Extending the range of real time density matrix renormalization group simulations

Science.gov (United States)

Kennes, D. M.; Karrasch, C.

2016-03-01

We discuss a few simple modifications to time-dependent density matrix renormalization group (DMRG) algorithms which allow to access larger time scales. We specifically aim at beginners and present practical aspects of how to implement these modifications within any standard matrix product state (MPS) based formulation of the method. Most importantly, we show how to 'combine' the Schrödinger and Heisenberg time evolutions of arbitrary pure states | ψ 〉 and operators A in the evaluation of 〈A〉ψ(t) = 〈 ψ | A(t) | ψ 〉 . This includes quantum quenches. The generalization to (non-)thermal mixed state dynamics 〈A〉ρ(t) =Tr [ ρA(t) ] induced by an initial density matrix ρ is straightforward. In the context of linear response (ground state or finite temperature T > 0) correlation functions, one can extend the simulation time by a factor of two by 'exploiting time translation invariance', which is efficiently implementable within MPS DMRG. We present a simple analytic argument for why a recently-introduced disentangler succeeds in reducing the effort of time-dependent simulations at T > 0. Finally, we advocate the python programming language as an elegant option for beginners to set up a DMRG code.

Electron beam cross-linking of natural rubber/linear-low density polyethylene blends

International Nuclear Information System (INIS)

Ahmad, A.; Mohd, D. H.; Abdullah, I.

2005-01-01

Effects of electron beam irradiation on the mechanical properties and morphological structure of natural rubber/linear-low density polyethylene blend was investigated The natural rubber/linear-low density polyethylene blend was prepared by melt blending in a Haake internal mixer at 140 d ig C , rotor speed of 50 rpm, and in 15 min Liquid natural rubber was incorporated into the blend as a compatibilizer Samples in the form of 1 mm sheets were exposed to 50-300 kGy of electron beam irradiation and analyzed for swelling index and gel content, tensile strength, and surface morphology. The result Indicated that gel content and mechanical properties of the samples increased with radiation dosage. The honey-comb structure of the surface morphology in low dosage irradiated samples slowly transformed into a continuous matrix on increasing radiation dose The variation of mechanical and physical properties was due to Increase in cross-linking density in the rubber and plastic phases and rubber-plastic Interaction on irradiation

Matrix model and time-like linear dila ton matter

International Nuclear Information System (INIS)

Takayanagi, Tadashi

2004-01-01

We consider a matrix model description of the 2d string theory whose matter part is given by a time-like linear dilaton CFT. This is equivalent to the c=1 matrix model with a deformed, but very simple Fermi surface. Indeed, after a Lorentz transformation, the corresponding 2d spacetime is a conventional linear dila ton background with a time-dependent tachyon field. We show that the tree level scattering amplitudes in the matrix model perfectly agree with those computed in the world-sheet theory. The classical trajectories of fermions correspond to the decaying D-boranes in the time-like linear dilaton CFT. We also discuss the ground ring structure. Furthermore, we study the properties of the time-like Liouville theory by applying this matrix model description. We find that its ground ring structure is very similar to that of the minimal string. (author)

First principles calculations using density matrix divide-and-conquer within the SIESTA methodology

International Nuclear Information System (INIS)

Cankurtaran, B O; Gale, J D; Ford, M J

2008-01-01

The density matrix divide-and-conquer technique for the solution of Kohn-Sham density functional theory has been implemented within the framework of the SIESTA methodology. Implementation details are provided where the focus is on the scaling of the computation time and memory use, in both serial and parallel versions. We demonstrate the linear-scaling capabilities of the technique by providing ground state calculations of moderately large insulating, semiconducting and (near-) metallic systems. This linear-scaling technique has made it feasible to calculate the ground state properties of quantum systems consisting of tens of thousands of atoms with relatively modest computing resources. A comparison with the existing order-N functional minimization (Kim-Mauri-Galli) method is made between the insulating and semiconducting systems

Conditional density matrix: systems and subsystems in quantum mechanics

International Nuclear Information System (INIS)

Belokurov, V.V.; Khrustalev, O.A.; Sadovnichij, V.A.; Timofeevskaya, O.D.

2003-01-01

A new quantum mechanical notion - Conditional Density Matrix - is discussed and is applied to describe some physical processes. This notion is a natural generalization of von Neumann density matrix for such processes as divisions of quantum systems into subsystems and reunifications of subsystems into new joint systems. Conditional Density Matrix assigns a quantum state to a subsystem of a composite system on condition that another part of the composite system is in some pure state

The linear parameters and the decoupling matrix for linearly coupled motion in 6 dimensional phase space

International Nuclear Information System (INIS)

Parzen, G.

1997-01-01

It will be shown that starting from a coordinate system where the 6 phase space coordinates are linearly coupled, one can go to a new coordinate system, where the motion is uncoupled, by means of a linear transformation. The original coupled coordinates and the new uncoupled coordinates are related by a 6 x 6 matrix, R. It will be shown that of the 36 elements of the 6 x 6 decoupling matrix R, only 12 elements are independent. A set of equations is given from which the 12 elements of R can be computed form the one period transfer matrix. This set of equations also allows the linear parameters, the β i , α i , i = 1, 3, for the uncoupled coordinates, to be computed from the one period transfer matrix

Linear System of Equations, Matrix Inversion, and Linear Programming Using MS Excel

Science.gov (United States)

El-Gebeily, M.; Yushau, B.

2008-01-01

In this note, we demonstrate with illustrations two different ways that MS Excel can be used to solve Linear Systems of Equation, Linear Programming Problems, and Matrix Inversion Problems. The advantage of using MS Excel is its availability and transparency (the user is responsible for most of the details of how a problem is solved). Further, we…

Linear matrix differential equations of higher-order and applications

Directory of Open Access Journals (Sweden)

Mustapha Rachidi

2008-07-01

Full Text Available In this article, we study linear differential equations of higher-order whose coefficients are square matrices. The combinatorial method for computing the matrix powers and exponential is adopted. New formulas representing auxiliary results are obtained. This allows us to prove properties of a large class of linear matrix differential equations of higher-order, in particular results of Apostol and Kolodner are recovered. Also illustrative examples and applications are presented.

Density matrix in quantum electrodynamics, equivalence principle and Hawking effect

International Nuclear Information System (INIS)

Frolov, V.P.; Gitman, D.M.

1978-01-01

The expression for the density matrix describing particles of one sort (electrons or positrons) created by an external electromagnetic field from the vacuum is obtained. The explicit form of the density matrix is found for the case of constant and uniform electric field. Arguments are given for the presence of a connection between the thermal nature of the density matrix describing particles created by the gravitational field of a black hole and the equivalence principle. (author)

T-matrix modeling of linear depolarization by morphologically complex soot and soot-containing aerosols

Science.gov (United States)

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

2013-07-01

We use state-of-the-art public-domain Fortran codes based on the T-matrix method to calculate orientation and ensemble averaged scattering matrix elements for a variety of morphologically complex black carbon (BC) and BC-containing aerosol particles, with a special emphasis on the linear depolarization ratio (LDR). We explain theoretically the quasi-Rayleigh LDR peak at side-scattering angles typical of low-density soot fractals and conclude that the measurement of this feature enables one to evaluate the compactness state of BC clusters and trace the evolution of low-density fluffy fractals into densely packed aggregates. We show that small backscattering LDRs measured with ground-based, airborne, and spaceborne lidars for fresh smoke generally agree with the values predicted theoretically for fluffy BC fractals and densely packed near-spheroidal BC aggregates. To reproduce higher lidar LDRs observed for aged smoke, one needs alternative particle models such as shape mixtures of BC spheroids or cylinders.

Reduced-density-matrix theory and algebraic structures

International Nuclear Information System (INIS)

Kryachko, E.S.

1978-01-01

A survey of recent work on algebraic structures and reduced-density-matrix theory is presented. The approach leads to a method of classifying reduced density matrices and generalizes the notion of open and closed shells in many-body theory. 6 references

A J matrix engine for density functional theory calculations

International Nuclear Information System (INIS)

White, C.A.; Head-Gordon, M.

1996-01-01

We introduce a new method for the formation of the J matrix (Coulomb interaction matrix) within a basis of Cartesian Gaussian functions, as needed in density functional theory and Hartree endash Fock calculations. By summing the density matrix into the underlying Gaussian integral formulas, we have developed a J matrix open-quote open-quote engine close-quote close-quote which forms the exact J matrix without explicitly forming the full set of two electron integral intermediates. Several precomputable quantities have been identified, substantially reducing the number of floating point operations and memory accesses needed in a J matrix calculation. Initial timings indicate a speedup of greater than four times for the (pp parallel pp) class of integrals with speedups increasing to over ten times for (ff parallel ff) integrals. copyright 1996 American Institute of Physics

Linear scaling of density functional algorithms

International Nuclear Information System (INIS)

Stechel, E.B.; Feibelman, P.J.; Williams, A.R.

1993-01-01

An efficient density functional algorithm (DFA) that scales linearly with system size will revolutionize electronic structure calculations. Density functional calculations are reliable and accurate in determining many condensed matter and molecular ground-state properties. However, because current DFA's, including methods related to that of Car and Parrinello, scale with the cube of the system size, density functional studies are not routinely applied to large systems. Linear scaling is achieved by constructing functions that are both localized and fully occupied, thereby eliminating the need to calculate global eigenfunctions. It is, however, widely believed that exponential localization requires the existence of an energy gap between the occupied and unoccupied states. Despite this, the authors demonstrate that linear scaling can still be achieved for metals. Using a linear scaling algorithm, they have explicitly constructed localized, almost fully occupied orbitals for the quintessential metallic system, jellium. The algorithm is readily generalizable to any system geometry and Hamiltonian. They will discuss the conceptual issues involved, convergence properties and scaling for their new algorithm

Comparison of linear and non-linear monotonicity-based shape reconstruction using exact matrix characterizations

DEFF Research Database (Denmark)

Garde, Henrik

2018-01-01

. For a fair comparison, exact matrix characterizations are used when probing the monotonicity relations to avoid errors from numerical solution to PDEs and numerical integration. Using a special factorization of the Neumann-to-Dirichlet map also makes the non-linear method as fast as the linear method...

Electronic response and longitudinal phonons of a charge-density-wave distorted linear chain

International Nuclear Information System (INIS)

Giuliani, G.

1978-01-01

The longitudinal-phonon spectrum of an incommensurate charge-density-wave distorted linear chain at T = 0 K are calculated. This is done by direct numerical evaluation of the full static-electronic-response matrix. The electronic band structure assumed for this purpose is that of a mean-field theory 1-D Peierls insulator. The present results show how, within this simplified, but self-consistent picture, the phase and amplitude modes connect to, and interact with, the ordinary longitudinal-phonon branch. Effects due to our inclusion of (0,2ksub(F)) scattering along with the usual (-2ksub(F), 2ksub(F)) are also pointed out. An alternative approximate expression for the 1-D electronic-response matrix is also given. (author)

Two-body density matrix for closed s-d shell nuclei

International Nuclear Information System (INIS)

Dimitrova, S.S.; Kadrev, D.N.; Antonov, A.N.; Stoitsov, M.V.

