is routinely used in practice. In either LS or DWLS, the associations among the polychoric correlation coefficients are completely ignored. To mend such a gap between statistical theory and empirical work, this paper proposes new methods, called ridge GLS, for factor analysis of ordinal data. Monte Carlo results show that, for a wide range of sample sizes, ridge GLS methods yield uniformly more accurate parameter estimates than existing methods (LS, DWLS, AGLS). A real-data example indicates that estimates by ridge GLS are 9-20% more efficient than those by existing methods. Rescaled and adjusted test statistics as well as sandwich-type standard errors following the ridge GLS methods also perform reasonably well. © 2017 The British Psychological Society.

Features of quark and lepton mixing from differential geometry of curves on surfaces

NASA Astrophysics Data System (ADS)

Bordes, José; Hong-Mo, Chan; Pfaudler, Jakov; Sheung Tsun, Tsou

1998-09-01

It is noted that the Cabibbo-Kobayashi-Moskawa (CKM) matrix elements for both quarks and leptons as conceived in the dualized standard model (DSM) can be interpreted as direction cosines obtained by moving the Darboux trihedron (a 3-frame) along a trajectory on a sphere traced out through changing energy scales by a 3-vector factorized from the mass matrix. From the Darboux analogues of the well-known Serret-Frenet formulas for space curves, it is seen that the corner elements (Vub,Vtd for quarks, and Ue3,Uτ1 for leptons) are associated with the (geodesic) torsion, while the other off-diagonal elements (Vus,Vcd and Vcb,Vts for quarks, and Ue2,Uμ1 and Uμ3,Uτ2 for leptons) with the (respectively, geodesic and normal) curvatures of the trajectory. From this it follows that (i) the corner elements in both matrices are much smaller than the other elements, and (ii) the Uμ3,Uτ2 elements for the lepton CKM matrix are much larger than their counterparts in the quark matrix. Both these conclusions are strongly borne out by experiment, for quarks in hadron decays and for leptons in neutrino oscillations, and by previous explicit calculations within the DSM scheme.

Surface Snow Density of East Antarctica Derived from In-Situ Observations

NASA Astrophysics Data System (ADS)

Tian, Y.; Zhang, S.; Du, W.; Chen, J.; Xie, H.; Tong, X.; Li, R.

2018-04-01

Models based on physical principles or semi-empirical parameterizations have used to compute the firn density, which is essential for the study of surface processes in the Antarctic ice sheet. However, parameterization of surface snow density is often challenged by the description of detailed local characterization. In this study we propose to generate a surface density map for East Antarctica from all the filed observations that are available. Considering that the observations are non-uniformly distributed around East Antarctica, obtained by different methods, and temporally inhomogeneous, the field observations are used to establish an initial density map with a grid size of 30 × 30 km2 in which the observations are averaged at a temporal scale of five years. We then construct an observation matrix with its columns as the map grids and rows as the temporal scale. If a site has an unknown density value for a period, we will set it to 0 in the matrix. In order to construct the main spatial and temple information of surface snow density matrix we adopt Empirical Orthogonal Function (EOF) method to decompose the observation matrix and only take first several lower-order modes, because these modes already contain most information of the observation matrix. However, there are a lot of zeros in the matrix and we solve it by using matrix completion algorithm, and then we derive the time series of surface snow density at each observation site. Finally, we can obtain the surface snow density by multiplying the modes interpolated by kriging with the corresponding amplitude of the modes. Comparative analysis have done between our surface snow density map and model results. The above details will be introduced in the paper.

Population control of self-replicating systems

NASA Technical Reports Server (NTRS)

Mccord, R. L.

1982-01-01

The literature concerning fibonacci sequence and the mathematics of self replication are reviewed. One option allows each primary to generate n-replicas, one in each sequential time frame after its own generation with no restrictions on the number of ancestors per replica. The state vector of the replicas in an efficient manner is determined. Option-B has a fixed number of replicas per primary and no restrictions on the number of ancestors for a replica. Any element fij represents the number of elements of type-j in time frame k+1 generated from type-i in time frame k. Option-D is a diagonal matrix whose eigenvalues are precisely those of f.

Dimension-5 C P -odd operators: QCD mixing and renormalization

DOE PAGES

Bhattacharya, Tanmoy; Cirigliano, Vincenzo; Gupta, Rajan; ...

2015-12-23

Here, we study the off-shell mixing and renormalization of flavor-diagonal dimension-five T- and P-odd operators involving quarks, gluons, and photons, including quark electric dipole and chromoelectric dipole operators. Furthermore, we present the renormalization matrix to one loop in themore » $$\\bar{MS}$$ scheme. We also provide a definition of the quark chromoelectric dipole operator in a regularization-independent momentum-subtraction scheme suitable for nonperturbative lattice calculations and present the matching coefficients with the $$\\bar{MS}$$ scheme to one loop in perturbation theory, using both the naïve dimensional regularization and ’t Hooft–Veltman prescriptions for γ 5.« less

Implicit solvers for unstructured meshes

NASA Technical Reports Server (NTRS)

Venkatakrishnan, V.; Mavriplis, Dimitri J.

1991-01-01

Implicit methods for unstructured mesh computations are developed and tested. The approximate system which arises from the Newton-linearization of the nonlinear evolution operator is solved by using the preconditioned generalized minimum residual technique. These different preconditioners are investigated: the incomplete LU factorization (ILU), block diagonal factorization, and the symmetric successive over-relaxation (SSOR). The preconditioners have been optimized to have good vectorization properties. The various methods are compared over a wide range of problems. Ordering of the unknowns, which affects the convergence of these sparse matrix iterative methods, is also investigated. Results are presented for inviscid and turbulent viscous calculations on single and multielement airfoil configurations using globally and adaptively generated meshes.

Resonance rotational level crossing in the fluorosulfate radical FSO3rad and experimental determination of the rotational A and the centrifugal distortion DK constants

NASA Astrophysics Data System (ADS)

Kolesniková, Lucie; Koucký, Jan; Kania, Patrik; Uhlíková, Tereza; Beckers, Helmut; Urban, Štěpán

2018-01-01

The resonance crossing of rotational levels with different fine-structure components and different k rotational quantum numbers was observed in the rotational spectra of the symmetric top fluorosulfate radical FSO3rad. Detailed measurements were performed to analyze these weak resonances as well as the A1-A2 splittings of the K = 3 and K = 6 transitions. The resonance level crossing enabled the experimental determination of "forbidden" parameters, the rotational A and the centrifugal distortion DK constants as well as the corresponding resonance off-diagonal matrix element.

Extended Hellmann-Feynman theorem for degenerate eigenstates

NASA Astrophysics Data System (ADS)

Zhang, G. P.; George, Thomas F.

2004-04-01

In a previous paper, we reported a failure of the traditional Hellmann-Feynman theorem (HFT) for degenerate eigenstates. This has generated enormous interest among different groups. In four independent papers by Fernandez, by Balawender, Hola, and March, by Vatsya, and by Alon and Cederbaum, an elegant method to solve the problem was devised. The main idea is that one has to construct and diagonalize the force matrix for the degenerate case, and only the eigenforces are well defined. We believe this is an important extension to HFT. Using our previous example for an energy level of fivefold degeneracy, we find that those eigenforces correctly reflect the symmetry of the molecule.