2000-01-01

The two-body density matrix for 4 He, 16 O and 40 Ca within the Low-order approximation of the Jastrow correlation method is considered. Closed analytical expressions for the two-body density matrix, the center of mass and relative local densities and momentum distributions are presented. The effects of the short-range correlations on the two-body nuclear characteristics are investigated. (orig.)

The problem of the universal density functional and the density matrix functional theory

International Nuclear Information System (INIS)

Bobrov, V. B.; Trigger, S. A.

2013-01-01

The analysis in this paper shows that the Hohenberg-Kohn theorem is the constellation of two statements: (i) the mathematically rigorous Hohenberg-Kohn lemma, which demonstrates that the same ground-state density cannot correspond to two different potentials of an external field, and (ii) the hypothesis of the existence of the universal density functional. Based on the obtained explicit expression for the nonrel-ativistic particle energy in a local external field, we prove that the energy of the system of more than two non-interacting electrons cannot be a functional of the inhomogeneous density. This result is generalized to the system of interacting electrons. It means that the Hohenberg-Kohn lemma cannot provide justification of the universal density functional for fermions. At the same time, statements of the density functional theory remain valid when considering any number of noninteracting ground-state bosons due to the Bose condensation effect. In the framework of the density matrix functional theory, the hypothesis of the existence of the universal density matrix functional corresponds to the cases of noninteracting particles and to interaction in the Hartree-Fock approximation.

Influence of food matrix on absorption of flavour compounds by linear low-density polyethylene: proteins and carbohydrates

NARCIS (Netherlands)

Willige, van R.W.G.; Linssen, J.P.H.; Voragen, A.G.J.

2000-01-01

The influence of oil and food components in real food products on the absorption of four flavour compounds (limonene, decanal, linalool and ethyl 2-methyl butyrate) into linear low-density polyethylene (LLDPE) was studied using a large volume injection GC in vial extraction method. Model food

Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms

Science.gov (United States)

Chan, Garnet Kin-Lic; Keselman, Anna; Nakatani, Naoki; Li, Zhendong; White, Steven R.

2016-07-01

Current descriptions of the ab initio density matrix renormalization group (DMRG) algorithm use two superficially different languages: an older language of the renormalization group and renormalized operators, and a more recent language of matrix product states and matrix product operators. The same algorithm can appear dramatically different when written in the two different vocabularies. In this work, we carefully describe the translation between the two languages in several contexts. First, we describe how to efficiently implement the ab initio DMRG sweep using a matrix product operator based code, and the equivalence to the original renormalized operator implementation. Next we describe how to implement the general matrix product operator/matrix product state algebra within a pure renormalized operator-based DMRG code. Finally, we discuss two improvements of the ab initio DMRG sweep algorithm motivated by matrix product operator language: Hamiltonian compression, and a sum over operators representation that allows for perfect computational parallelism. The connections and correspondences described here serve to link the future developments with the past and are important in the efficient implementation of continuing advances in ab initio DMRG and related algorithms.

The ab-initio density matrix renormalization group in practice

Energy Technology Data Exchange (ETDEWEB)

Olivares-Amaya, Roberto; Hu, Weifeng; Sharma, Sandeep; Yang, Jun; Chan, Garnet Kin-Lic [Department of Chemistry, Princeton University, Princeton, New Jersey 08544 (United States); Nakatani, Naoki [Department of Chemistry, Princeton University, Princeton, New Jersey 08544 (United States); Catalysis Research Center, Hokkaido University, Kita 21 Nishi 10, Sapporo, Hokkaido 001-0021 (Japan)

2015-01-21

The ab-initio density matrix renormalization group (DMRG) is a tool that can be applied to a wide variety of interesting problems in quantum chemistry. Here, we examine the density matrix renormalization group from the vantage point of the quantum chemistry user. What kinds of problems is the DMRG well-suited to? What are the largest systems that can be treated at practical cost? What sort of accuracies can be obtained, and how do we reason about the computational difficulty in different molecules? By examining a diverse benchmark set of molecules: π-electron systems, benchmark main-group and transition metal dimers, and the Mn-oxo-salen and Fe-porphine organometallic compounds, we provide some answers to these questions, and show how the density matrix renormalization group is used in practice.

The ab-initio density matrix renormalization group in practice.

Science.gov (United States)

Olivares-Amaya, Roberto; Hu, Weifeng; Nakatani, Naoki; Sharma, Sandeep; Yang, Jun; Chan, Garnet Kin-Lic

2015-01-21

The ab-initio density matrix renormalization group (DMRG) is a tool that can be applied to a wide variety of interesting problems in quantum chemistry. Here, we examine the density matrix renormalization group from the vantage point of the quantum chemistry user. What kinds of problems is the DMRG well-suited to? What are the largest systems that can be treated at practical cost? What sort of accuracies can be obtained, and how do we reason about the computational difficulty in different molecules? By examining a diverse benchmark set of molecules: π-electron systems, benchmark main-group and transition metal dimers, and the Mn-oxo-salen and Fe-porphine organometallic compounds, we provide some answers to these questions, and show how the density matrix renormalization group is used in practice.

Reduced density matrix functional theory via a wave function based approach

Energy Technology Data Exchange (ETDEWEB)

Schade, Robert; Bloechl, Peter [Institute for Theoretical Physics, Clausthal University of Technology, Clausthal (Germany); Pruschke, Thomas [Institute for Theoretical Physics, University of Goettingen, Goettingen (Germany)

2016-07-01

We propose a new method for the calculation of the electronic and atomic structure of correlated electron systems based on reduced density matrix functional theory (rDMFT). The density-matrix functional is evaluated on the fly using Levy's constrained search formalism. The present implementation rests on a local approximation of the interaction reminiscent to that of dynamical mean field theory (DMFT). We focus here on additional approximations to the exact density-matrix functional in the local approximation and evaluate their performance.

Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment.

Science.gov (United States)

Dresselhaus, Thomas; Neugebauer, Johannes; Knecht, Stefan; Keller, Sebastian; Ma, Yingjin; Reiher, Markus

2015-01-28

We present the first implementation of a density matrix renormalization group algorithm embedded in an environment described by density functional theory. The frozen density embedding scheme is used with a freeze-and-thaw strategy for a self-consistent polarization of the orbital-optimized wavefunction and the environmental densities with respect to each other.

Compressor Surge Control Design Using Linear Matrix Inequality Approach

OpenAIRE

Uddin, Nur; Gravdahl, Jan Tommy

2017-01-01

A novel design for active compressor surge control system (ASCS) using linear matrix inequality (LMI) approach is presented and including a case study on piston-actuated active compressor surge control system (PAASCS). The non-linear system dynamics of the PAASCS is transformed into linear parameter varying (LPV) system dynamics. The system parameters are varying as a function of the compressor performance curve slope. A compressor surge stabilization problem is then formulated as a LMI probl...

Obtaining Hartree-Fock and density functional theory doubly excited states with Car-Parrinello density matrix search

Science.gov (United States)

Liang, Wenkel; Isborn, Christine M.; Li, Xiaosong

2009-11-01

The calculation of doubly excited states is one of the major problems plaguing the modern day excited state workhorse methodology of linear response time dependent Hartree-Fock (TDHF) and density function theory (TDDFT). We have previously shown that the use of a resonantly tuned field within real-time TDHF and TDDFT is able to simultaneously excite both the α and β electrons to achieve the two-electron excited states of minimal basis H2 and HeH+ [C. M. Isborn and X. Li, J. Chem. Phys. 129, 204107 (2008)]. We now extend this method to many electron systems with the use of our Car-Parrinello density matrix search (CP-DMS) with a first-principles fictitious mass method for wave function optimization [X. Li, C. L. Moss, W. Liang, and Y. Feng, J. Chem. Phys. 130, 234115 (2009)]. Real-time TDHF/TDDFT is used during the application of the laser field perturbation, driving the electron density toward the doubly excited state. The CP-DMS method then converges the density to the nearest stationary state. We present these stationary state doubly excited state energies and properties at the HF and DFT levels for H2, HeH+, lithium hydride, ethylene, and butadiene.

Chosen interval methods for solving linear interval systems with special type of matrix

Science.gov (United States)

Szyszka, Barbara

2013-10-01

The paper is devoted to chosen direct interval methods for solving linear interval systems with special type of matrix. This kind of matrix: band matrix with a parameter, from finite difference problem is obtained. Such linear systems occur while solving one dimensional wave equation (Partial Differential Equations of hyperbolic type) by using the central difference interval method of the second order. Interval methods are constructed so as the errors of method are enclosed in obtained results, therefore presented linear interval systems contain elements that determining the errors of difference method. The chosen direct algorithms have been applied for solving linear systems because they have no errors of method. All calculations were performed in floating-point interval arithmetic.

Possibility of Quantum Teleportation and the Reduced Density Matrix

Institute of Scientific and Technical Information of China (English)

朱红波; 曾谨言

2001-01-01

It is shown that only the maximally entangled two-particle (spin 1/2) states whose one-particle reduced density matrix is p (i) = (1/2)I2 can realize the teleportation of an arbitrary one-particle spin state. Based on this,to teleport an arbitrary k-particle spin state, one must prepare an N-particle entangled state whose k-particle (k ＜ N) reduced density matrix has the structure 2-kI2k (I2k being the 2k × 2k identity matrix). The N-particle Greenberger-Horne-Zeilinger states cannot realize the teleportation of an arbitrary k-particle (N＞k≥2) state,except for special states with only two components.

A Spreadsheet-Based, Matrix Formulation Linear Programming Lesson

DEFF Research Database (Denmark)

Harrod, Steven

2009-01-01

The article focuses on the spreadsheet-based, matrix formulation linear programming lesson. According to the article, it makes a higher level of theoretical mathematics approachable by a wide spectrum of students wherein many may not be decision sciences or quantitative methods majors. Moreover...

H∞ /H2 model reduction through dilated linear matrix inequalities

DEFF Research Database (Denmark)

Adegas, Fabiano Daher; Stoustrup, Jakob

2012-01-01

This paper presents sufficient dilated linear matrix inequalities (LMI) conditions to the $H_{infty}$ and $H_{2}$ model reduction problem. A special structure of the auxiliary (slack) variables allows the original model of order $n$ to be reduced to an order $r=n/s$ where $n,r,s in field{N}$. Arb......This paper presents sufficient dilated linear matrix inequalities (LMI) conditions to the $H_{infty}$ and $H_{2}$ model reduction problem. A special structure of the auxiliary (slack) variables allows the original model of order $n$ to be reduced to an order $r=n/s$ where $n,r,s in field...

Linear Matrix Inequality Based Fuzzy Synchronization for Fractional Order Chaos

Directory of Open Access Journals (Sweden)

Bin Wang

2015-01-01

Full Text Available This paper investigates fuzzy synchronization for fractional order chaos via linear matrix inequality. Based on generalized Takagi-Sugeno fuzzy model, one efficient stability condition for fractional order chaos synchronization or antisynchronization is given. The fractional order stability condition is transformed into a set of linear matrix inequalities and the rigorous proof details are presented. Furthermore, through fractional order linear time-invariant (LTI interval theory, the approach is developed for fractional order chaos synchronization regardless of the system with uncertain parameters. Three typical examples, including synchronization between an integer order three-dimensional (3D chaos and a fractional order 3D chaos, anti-synchronization of two fractional order hyperchaos, and the synchronization between an integer order 3D chaos and a fractional order 4D chaos, are employed to verify the theoretical results.

Decay of autoionizing states in time-dependent density functional and reduced density matrix functional theory

Energy Technology Data Exchange (ETDEWEB)

Kapoor, Varun; Brics, Martins; Bauer, Dieter [Institut fuer Physik, Universitaet Rostock, 18051 Rostock (Germany)

2013-07-01

Autoionizing states are inaccessible to time-dependent density functional theory (TDDFT) using known, adiabatic Kohn-Sham (KS) potentials. We determine the exact KS potential for a numerically exactly solvable model Helium atom interacting with a laser field that is populating an autoionizing state. The exact single-particle density of the population in the autoionizing state corresponds to that of the energetically lowest quasi-stationary state in the exact KS potential. We describe how this exact potential controls the decay by a barrier whose height and width allows for the density to tunnel out and decay with the same rate as in the ab initio time-dependent Schroedinger calculation. However, devising a useful exchange-correlation potential that is capable of governing such a scenario in general and in more complex systems is hopeless. As an improvement over TDDFT, time-dependent reduced density matrix functional theory has been proposed. We are able to obtain for the above described autoionization process the exact time-dependent natural orbitals (i.e., the eigenfunctions of the exact, time-dependent one-body reduced density matrix) and study the potentials that appear in the equations of motion for the natural orbitals and the structure of the two-body density matrix expanded in them.

Non-linear density-dependent effects of an intertidal ecosystem engineer.

Science.gov (United States)

Harley, Christopher D G; O'Riley, Jaclyn L

2011-06-01

Ecosystem engineering is an important process in a variety of ecosystems. However, the relationship between engineer density and engineering impact remains poorly understood. We used experiments and a mathematical model to examine the role of engineer density in a rocky intertidal community in northern California. In this system, the whelk Nucella ostrina preys on barnacles (Balanus glandula and Chthamalus dalli), leaving empty barnacle tests as a resource (favorable microhabitat) for other species. Field experiments demonstrated that N. ostrina predation increased the availability of empty tests of both barnacle species, reduced the density of the competitively dominant B. glandula, and indirectly increased the density of the competitively inferior C. dalli. Empty barnacle tests altered microhabitat humidity, but not temperature, and presumably provided a refuge from wave action. The herbivorous snail Littorina plena was positively associated with empty test availability in both observational comparisons and experimental manipulations of empty test availability, and L. plena density was elevated in areas with foraging N. ostrina. To explore the effects of variation in N. ostrina predation, we constructed a demographic matrix model for barnacles in which we varied predation intensity. The model predicted that number of available empty tests increases with predation intensity to a point, but declines when predation pressure was strong enough to severely reduce adult barnacle densities. The modeled number of available empty tests therefore peaked at an intermediate level of N. ostrina predation. Non-linear relationships between engineer density and engineer impact may be a generally important attribute of systems in which engineers influence the population dynamics of the species that they manipulate.

The time-dependent density matrix renormalisation group method

Science.gov (United States)

Ma, Haibo; Luo, Zhen; Yao, Yao

2018-04-01

Substantial progress of the time-dependent density matrix renormalisation group (t-DMRG) method in the recent 15 years is reviewed in this paper. By integrating the time evolution with the sweep procedures in density matrix renormalisation group (DMRG), t-DMRG provides an efficient tool for real-time simulations of the quantum dynamics for one-dimensional (1D) or quasi-1D strongly correlated systems with a large number of degrees of freedom. In the illustrative applications, the t-DMRG approach is applied to investigate the nonadiabatic processes in realistic chemical systems, including exciton dissociation and triplet fission in polymers and molecular aggregates as well as internal conversion in pyrazine molecule.

Linear optical response of finite systems using multishift linear system solvers

Energy Technology Data Exchange (ETDEWEB)

Hübener, Hannes; Giustino, Feliciano [Department of Materials, University of Oxford, Oxford OX1 3PH (United Kingdom)

2014-07-28

We discuss the application of multishift linear system solvers to linear-response time-dependent density functional theory. Using this technique the complete frequency-dependent electronic density response of finite systems to an external perturbation can be calculated at the cost of a single solution of a linear system via conjugate gradients. We show that multishift time-dependent density functional theory yields excitation energies and oscillator strengths in perfect agreement with the standard diagonalization of the response matrix (Casida's method), while being computationally advantageous. We present test calculations for benzene, porphin, and chlorophyll molecules. We argue that multishift solvers may find broad applicability in the context of excited-state calculations within density-functional theory and beyond.

Theory of sum-frequency generation spectroscopy of adsorbed molecules using the density matrix method-broadband vibrational sum-frequency generation and applications

International Nuclear Information System (INIS)

Bonn, M; Ueba, H; Wolf, M

2005-01-01

A generalized theory of frequency- and time-resolved vibrational sum-frequency generation (SFG) spectroscopy of adsorbates at surfaces is presented using the density matrix formalism. Our theoretical treatment is specifically aimed at addressing issues that accompany the relatively novel SFG approach using broadband infrared pulses. The ultrashort duration of these pulses makes them ideally suited for time-resolved investigations, for which we present a complete theoretical treatment. A second key characteristic of these pulses is their large bandwidth and high intensity, which allow for highly non-linear effects, including vibrational ladder climbing of surface vibrations. We derive general expressions relating the density matrix to SFG spectra, and apply these expressions to specific experimental results by solving the coupled optical Bloch equations of the density matrix elements. Thus, we can theoretically reproduce recent experimentally demonstrated hot band SFG spectra using femtosecond broadband infrared excitation of carbon monoxide (CO) on a Ru(001) surface

Matrix preconditioning: a robust operation for optical linear algebra processors.

Science.gov (United States)

Ghosh, A; Paparao, P

1987-07-15

Analog electrooptical processors are best suited for applications demanding high computational throughput with tolerance for inaccuracies. Matrix preconditioning is one such application. Matrix preconditioning is a preprocessing step for reducing the condition number of a matrix and is used extensively with gradient algorithms for increasing the rate of convergence and improving the accuracy of the solution. In this paper, we describe a simple parallel algorithm for matrix preconditioning, which can be implemented efficiently on a pipelined optical linear algebra processor. From the results of our numerical experiments we show that the efficacy of the preconditioning algorithm is affected very little by the errors of the optical system.

Bond index: relation to second-order density matrix and charge fluctuations

International Nuclear Information System (INIS)

Giambiagi, M.S. de; Giambiagi, M.; Jorge, F.E.

1985-01-01

It is shown that, in the same way as the atomic charge is an invariant built from the first-order density matrix, the closed-shell generalized bond index is an invariant associated with the second-order reduced density matrix. The active charge of an atom (sum of bond indices) is shown to be the sum of all density correlation functions between it and the other atoms in the molecule; similarly, the self-charge is the fluctuation of its total charge. (Author) [pt

Truncation scheme of time-dependent density-matrix approach II

Energy Technology Data Exchange (ETDEWEB)

Tohyama, Mitsuru [Kyorin University School of Medicine, Mitaka, Tokyo (Japan); Schuck, Peter [Institut de Physique Nucleaire, IN2P3-CNRS, Universite Paris-Sud, Orsay (France); Laboratoire de Physique et de Modelisation des Milieux Condenses, CNRS et Universite Joseph Fourier, Grenoble (France)

2017-09-15

A truncation scheme of the Bogoliubov-Born-Green-Kirkwood-Yvon hierarchy for reduced density matrices, where a three-body density matrix is approximated by two-body density matrices, is improved to take into account a normalization effect. The truncation scheme is tested for the Lipkin model. It is shown that the obtained results are in good agreement with the exact solutions. (orig.)

Correlated density matrix theory of spatially inhomogeneous Bose fluids

International Nuclear Information System (INIS)

Gernoth, K.A.; Clark, J.W.; Ristig, M.L.

1994-06-01

In this paper, the variational Hartree-Jastrow theory of the ground state of spatially inhomogeneous Bose systems is extended to finite temperatures. The theory presented here is a generalization also in the sense that it extends the correlated density matrix approach, formulated previously for uniform Bose fluids, to systems with nonuniform density profiles. The method provides a framework in which the effects of thermal excitations on the spatial structure of a Bose fluid, as represented by the density profile and the two-body distribution functions, may be discussed on the basis on an ab initio microscopic description of the system. Thermal excitations make their appearance through self-consistently determined one-body and two-body potentials which enter the nonlinear, coupled Euler-Lagrange equations for the one-body density and for the pair distribution function. Since back-flow correlations are neglected, the excitations are described by a Feynman eigenvalue equation, suitably generalized to nonzero temperatures. The only external quantities entering the correlated density matrix theory elaborated here are the bare two-body interaction potential and, in actual applications, the boundary conditions to be imposed on the one-body density. 30 refs

Variational Optimization of the Second-Order Density Matrix Corresponding to a Seniority-Zero Configuration Interaction Wave Function.

Science.gov (United States)

Poelmans, Ward; Van Raemdonck, Mario; Verstichel, Brecht; De Baerdemacker, Stijn; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo E; Alcoba, Diego R; Bultinck, Patrick; Van Neck, Dimitri

2015-09-08

We perform a direct variational determination of the second-order (two-particle) density matrix corresponding to a many-electron system, under a restricted set of the two-index N-representability P-, Q-, and G-conditions. In addition, we impose a set of necessary constraints that the two-particle density matrix must be derivable from a doubly occupied many-electron wave function, i.e., a singlet wave function for which the Slater determinant decomposition only contains determinants in which spatial orbitals are doubly occupied. We rederive the two-index N-representability conditions first found by Weinhold and Wilson and apply them to various benchmark systems (linear hydrogen chains, He, N2, and CN(-)). This work is motivated by the fact that a doubly occupied many-electron wave function captures in many cases the bulk of the static correlation. Compared to the general case, the structure of doubly occupied two-particle density matrices causes the associate semidefinite program to have a very favorable scaling as L(3), where L is the number of spatial orbitals. Since the doubly occupied Hilbert space depends on the choice of the orbitals, variational calculation steps of the two-particle density matrix are interspersed with orbital-optimization steps (based on Jacobi rotations in the space of the spatial orbitals). We also point to the importance of symmetry breaking of the orbitals when performing calculations in a doubly occupied framework.

Minimal solution of linear formed fuzzy matrix equations

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Maryam Mosleh

2012-10-01

Full Text Available In this paper according to the structured element method, the $mimes n$ inconsistent fuzzy matrix equation $Ailde{X}=ilde{B},$ which are linear formed by fuzzy structured element, is investigated. The necessary and sufficient condition for the existence of a fuzzy solution is also discussed. some examples are presented to illustrate the proposed method.

Preliminary Study of Linear Density, Tenacity, and Crystallinity of Cotton Fibers

Directory of Open Access Journals (Sweden)

Yongliang Liu

2014-07-01

Full Text Available An investigation of the relationships among fiber linear density, tenacity, and structure is important to help cotton breeders modify varieties for enhanced fiber end-use qualities. This study employed the Stelometer instrument, which is the traditional fiber tenacity reference method and might still be an option as a rapid screening tool because of its low cost and portable attributes. In addition to flat bundle break force and weight variables from a routine Stelometer test, the number of fibers in the bundle were counted manually and the fiber crystallinity (CIIR was characterized by the previously proposed attenuated total reflection-sampling device based Fourier transform infrared (ATR-FTIR protocol. Based on the plots of either tenacity vs. linear density or fiber count vs. mass, the fibers were subjectively divided into fine or coarse sets, respectively. Relative to the distinctive increase in fiber tenacity with linear density, there was an unclear trend between the linear density and CIIR for these fibers. Samples with similar linear density were found to increase in tenacity with fiber CIIR. In general, Advanced Fiber Information System (AFIS fineness increases with fiber linear density.

Explicit treatment of N-body correlations within a density-matrix formalism

International Nuclear Information System (INIS)

Shun-Jin, W.; Cassing, W.

1985-01-01

The nuclear many-body problem is reformulated in the density-matrix approach such that n-body correlations are separated out from the reduced density matrix rho/sub n/. A set of equations for the time evolution of the n-body correlations c/sub n/ is derived which allows for physically transparent truncations with respect to the order of correlations. In the stationary limit (c/sub n/ = 0) a restriction to two-body correlations yields a generalized Bethe-Goldstone equation a restriction to body correlations yields generalized Faddeev equations in the density-matrix formulation. Furthermore it can be shown that any truncation of the set of equations (c/sub n/ = 0, n>m) is compatible with conservation laws, a quality which in general is not fulfilled if higher order correlations are treated perturbatively

Correlation density matrices for one-dimensional quantum chains based on the density matrix renormalization group

International Nuclear Information System (INIS)

Muender, W; Weichselbaum, A; Holzner, A; Delft, Jan von; Henley, C L

2010-01-01

A useful concept for finding numerically the dominant correlations of a given ground state in an interacting quantum lattice system in an unbiased way is the correlation density matrix (CDM). For two disjoint, separated clusters, it is defined to be the density matrix of their union minus the direct product of their individual density matrices and contains all the correlations between the two clusters. We show how to extract from the CDM a survey of the relative strengths of the system's correlations in different symmetry sectors and the nature of their decay with distance (power law or exponential), as well as detailed information on the operators carrying long-range correlations and the spatial dependence of their correlation functions. To achieve this goal, we introduce a new method of analysing the CDM, termed the dominant operator basis (DOB) method, which identifies in an unbiased fashion a small set of operators for each cluster that serve as a basis for the dominant correlations of the system. We illustrate this method by analysing the CDM for a spinless extended Hubbard model that features a competition between charge density correlations and pairing correlations, and show that the DOB method successfully identifies their relative strengths and dominant correlators. To calculate the ground state of this model, we use the density matrix renormalization group, formulated in terms of a variational matrix product state (MPS) approach within which subsequent determination of the CDM is very straightforward. In an extended appendix, we give a detailed tutorial introduction to our variational MPS approach for ground state calculations for one-dimensional quantum chain models. We present in detail how MPSs overcome the problem of large Hilbert space dimensions in these models and describe all the techniques needed for handling them in practice.

Exact many-body dynamics with stochastic one-body density matrix evolution

International Nuclear Information System (INIS)

Lacroix, D.

2004-05-01

In this article, we discuss some properties of the exact treatment of the many-body problem with stochastic Schroedinger equation (SSE). Starting from the SSE theory, an equivalent reformulation is proposed in terms of quantum jumps in the density matrix space. The technical details of the derivation a stochastic version of the Liouville von Neumann equation are given. It is shown that the exact Many-Body problem could be replaced by an ensemble of one-body density evolution, where each density matrix evolves according to its own mean-field augmented by a one-body noise. (author)

Linear theory of density perturbations in a neutrino+baryon universe

International Nuclear Information System (INIS)

Wasserman, I.

1981-01-01

Various aspects of the linear theory of density perturbations in a universe containing a significant population of massive neutrinos are calculated. Because linear perturbations in the neutrino density are subject to nonviscous damping on length scales smaller than the effective neutrino Jeans length, the fluctuation spectrum of the neutrino density perturbations just after photon decoupling is expected to peak near the maximum neutrino Jeans mass. The gravitational effects of nonneutrino species are included in calculating the maximum neutrino Jeans mass, which is found to be [M/sub J/(t)]/sub max/approx.10 17 M/sub sun//[m/sub ν/(eV)] 2 , about an order of magnitude smaller than is obtained when nonneutrino species are ignored. An explicit expression for the nonviscous damping of neutrino density perturbations less massive than the maximum neutrino Jeans mass is derived. The linear evolution of density perturbations after photon decoupling is discussed. Of particular interest is the possibility that fluctuations in the neutrino density induce baryon density perturbations after photon decoupling and that the maximum neutrino Jeans determines the characteristic bound mass of galaxy clusters

A unified approach to fixed-order controller design via linear matrix inequalities

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T. Iwasaki

1995-01-01

Full Text Available We consider the design of fixed-order (or low-order linear controllers which meet certain performance and/or robustness specifications. The following three problems are considered; covariance control as a nominal performance problem,-stabilization as a robust stabilization problem, and robust L∞ control problem as a robust performance problem. All three control problems are converted to a single linear algebra problem of solving a linear matrix inequality (LMI of the type BGC+(BGCT+Q<0 for the unknown matrix G. Thus this paper addresses the fixed-order controller design problem in a unified way. Necessary and sufficient conditions for the existence of a fixed-order controller which satisfies the design specifications for each problem are derived, and an explicit controller formula is given. In any case, the resulting problem is shown to be a search for a (structured positive definite matrix X such that X∈1 and X−1∈2 where 1 and 2 are convex sets defined by LMIs. Computational aspects of the nonconvex LMI problem are discussed.

The density-matrix renormalization group: a short introduction.

Science.gov (United States)

Schollwöck, Ulrich

2011-07-13

The density-matrix renormalization group (DMRG) method has established itself over the last decade as the leading method for the simulation of the statics and dynamics of one-dimensional strongly correlated quantum lattice systems. The DMRG is a method that shares features of a renormalization group procedure (which here generates a flow in the space of reduced density operators) and of a variational method that operates on a highly interesting class of quantum states, so-called matrix product states (MPSs). The DMRG method is presented here entirely in the MPS language. While the DMRG generally fails in larger two-dimensional systems, the MPS picture suggests a straightforward generalization to higher dimensions in the framework of tensor network states. The resulting algorithms, however, suffer from difficulties absent in one dimension, apart from a much more unfavourable efficiency, such that their ultimate success remains far from clear at the moment.

Matrix density effects on the mechanical properties of SiC fiber-reinforced silicon nitride matrix properties

Science.gov (United States)

Bhatt, Ramakrishna T.; Kiser, Lames D.

1990-01-01

The room temperature mechanical properties were measured for SiC fiber reinforced reaction-bonded silicon nitride composites (SiC/RBSN) of different densities. The composites consisted of approx. 30 vol percent uniaxially aligned 142 micron diameter SiC fibers (Textron SCS-6) in a reaction-bonded Si3N4 matrix. The composite density was varied by changing the consolidation pressure during RBSN processing and by hot isostatically pressing the SiC/RBSN composites. Results indicate that as the consolidation pressure was increased from 27 to 138 MPa, the average pore size of the nitrided composites decreased from 0.04 to 0.02 microns and the composite density increased from 2.07 to 2.45 gm/cc. Nonetheless, these improvements resulted in only small increases in the first matrix cracking stress, primary elastic modulus, and ultimate tensile strength values of the composites. In contrast, HIP consolidation of SiC/RBSN resulted in a fully dense material whose first matrix cracking stress and elastic modulus were approx. 15 and 50 percent higher, respectively, and ultimate tensile strength values were approx. 40 percent lower than those for unHIPed SiC/RBSN composites. The modulus behavior for all specimens can be explained by simple rule-of-mixture theory. Also, the loss in ultimate strength for the HIPed composites appears to be related to a degradation in fiber strength at the HIP temperature. However, the density effect on matrix fracture strength was much less than would be expected based on typical monolithic Si3N4 behavior, suggesting that composite theory is indeed operating. Possible practical implications of these observations are discussed.

The determination of the Dirac density matrix of the d-dimensional harmonic oscillator for an arbitrary number of closed shells

International Nuclear Information System (INIS)

Howard, I.A.; March, N.H.; Nieto, L.M.

2002-01-01

In 1959, March and Young (Nucl. Phys. 12 237) rewrote the equation of motion for the Dirac density matrix γ(x, x 0 ) in terms of sum and difference variables. Here, γ(r-bar, r-bar 0 ) for the d-dimensional isotropic harmonic oscillator for an arbitrary number of closed shells is shown to satisfy, using the variables vertical bar r-bar + r-bar 0 vertical bar/2 and vertical bar r-bar - r-bar 0 vertical bar/2, a generalized partial differential equation embracing the March-Young equation for d=1. As applications, we take in turn the cases d=1, 2, 3 and 4, and obtain both the density matrix γ (r-bar, r-bar 0 ) and the diagonal density ρ(r)=γ(r-bar, r-bar 0 ) vertical bar r-bar 0 =r-bar, this diagonal element already being known to satisfy a third-order linear homogeneous differential equation for d=1 through 3. Some comments are finally made on the d-dimensional kinetic energy density, which is important for first-principles density functional theory in allowing one to bypass one-particle Schroedinger equations (the so-called Slater-Kohn-Sham equations). (author)

Linear models in matrix form a hands-on approach for the behavioral sciences

CERN Document Server

Brown, Jonathon D

2014-01-01

This textbook is an approachable introduction to statistical analysis using matrix algebra. Prior knowledge of matrix algebra is not necessary. Advanced topics are easy to follow through analyses that were performed on an open-source spreadsheet using a few built-in functions. These topics include ordinary linear regression, as well as maximum likelihood estimation, matrix decompositions, nonparametric smoothers and penalized cubic splines. Each data set (1) contains a limited number of observations to encourage readers to do the calculations themselves, and (2) tells a coherent story based on statistical significance and confidence intervals. In this way, students will learn how the numbers were generated and how they can be used to make cogent arguments about everyday matters. This textbook is designed for use in upper level undergraduate courses or first year graduate courses. The first chapter introduces students to linear equations, then covers matrix algebra, focusing on three essential operations: sum ...

One-body density matrix and the momentum density in 4He and 3He

International Nuclear Information System (INIS)

Whitlock, P.A.; Panoff, R.M.

1984-01-01

The one-body density matrix and the momentum density for liquid and solid 4 He, determined from Green's Function Monte Carlo calculations using the HFDHE2 pair potential, are described. Values for the condensate fraction and the kinetic energy derived from these calculations are given and compared to recent experimental results. Preliminary results from variational Monte Carlo calculations on n(r) and n(k) for liquid 3 He are also reported

A unified approach to fixed-order controller design via linear matrix inequalities

Directory of Open Access Journals (Sweden)

Iwasaki T.

1995-01-01

Full Text Available We consider the design of fixed-order (or low-order linear controllers which meet certain performance and/or robustness specifications. The following three problems are considered; covariance control as a nominal performance problem, 𝒬 -stabilization as a robust stabilization problem, and robust L ∞ control problem as a robust performance problem. All three control problems are converted to a single linear algebra problem of solving a linear matrix inequality (LMI of the type B G C + ( B G C T + Q < 0 for the unknown matrix G . Thus this paper addresses the fixed-order controller design problem in a unified way. Necessary and sufficient conditions for the existence of a fixed-order controller which satisfies the design specifications for each problem are derived, and an explicit controller formula is given. In any case, the resulting problem is shown to be a search for a (structured positive definite matrix X such that X ∈ 𝒞 1 and X − 1 ∈ 𝒞 2 where 𝒞 1 and 𝒞 2 are convex sets defined by LMIs. Computational aspects of the nonconvex LMI problem are discussed.

Energy conserving, linear scaling Born-Oppenheimer molecular dynamics.

Science.gov (United States)

Cawkwell, M J; Niklasson, Anders M N

2012-10-07

Born-Oppenheimer molecular dynamics simulations with long-term conservation of the total energy and a computational cost that scales linearly with system size have been obtained simultaneously. Linear scaling with a low pre-factor is achieved using density matrix purification with sparse matrix algebra and a numerical threshold on matrix elements. The extended Lagrangian Born-Oppenheimer molecular dynamics formalism [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] yields microcanonical trajectories with the approximate forces obtained from the linear scaling method that exhibit no systematic drift over hundreds of picoseconds and which are indistinguishable from trajectories computed using exact forces.

TOEPLITZ, Solution of Linear Equation System with Toeplitz or Circulant Matrix

International Nuclear Information System (INIS)

Garbow, B.

1984-01-01

Description of program or function: TOEPLITZ is a collection of FORTRAN subroutines for solving linear systems Ax=b, where A is a Toeplitz matrix, a Circulant matrix, or has one or several block structures based on Toeplitz or Circulant matrices. Such systems arise in problems of electrodynamics, acoustics, mathematical statistics, algebra, in the numerical solution of integral equations with a difference kernel, and in the theory of stationary time series and signals

Comparison of Conjugate Gradient Density Matrix Search and Chebyshev Expansion Methods for Avoiding Diagonalization in Large-Scale Electronic Structure Calculations

Science.gov (United States)

Bates, Kevin R.; Daniels, Andrew D.; Scuseria, Gustavo E.

1998-01-01

We report a comparison of two linear-scaling methods which avoid the diagonalization bottleneck of traditional electronic structure algorithms. The Chebyshev expansion method (CEM) is implemented for carbon tight-binding calculations of large systems and its memory and timing requirements compared to those of our previously implemented conjugate gradient density matrix search (CG-DMS). Benchmark calculations are carried out on icosahedral fullerenes from C60 to C8640 and the linear scaling memory and CPU requirements of the CEM demonstrated. We show that the CPU requisites of the CEM and CG-DMS are similar for calculations with comparable accuracy.

Density-matrix renormalization group method for the conductance of one-dimensional correlated systems using the Kubo formula

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Bischoff, Jan-Moritz; Jeckelmann, Eric

2017-11-01

We improve the density-matrix renormalization group (DMRG) evaluation of the Kubo formula for the zero-temperature linear conductance of one-dimensional correlated systems. The dynamical DMRG is used to compute the linear response of a finite system to an applied ac source-drain voltage; then the low-frequency finite-system response is extrapolated to the thermodynamic limit to obtain the dc conductance of an infinite system. The method is demonstrated on the one-dimensional spinless fermion model at half filling. Our method is able to replicate several predictions of the Luttinger liquid theory such as the renormalization of the conductance in a homogeneous conductor, the universal effects of a single barrier, and the resonant tunneling through a double barrier.

Spectral function from Reduced Density Matrix Functional Theory

Science.gov (United States)

Romaniello, Pina; di Sabatino, Stefano; Berger, Jan A.; Reining, Lucia

2015-03-01

In this work we focus on the calculation of the spectral function, which determines, for example, photoemission spectra, from reduced density matrix functional theory. Starting from its definition in terms of the one-body Green's function we derive an expression for the spectral function that depends on the natural occupation numbers and on an effective energy which accounts for all the charged excitations. This effective energy depends on the two-body as well as higher-order density matrices. Various approximations to this expression are explored by using the exactly solvable Hubbard chains.

Effects of matrix elasticity and cell density on human mesenchymal stem cells differentiation.

Science.gov (United States)

Xue, Ruyue; Li, Julie Yi-Shuan; Yeh, Yiting; Yang, Li; Chien, Shu

2013-09-01

Human mesenchymal stem cells (hMSCs) can differentiate into various cell types, including osteogenic and chondrogenic cells. The matrix elasticity and cell seeding density are important factors in hMSCs differentiation. We cultured hMSCs at different seeding densities on polyacrylamide hydrogels with different stiffness corresponding to Young's moduli of 1.6 ± 0.3 and 40 ± 3.6 kPa. The promotion of osteogenic marker expression by hard gel is overridden by a high seeding density. Cell seeding density, however, did not influence the chondrogenic marker expressions induced by soft gel. These findings suggest that interplays between cell-matrix and cell-cell interactions contribute to hMSCs differentiation. The promotion of osteogenic differentiation on hard matrix was shown to be mediated through the Ras pathway. Inhibition of Ras (RasN17) significantly decreased ERK, Smad1/5/8 and AKT activation, and osteogenic markers expression. However, constitutively active Ras (RasV12) had little effect on osteogenic marker expression, suggesting that the Ras pathways are necessary but not sufficient for osteogenesis. Taken together, our results indicate that matrix elasticity and cell density are important microenvironmental cues driving hMSCs proliferation and differentiation. Copyright © 2013 Orthopaedic Research Society.

Density-matrix formalism for the photoion-electron entanglement in atomic photoionization

International Nuclear Information System (INIS)

Radtke, T.; Fritzsche, S.; Surzhykov, A.

2006-01-01

The density-matrix theory, based on Dirac's relativistic equation, is applied for studying the entanglement between the photoelectron and residual ion in the course of the photoionization of atoms and ions. In particular, emphasis is placed on deriving the final-state density matrix of the overall system 'photoion+electron', including interelectronic effects and the higher multipoles of the radiation field. This final-state density matrix enables one immediately to analyze the change of entanglement as a function of the energy, angle and the polarization of the incoming light. Detailed computations have been carried out for the 5s photoionization of neutral strontium, leading to a photoion in a 5s 2 S J f =1/2 level. It is found that the photoion-electron entanglement decreases significantly near the ionization threshold and that, in general, it depends on both the photon energy and angle. The possibility to extract photoion-electron pairs with a well-defined degree of entanglement may have far-reaching consequences for quantum information and elsewhere

Path integral density matrix dynamics: a method for calculating time-dependent properties in thermal adiabatic and non-adiabatic systems.

Science.gov (United States)

Habershon, Scott

2013-09-14

We introduce a new approach for calculating quantum time-correlation functions and time-dependent expectation values in many-body thermal systems; both electronically adiabatic and non-adiabatic cases can be treated. Our approach uses a path integral simulation to sample an initial thermal density matrix; subsequent evolution of this density matrix is equivalent to solution of the time-dependent Schrödinger equation, which we perform using a linear expansion of Gaussian wavepacket basis functions which evolve according to simple classical-like trajectories. Overall, this methodology represents a formally exact approach for calculating time-dependent quantum properties; by introducing approximations into both the imaginary-time and real-time propagations, this approach can be adapted for complex many-particle systems interacting through arbitrary potentials. We demonstrate this method for the spin Boson model, where we find good agreement with numerically exact calculations. We also discuss future directions of improvement for our approach with a view to improving accuracy and efficiency.

Path integral density matrix dynamics: A method for calculating time-dependent properties in thermal adiabatic and non-adiabatic systems

International Nuclear Information System (INIS)

Habershon, Scott

2013-01-01

We introduce a new approach for calculating quantum time-correlation functions and time-dependent expectation values in many-body thermal systems; both electronically adiabatic and non-adiabatic cases can be treated. Our approach uses a path integral simulation to sample an initial thermal density matrix; subsequent evolution of this density matrix is equivalent to solution of the time-dependent Schrödinger equation, which we perform using a linear expansion of Gaussian wavepacket basis functions which evolve according to simple classical-like trajectories. Overall, this methodology represents a formally exact approach for calculating time-dependent quantum properties; by introducing approximations into both the imaginary-time and real-time propagations, this approach can be adapted for complex many-particle systems interacting through arbitrary potentials. We demonstrate this method for the spin Boson model, where we find good agreement with numerically exact calculations. We also discuss future directions of improvement for our approach with a view to improving accuracy and efficiency

Best linear unbiased prediction of genomic breeding values using a trait-specific marker-derived relationship matrix.

Directory of Open Access Journals (Sweden)

Zhe Zhang

2010-09-01

Full Text Available With the availability of high density whole-genome single nucleotide polymorphism chips, genomic selection has become a promising method to estimate genetic merit with potentially high accuracy for animal, plant and aquaculture species of economic importance. With markers covering the entire genome, genetic merit of genotyped individuals can be predicted directly within the framework of mixed model equations, by using a matrix of relationships among individuals that is derived from the markers. Here we extend that approach by deriving a marker-based relationship matrix specifically for the trait of interest.In the framework of mixed model equations, a new best linear unbiased prediction (BLUP method including a trait-specific relationship matrix (TA was presented and termed TABLUP. The TA matrix was constructed on the basis of marker genotypes and their weights in relation to the trait of interest. A simulation study with 1,000 individuals as the training population and five successive generations as candidate population was carried out to validate the proposed method. The proposed TABLUP method outperformed the ridge regression BLUP (RRBLUP and BLUP with realized relationship matrix (GBLUP. It performed slightly worse than BayesB with an accuracy of 0.79 in the standard scenario.The proposed TABLUP method is an improvement of the RRBLUP and GBLUP method. It might be equivalent to the BayesB method but it has additional benefits like the calculation of accuracies for individual breeding values. The results also showed that the TA-matrix performs better in predicting ability than the classical numerator relationship matrix and the realized relationship matrix which are derived solely from pedigree or markers without regard to the trait. This is because the TA-matrix not only accounts for the Mendelian sampling term, but also puts the greater emphasis on those markers that explain more of the genetic variance in the trait.

Mechanical and morphological study of linear low density polyethylene (LLDPE)/cyperus odoratus (CY) biocomposites

Science.gov (United States)

Faris, N. A.; Noriman, N. Z.; Haron, Adli; Sam, S. T.; Hamzah, R.; Shayfull, Z.; Ghazali, M. F.

2017-09-01

The potential of Cyperus Odoratus (CY) as a filler was studied. The CY, in a powder form, was mixed with Linear Low Density Polyethylene (LLDPE), prior to being fed into a twin screw extruder and subsequently into an injection moulding machine to produce LLDPY/CY biocomposites. The Scanning Electron Microscope (SEM) was utilized and tensile tests were performed on the test specimens to characterize the structure and properties of the composites. The integration of CY powder and LLDPE resulted in an increment of the modulus of elasticity, but a reduction in tensile strength and elongation at break. The morphology characterization of these composites, determined through the SEM, showed poor interfacial adhesion between the filler and the thermoplastic LLDPE matrix.

Collagen Matrix Density Drives the Metabolic Shift in Breast Cancer Cells

Directory of Open Access Journals (Sweden)

Brett A. Morris

2016-11-01

Full Text Available Increased breast density attributed to collagen I deposition is associated with a 4–6 fold increased risk of developing breast cancer. Here, we assessed cellular metabolic reprogramming of mammary carcinoma cells in response to increased collagen matrix density using an in vitro 3D model. Our initial observations demonstrated changes in functional metabolism in both normal mammary epithelial cells and mammary carcinoma cells in response to changes in matrix density. Further, mammary carcinoma cells grown in high density collagen matrices displayed decreased oxygen consumption and glucose metabolism via the tricarboxylic acid (TCA cycle compared to cells cultured in low density matrices. Despite decreased glucose entry into the TCA cycle, levels of glucose uptake, cell viability, and ROS were not different between high and low density matrices. Interestingly, under high density conditions the contribution of glutamine as a fuel source to drive the TCA cycle was significantly enhanced. These alterations in functional metabolism mirrored significant changes in the expression of metabolic genes involved in glycolysis, oxidative phosphorylation, and the serine synthesis pathway. This study highlights the broad importance of the collagen microenvironment to cellular expression profiles, and shows that changes in density of the collagen microenvironment can modulate metabolic shifts of cancer cells.

Single-particle density matrix and superfluidity in the two-dimensional Bose Coulomb fluid

International Nuclear Information System (INIS)

Minguzzi, A.; Tosi, M.P.; Davoudi, B.

2002-01-01

A study by Magro and Ceperley [Phys. Rev. Lett. 73, 826 (1994)] has shown that the ground state of the two-dimensional fluid of charged bosons with logarithmic interactions is not Bose condensed, but exhibits algebraic off-diagonal order in the single-particle density matrix ρ(r). We use a hydrodynamic Hamiltonian expressed in terms of density and phase operators, in combination with an f-sum rule on the superfluid fraction, to reproduce these results and to extend the evaluation of the density matrix to finite temperature T. This approach allows us to treat the liquid as a superfluid in the absence of a condensate. The algebraic decay of the one-body density matrix is due to correlations between phase fluctuations, and we find that the exponent in the power law is determined by the superfluid density n s (T). We also find that the plasmon gap in the single-particle energy spectrum at long wavelengths decreases with increasing T and closes at the critical temperature for the onset of superfluidity

Comment on "Nonuniqueness of algebraic first-order density-matrix functionals"

Science.gov (United States)

Gritsenko, O. V.

2018-02-01

Wang and Knowles (WK) [Phys. Rev. A 92, 012520 (2015), 10.1103/PhysRevA.92.012520] have given a counterexample to the conventional in reduced density-matrix functional theory representation of the second-order reduced density matrix (2RDM) Γi j ,k l in the basis of the natural orbitals as a function Γi j ,k l(n ) of the orbital occupation numbers (ONs) ni. The observed nonuniqueness of Γi j ,k l for prototype systems of different symmetry has been interpreted as the inherent inability of ON functions to reproduce the 2RDM, due to the insufficient information contained in the 1RDM spectrum. In this Comment, it is argued that, rather than totally invalidating Γi j ,k l(n ) , the WK example exposes its symmetry dependence which, as well as the previously established analogous dependence in density functional theory, is demonstrated with a general formulation based on the Levy constrained search.

Preparation and Characterisation of Linear Low-Density Polyethylene / Thermoplastic Starch Blends Filled with Banana Fibre

Science.gov (United States)

Kahar, A. W. M.; Ann, L. Ju

2017-06-01

In this study, the influence of banana fibre (BF) loading using sodium hydroxide (NaOH) pre-treated and succinic anhydride-treated (SA) BF on the mechanical properties of linear low-density polyethylene (LLDPE)/thermoplastic starch (TPS) matrix is investigated. LLDPE/TPS/BF composites were developed under different BF conditions, with and without chemical modifications with the BF content ranging from 5% to 30% based on the total composite. The tensile strength showed an increase with an increase of fibre content up to 10%, thereby decreasing gradually beyond this level. NaOH pre-treated and SA treated BF added with LLDPE/TPS composite displays a higher tensile strength as compared to untreated BF in LLDPE/TPS composites. Thermal behaviour of the BF incorporated in LLDPE/TPS composite was characterised using differential scanning calorimetry (DSC) and thermal gravimetric analysis (TGA). This showed that SA treated BF exhibits better thermal stability, compared to other composites. This is because of the improvement in interfacial adhesion existing between both the fibre and matrix. In addition, a morphology study confirmed that pre-treated and treated BF had excellent interfacial adhesion with LLDPE/TPS matrix, leading to better mechanical properties of resultant composites.

A Comparative Study of Collagen Matrix Density Effect on Endothelial Sprout Formation Using Experimental and Computational Approaches.

Science.gov (United States)

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

Linear Matrix Inequalities in Multirate Control over Networks

Directory of Open Access Journals (Sweden)

Ángel Cuenca

2012-01-01

Full Text Available This paper faces two of the main drawbacks in networked control systems: bandwidth constraints and timevarying delays. The bandwidth limitations are solved by using multirate control techniques. The resultant multirate controller must ensure closed-loop stability in the presence of time-varying delays. Some stability conditions and a state feedback controller design are formulated in terms of linear matrix inequalities. The theoretical proposal is validated in two different experimental environments: a crane-based test-bed over Ethernet, and a maglev based platform over Profibus.

Efficient perturbation theory to improve the density matrix renormalization group

Science.gov (United States)

Tirrito, Emanuele; Ran, Shi-Ju; Ferris, Andrew J.; McCulloch, Ian P.; Lewenstein, Maciej

2017-02-01

The density matrix renormalization group (DMRG) is one of the most powerful numerical methods available for many-body systems. It has been applied to solve many physical problems, including the calculation of ground states and dynamical properties. In this work, we develop a perturbation theory of the DMRG (PT-DMRG) to greatly increase its accuracy in an extremely simple and efficient way. Using the canonical matrix product state (MPS) representation for the ground state of the considered system, a set of orthogonal basis functions {| ψi> } is introduced to describe the perturbations to the ground state obtained by the conventional DMRG. The Schmidt numbers of the MPS that are beyond the bond dimension cutoff are used to define these perturbation terms. The perturbed Hamiltonian is then defined as H˜i j= ; its ground state permits us to calculate physical observables with a considerably improved accuracy compared to the original DMRG results. We benchmark the second-order perturbation theory with the help of a one-dimensional Ising chain in a transverse field and the Heisenberg chain, where the precision of the DMRG is shown to be improved O (10 ) times. Furthermore, for moderate L the errors of the DMRG and PT-DMRG both scale linearly with L-1 (with L being the length of the chain). The linear relation between the dimension cutoff of the DMRG and that of the PT-DMRG at the same precision shows a considerable improvement in efficiency, especially for large dimension cutoffs. In the thermodynamic limit we show that the errors of the PT-DMRG scale with √{L-1}. Our work suggests an effective way to define the tangent space of the ground-state MPS, which may shed light on the properties beyond the ground state. This second-order PT-DMRG can be readily generalized to higher orders, as well as applied to models in higher dimensions.

New computational method for non-LTE, the linear response matrix

International Nuclear Information System (INIS)

Fournier, K.B.; Grasiani, F.R.; Harte, J.A.; Libby, S.B.; More, R.M.; Zimmerman, G.B.

1998-01-01

My coauthors have done extensive theoretical and computational calculations that lay the ground work for a linear response matrix method to calculate non-LTE (local thermodynamic equilibrium) opacities. I will give briefly review some of their work and list references. Then I will describe what has been done to utilize this theory to create a computational package to rapidly calculate mild non-LTE emission and absorption opacities suitable for use in hydrodynamic calculations. The opacities are obtained by performing table look-ups on data that has been generated with a non-LTE package. This scheme is currently under development. We can see that it offers a significant computational speed advantage. It is suitable for mild non-LTE, quasi-steady conditions. And it offers a new insertion path for high-quality non-LTE data. Currently, the linear response matrix data file is created using XSN. These data files could be generated by more detailed and rigorous calculations without changing any part of the implementation in the hydro code. The scheme is running in Lasnex and is being tested and developed

FUNDAMENTAL MATRIX OF LINEAR CONTINUOUS SYSTEM IN THE PROBLEM OF ESTIMATING ITS TRANSPORT DELAY

Directory of Open Access Journals (Sweden)

N. A. Dudarenko

2014-09-01

Full Text Available The paper deals with the problem of quantitative estimation for transport delay of linear continuous systems. The main result is received by means of fundamental matrix of linear differential equations solutions specified in the normal Cauchy form for the cases of SISO and MIMO systems. Fundamental matrix has the dual property. It means that the weight function of the system can be formed as a free motion of systems. Last one is generated by the vector of initial system conditions, which coincides with the matrix input of the system being researched. Thus, using the properties of the system- solving for fundamental matrix has given the possibility to solve the problem of estimating transport linear continuous system delay without the use of derivation procedure in hardware environment and without formation of exogenous Dirac delta function. The paper is illustrated by examples. The obtained results make it possible to solve the problem of modeling the pure delay links using consecutive chain of aperiodic links of the first order with the equal time constants. Modeling results have proved the correctness of obtained computations. Knowledge of transport delay can be used when configuring multi- component technological complexes and in the diagnosis of their possible functional degeneration.

Density matrix embedding in an antisymmetrized geminal power bath

International Nuclear Information System (INIS)

Tsuchimochi, Takashi; Welborn, Matthew; Van Voorhis, Troy

2015-01-01

Density matrix embedding theory (DMET) has emerged as a powerful tool for performing wave function-in-wave function embedding for strongly correlated systems. In traditional DMET, an accurate calculation is performed on a small impurity embedded in a mean field bath. Here, we extend the original DMET equations to account for correlation in the bath via an antisymmetrized geminal power (AGP) wave function. The resulting formalism has a number of advantages. First, it allows one to properly treat the weak correlation limit of independent pairs, which DMET is unable to do with a mean-field bath. Second, it associates a size extensive correlation energy with a given density matrix (for the models tested), which AGP by itself is incapable of providing. Third, it provides a reasonable description of charge redistribution in strongly correlated but non-periodic systems. Thus, AGP-DMET appears to be a good starting point for describing electron correlation in molecules, which are aperiodic and possess both strong and weak electron correlation

Linear programming models and methods of matrix games with payoffs of triangular fuzzy numbers

CERN Document Server

Li, Deng-Feng

2016-01-01

This book addresses two-person zero-sum finite games in which the payoffs in any situation are expressed with fuzzy numbers. The purpose of this book is to develop a suite of effective and efficient linear programming models and methods for solving matrix games with payoffs in fuzzy numbers. Divided into six chapters, it discusses the concepts of solutions of matrix games with payoffs of intervals, along with their linear programming models and methods. Furthermore, it is directly relevant to the research field of matrix games under uncertain economic management. The book offers a valuable resource for readers involved in theoretical research and practical applications from a range of different fields including game theory, operational research, management science, fuzzy mathematical programming, fuzzy mathematics, industrial engineering, business and social economics. .

Reduced density matrix embedding. General formalism and inter-domain correlation functional.

Science.gov (United States)

Pernal, Katarzyna

2016-08-03

An embedding method for a one-electron reduced density matrix (1-RDM) is proposed. It is based on partitioning of 1-RDM into domains and describing each domain in the effective potential of the other ones. To assure N-representability of the total 1-RDM N-representability and strong-orthogonality conditions are imposed on the domains. The total energy is given as a sum of single-domain energies and domain-domain electron interaction contributions. Higher than two-body inter-domain interaction terms are neglected. The two-body correlation terms are approximated by deriving inter-domain correlation from couplings of density fluctuations of two domains at a time. Unlike in most density embedding methods kinetic energy is treated exactly and it is not required that densities pertaining to the domains are only weakly overlapping. We propose to treat each domain by a corrected perfect-pairing functional. On a few examples it is shown that the embedding reduced density matrix functional method (ERDMF) yields excellent results for molecules that are well described by a single Lewis structure even if strong static intra-domain or dynamic inter-domain correlation effects must be accounted for.

The finite temperature density matrix and two-point correlations in the antiferromagnetic XXZ chain

Science.gov (United States)

Göhmann, Frank; Hasenclever, Nils P.; Seel, Alexander

2005-10-01

We derive finite temperature versions of integral formulae for the two-point correlation functions in the antiferromagnetic XXZ chain. The derivation is based on the summation of density matrix elements characterizing a finite chain segment of length m. On this occasion we also supply a proof of the basic integral formula for the density matrix presented in an earlier publication.

The detection of influential subsets in linear regression using an influence matrix

OpenAIRE

Peña, Daniel; Yohai, Víctor J.

1991-01-01

This paper presents a new method to identify influential subsets in linear regression problems. The procedure uses the eigenstructure of an influence matrix which is defined as the matrix of uncentered covariance of the effect on the whole data set of deleting each observation, normalized to include the univariate Cook's statistics in the diagonal. It is shown that points in an influential subset will appear with large weight in at least one of the eigenvector linked to the largest eigenvalue...

Density matrix renormalization group with efficient dynamical electron correlation through range separation

DEFF Research Database (Denmark)

Hedegård, Erik D.; Knecht, Stefan; Kielberg, Jesper Skau

2015-01-01

We present a new hybrid multiconfigurational method based on the concept of range-separation that combines the density matrix renormalization group approach with density functional theory. This new method is designed for the simultaneous description of dynamical and static electroncorrelation...... effects in multiconfigurational electronic structure problems....

Heisenberg spin-one chain in staggered magnetic field: A density matrix renormalization group study

International Nuclear Information System (INIS)

Jizhong Lou; Xi Dai; Shaojin Qin; Zhaobin Su; Lu Yu

1999-04-01

Using the density matrix renormalization group technique, we calculate numerically the low energy excitation spectrum and magnetization curve of the spin-1 antiferromagnetic chain in a staggered magnetic field, which is expected to describe the physics of R 2 BaNiO 5 (R ≠ Y) family below the Neel temperature of the magnetic rare-earth (R) sublattice. These results are valid in the entire range of the staggered field, and agree with those given by the non-linear σ model study for small fields, but differ from the latter for large fields. They are consistent with the available experimental data. The correlation functions for this model are also calculated. The transverse correlations display the anticipated exponential decay with shorter correlation length, while the longitudinal correlations show explicitly the induced staggered magnetization. (author)

The density matrix - The story of a failed transfer

Energy Technology Data Exchange (ETDEWEB)

Blum, Alexander [MPI fuer Wissenschaftsgeschichte, Berlin (Germany)

2013-07-01

With the discovery of the positron in 1933, Paul Dirac (along with most other physicists) was forced to really take seriously his earlier suggestion that in the world as we know it all negative energy states are occupied and we are thus surrounded by an infinite sea of electrons. What was needed was a way to treat this large number of electrons in a manageable fashion. Dirac resorted to the use of the density matrix, a technique he had earlier used to describe the large number of electrons in complex atoms. Initially, this transfer from atomic physics to what we would nowadays call particle physics was quite successful, and for a few years the density matrix was the state of the art in describing the Dirac electron sea, but then rapidly fell out of favor. I investigate the causes of this ultimately failed transfer and how it relates to changes in the physical notion of the vacuum, changes which eventually eliminated the analogy on which the transfer had been based in the first place.

A novel matrix approach for controlling the invariant densities of chaotic maps

International Nuclear Information System (INIS)

Rogers, Alan; Shorten, Robert; Heffernan, Daniel M.

2008-01-01

Recent work on positive matrices has resulted in a new matrix method for generating chaotic maps with arbitrary piecewise constant invariant densities, sometimes known as the inverse Frobenius-Perron problem (IFPP). In this paper, we give an extensive introduction to the IFPP, describing existing methods for solving it, and we describe our new matrix approach for solving the IFPP

Classification of the linear canonical transformation and its associated real symplectic matrix

NARCIS (Netherlands)

Bastiaans, M.J.; Alieva, T.

2007-01-01

Based on the eigenvalues of the real symplectic ABCD-matrix that characterizes the linear canonical integral transformation, a classification of this transformation and the associated ABCD-system is proposed and some nuclei (i.e. elementary members) in each class are described. In the

Kohn-Sham potentials from electron densities using a matrix representation within finite atomic orbital basis sets

Science.gov (United States)

Zhang, Xing; Carter, Emily A.

2018-01-01

We revisit the static response function-based Kohn-Sham (KS) inversion procedure for determining the KS effective potential that corresponds to a given target electron density within finite atomic orbital basis sets. Instead of expanding the potential in an auxiliary basis set, we directly update the potential in its matrix representation. Through numerical examples, we show that the reconstructed density rapidly converges to the target density. Preliminary results are presented to illustrate the possibility of obtaining a local potential in real space from the optimized potential in its matrix representation. We have further applied this matrix-based KS inversion approach to density functional embedding theory. A proof-of-concept study of a solvated proton transfer reaction demonstrates the method's promise.

Sparsity Prevention Pivoting Method for Linear Programming

DEFF Research Database (Denmark)

Li, Peiqiang; Li, Qiyuan; Li, Canbing

2018-01-01

When the simplex algorithm is used to calculate a linear programming problem, if the matrix is a sparse matrix, it will be possible to lead to many zero-length calculation steps, and even iterative cycle will appear. To deal with the problem, a new pivoting method is proposed in this paper....... The principle of this method is avoided choosing the row which the value of the element in the b vector is zero as the row of the pivot element to make the matrix in linear programming density and ensure that most subsequent steps will improve the value of the objective function. One step following...... this principle is inserted to reselect the pivot element in the existing linear programming algorithm. Both the conditions for inserting this step and the maximum number of allowed insertion steps are determined. In the case study, taking several numbers of linear programming problems as examples, the results...

Sparsity Prevention Pivoting Method for Linear Programming

DEFF Research Database (Denmark)

Li, Peiqiang; Li, Qiyuan; Li, Canbing

2018-01-01

. The principle of this method is avoided choosing the row which the value of the element in the b vector is zero as the row of the pivot element to make the matrix in linear programming density and ensure that most subsequent steps will improve the value of the objective function. One step following......When the simplex algorithm is used to calculate a linear programming problem, if the matrix is a sparse matrix, it will be possible to lead to many zero-length calculation steps, and even iterative cycle will appear. To deal with the problem, a new pivoting method is proposed in this paper...... this principle is inserted to reselect the pivot element in the existing linear programming algorithm. Both the conditions for inserting this step and the maximum number of allowed insertion steps are determined. In the case study, taking several numbers of linear programming problems as examples, the results...

A density matrix renormalization group study of low-lying excitations ...

Indian Academy of Sciences (India)

Symmetrized density-matrix-renormalization-group calculations have been carried out, within Pariser-Parr-Pople Hamiltonian, to explore the nature of the ground and low-lying excited states of long polythiophene oligomers. We have exploited 2 symmetry and spin parity of the system to obtain excited states of ...

Local hyperspectral data multisharpening based on linear/linear-quadratic nonnegative matrix factorization by integrating lidar data

Science.gov (United States)

Benhalouche, Fatima Zohra; Karoui, Moussa Sofiane; Deville, Yannick; Ouamri, Abdelaziz

2015-10-01

In this paper, a new Spectral-Unmixing-based approach, using Nonnegative Matrix Factorization (NMF), is proposed to locally multi-sharpen hyperspectral data by integrating a Digital Surface Model (DSM) obtained from LIDAR data. In this new approach, the nature of the local mixing model is detected by using the local variance of the object elevations. The hyper/multispectral images are explored using small zones. In each zone, the variance of the object elevations is calculated from the DSM data in this zone. This variance is compared to a threshold value and the adequate linear/linearquadratic spectral unmixing technique is used in the considered zone to independently unmix hyperspectral and multispectral data, using an adequate linear/linear-quadratic NMF-based approach. The obtained spectral and spatial information thus respectively extracted from the hyper/multispectral images are then recombined in the considered zone, according to the selected mixing model. Experiments based on synthetic hyper/multispectral data are carried out to evaluate the performance of the proposed multi-sharpening approach and literature linear/linear-quadratic approaches used on the whole hyper/multispectral data. In these experiments, real DSM data are used to generate synthetic data containing linear and linear-quadratic mixed pixel zones. The DSM data are also used for locally detecting the nature of the mixing model in the proposed approach. Globally, the proposed approach yields good spatial and spectral fidelities for the multi-sharpened data and significantly outperforms the used literature methods.

Development and application of a density dependent matrix ...

Science.gov (United States)

Ranging along the Atlantic coast from US Florida to the Maritime Provinces of Canada, the Atlantic killifish (Fundulus heteroclitus) is an important and well-studied model organism for understanding the effects of pollutants and other stressors in estuarine and marine ecosystems. Matrix population models are useful tools for ecological risk assessment because they integrate effects across the life cycle, provide a linkage between endpoints observed in the individual and ecological risk to the population as a whole, and project outcomes for many generations in the future. We developed a density dependent matrix population model for Atlantic killifish by modifying a model developed for fathead minnow (Pimephales promelas) that has proved to be extremely useful, e.g. to incorporate data from laboratory studies and project effects of endocrine disrupting chemicals. We developed a size-structured model (as opposed to one that is based upon developmental stages or age class structure) so that we could readily incorporate output from a Dynamic Energy Budget (DEB) model, currently under development. Due to a lack of sufficient data to accurately define killifish responses to density dependence, we tested a number of scenarios realistic for other fish species in order to demonstrate the outcome of including this ecologically important factor. We applied the model using published data for killifish exposed to dioxin-like compounds, and compared our results to those using

Homocomposites of chopped fluorinated polyethylene fiber with low-density polyethylene matrix

International Nuclear Information System (INIS)

Maity, J.; Jacob, C.; Das, C.K.; Alam, S.; Singh, R.P.

2008-01-01

Conventional composites are generally prepared by adding reinforcing agent to a matrix and the matrix wherein the reinforcing agents are different in chemical composition with the later having superior mechanical properties. This work presents the preparation and properties of homocomposites consisting of a low-density polyethylene (LDPE) matrix and an ultra high molecular weight polyethylene (UHMWPE) fiber reinforcing phase. Direct fluorination is an important surface modification process by which only a thin upper layer is modified, the bulk properties of the polymer remaining unchanged. In this work, surface fluorination of UHMWPE fiber was done and then fiber characterization was performed. It was observed that after fluorination the fiber surface became rough. Composites were then prepared using both fluorinated and non-fluorinated polyethylene fiber with a low-density polyethylene (LDPE) matrix to prepare single polymer composites. It was found that the thermal stability and mechanical properties were improved for fluorinated fiber composites. X-ray diffraction (XRD) analysis showed that the crystallinity of the composites increased and it is maximum for fluorinated fiber composites. Tensile strength (TS) and modulus also increased while elongation at break (EB) decreased for fiber composites and was a maximum for fluorinated fiber composites. Scanning electron microscopic analysis indicates that that the distribution of fiber into the matrix is homogeneous. It also indicates the better adhesion between the matrix and the reinforcing agent for modified fiber composites. We also did surface fluorination of the prepared composites and base polymer for knowing its application to different fields such as printability wettability, etc. To determine the various properties such as printability, wettability and adhesion properties, contact angle measurement was done. It was observed that the surface energies of surface modified composites and base polymer increases

Stationary solution of a time dependent density matrix formalism

International Nuclear Information System (INIS)

Tohyama, Mitsuru

1994-01-01

A stationary solution of a time-dependent density-matrix formalism, which is an extension of the time-dependent Hartree-Fock theory to include the effects of two-body correlations, is obtained for the Lipkin model hamiltonian, using an adiabatic treatment of the two-body interaction. It is found that the obtained result is a reasonable approximation for the exact solution of the model. (author)

Strong correlation in acene sheets from the active-space variational two-electron reduced density matrix method: effects of symmetry and size.

Science.gov (United States)

Pelzer, Kenley; Greenman, Loren; Gidofalvi, Gergely; Mazziotti, David A

2011-06-09

Polyaromatic hydrocarbons (PAHs) are a class of organic molecules with importance in several branches of science, including medicine, combustion chemistry, and materials science. The delocalized π-orbital systems in PAHs require highly accurate electronic structure methods to capture strong electron correlation. Treating correlation in PAHs has been challenging because (i) traditional wave function methods for strong correlation have not been applicable since they scale exponentially in the number of strongly correlated orbitals, and (ii) alternative methods such as the density-matrix renormalization group and variational two-electron reduced density matrix (2-RDM) methods have not been applied beyond linear acene chains. In this paper we extend the earlier results from active-space variational 2-RDM theory [Gidofalvi, G.; Mazziotti, D. A. J. Chem. Phys. 2008, 129, 134108] to the more general two-dimensional arrangement of rings--acene sheets--to study the relationship between geometry and electron correlation in PAHs. The acene-sheet calculations, if performed with conventional wave function methods, would require wave function expansions with as many as 1.5 × 10(17) configuration state functions. To measure electron correlation, we employ several RDM-based metrics: (i) natural-orbital occupation numbers, (ii) the 1-RDM von Neumann entropy, (iii) the correlation energy per carbon atom, and (iv) the squared Frobenius norm of the cumulant 2-RDM. The results confirm a trend of increasing polyradical character with increasing molecular size previously observed in linear PAHs and reveal a corresponding trend in two-dimensional (arch-shaped) PAHs. Furthermore, in PAHs of similar size they show significant variations in correlation with geometry. PAHs with the strictly linear geometry (chains) exhibit more electron correlation than PAHs with nonlinear geometries (sheets).

Postsynaptic density protein 95 in the striosome and matrix compartments of the human neostriatum.

Directory of Open Access Journals (Sweden)

Ryoma eMorigaki

2015-11-01

Full Text Available The human neostriatum consists of two functional subdivisions referred to as the striosome (patch and matrix compartments. The striosome-matrix dopamine systems play a central role in cortico-thalamo-basal ganglia circuits, and their involvement is thought to underlie the genesis of multiple movement and behavioral disorders, and of drug addiction. Human neuropathology also has shown that striosomes and matrix have differential vulnerability patterns in several striatal neurodegenerative diseases. Postsynaptic density protein 95 (PSD-95, also known as DLG4, is a major scaffolding protein in the postsynaptic densities of dendritic spines. PSD-95 is now known to negatively regulate not only N-methyl-D-aspartate glutamate signaling, but also dopamine D1 signals at sites of postsynaptic transmission. Accordingly, a neuroprotective role for PSD-95 against dopamine D1 receptor (D1R-mediated neurotoxicity in striatal neurodegeneration also has been suggested. Here, we used a highly sensitive immunohistochemistry technique to show that in the human neostriatum, PSD-95 is differentially concentrated in the striosome and matrix compartments, with a higher density of PSD-95 labeling in the matrix compartment than in the striosomes. This compartment-specific distribution of PSD-95 was strikingly complementary to that of D1R. In addition to the possible involvement of PSD-95-mediated synaptic function in compartment-specific dopamine signals, we suggest that the striosomes might be more susceptible to D1R-mediated neurotoxicity than the matrix compartment. This notion may provide new insight into the compartment-specific vulnerability of MSNs in striatal neurodegeneration.

Optical excitation and electron relaxation dynamics at semiconductor surfaces: a combined approach of density functional and density matrix theory applied to the silicon (001) surface

Energy Technology Data Exchange (ETDEWEB)

Buecking, N

2007-11-05

In this work a new theoretical formalism is introduced in order to simulate the phononinduced relaxation of a non-equilibrium distribution to equilibrium at a semiconductor surface numerically. The non-equilibrium distribution is effected by an optical excitation. The approach in this thesis is to link two conventional, but approved methods to a new, more global description: while semiconductor surfaces can be investigated accurately by density-functional theory, the dynamical processes in semiconductor heterostructures are successfully described by density matrix theory. In this work, the parameters for density-matrix theory are determined from the results of density-functional calculations. This work is organized in two parts. In Part I, the general fundamentals of the theory are elaborated, covering the fundamentals of canonical quantizations as well as the theory of density-functional and density-matrix theory in 2{sup nd} order Born approximation. While the formalism of density functional theory for structure investigation has been established for a long time and many different codes exist, the requirements for density matrix formalism concerning the geometry and the number of implemented bands exceed the usual possibilities of the existing code in this field. A special attention is therefore attributed to the development of extensions to existing formulations of this theory, where geometrical and fundamental symmetries of the structure and the equations are used. In Part II, the newly developed formalism is applied to a silicon (001)surface in a 2 x 1 reconstruction. As first step, density-functional calculations using the LDA functional are completed, from which the Kohn-Sham-wave functions and eigenvalues are used to calculate interaction matrix elements for the electron-phonon-coupling an the optical excitation. These matrix elements are determined for the optical transitions from valence to conduction bands and for electron-phonon processes inside the

Metal-insulator transition in disordered systems from the one-body density matrix

DEFF Research Database (Denmark)

Olsen, Thomas; Resta, Raffaele; Souza, Ivo

2017-01-01

The insulating state of matter can be probed by means of a ground state geometrical marker, which is closely related to the modern theory of polarization (based on a Berry phase). In the present work we show that this marker can be applied to determine the metal-insulator transition in disordered...... the one-body density matrix. The approach has a general ab initio formulation and could in principle be applied to realistic disordered materials by standard electronic structure methods....... systems. In particular, for noninteracting systems the geometrical marker can be obtained from the configurational average of the norm-squared one-body density matrix, which can be calculated within open as well as periodic boundary conditions. This is in sharp contrast to a classification based...

Hyperfine electron-nuclear interactions in the frame of the Density Functional and of the Density Matrix Methods

International Nuclear Information System (INIS)

Pavlov, R.L.; Pavlov, L.I.; Raychev, P.P.; Garistov, V.P.; Dimitrova-Ivanovich, M.

2002-01-01

The matrix elements and expectation values of the hyperfine interaction operators are presented in a form suitable for numerical implementation in density matrix methods. The electron-nuclear spin-spin (dipolar and contact) interactions are considered, as well as the interaction between nuclear spin and electron-orbital motions. These interactions from the effective Breit-Pauli Hamiltonian determine the hyperfine structure in ESR spectra and contribute to chemical shifts in NMR. Applying the Wigner-Eckart theorem in the irreducible tensor-operator technique and the spin-space separation scheme, the matrix elements and expectation values of these relativistic corrections are expressed in analytical form. The final results are presented as products, or sums of products, of factors determined by the spin and (or) angular momentum symmetry and a spatial part determined by the action of the symmetrized tensor-operators on the normalized matrix or function of the spin or charge distribution.

Matrix form of Legendre polynomials for solving linear integro-differential equations of high order

Science.gov (United States)

Kammuji, M.; Eshkuvatov, Z. K.; Yunus, Arif A. M.

2017-04-01

This paper presents an effective approximate solution of high order of Fredholm-Volterra integro-differential equations (FVIDEs) with boundary condition. Legendre truncated series is used as a basis functions to estimate the unknown function. Matrix operation of Legendre polynomials is used to transform FVIDEs with boundary conditions into matrix equation of Fredholm-Volterra type. Gauss Legendre quadrature formula and collocation method are applied to transfer the matrix equation into system of linear algebraic equations. The latter equation is solved by Gauss elimination method. The accuracy and validity of this method are discussed by solving two numerical examples and comparisons with wavelet and methods.

Time dependent density matrix theory and effective interaction

Energy Technology Data Exchange (ETDEWEB)

Tohyama, Mitsuru [Kyorin Univ., Mitaka, Tokyo (Japan). School of Medicine

1998-07-01

A correlated ground state of {sup 16}O and an E2 giant resonance built on it are calculated using an extended version of the time-dependent Hartree-Fock theory called the time-dependent density-matrix theory (TDDM). The Skyrme force is used in the calculation of both a mean field and two-body correlations. It is found that TDDM gives reasonable ground-state correlations and a large spreading width of the E2 giant resonance when single-particle states in the continuum are treated appropriately. (author)

Correlated random-phase approximation from densities and in-medium matrix elements

Energy Technology Data Exchange (ETDEWEB)

Trippel, Richard; Roth, Robert [Institut fuer Kernphysik, Technische Universitaet Darmstadt (Germany)

2016-07-01

The random-phase approximation (RPA) as well as the second RPA (SRPA) are established tools for the study of collective excitations in nuclei. Addressing the well known lack of correlations, we derived a universal framework for a fully correlated RPA based on the use of one- and two-body densities. We apply densities from coupled cluster theory and investigate the impact of correlations. As an alternative approach to correlations we use matrix elements transformed via in-medium similarity renormalization group (IM-SRG) in combination with RPA and SRPA. We find that within SRPA the use of IM-SRG matrix elements leads to the disappearance of instabilities of low-lying states. For the calculations we use normal-ordered two- plus three-body interactions derived from chiral effective field theory. We apply different Hamiltonians to a number of doubly-magic nuclei and calculate electric transition strengths.

X-ray beam hardening correction for measuring density in linear accelerator industrial computed tomography

International Nuclear Information System (INIS)

Zhou Rifeng; Wang Jue; Chen Weimin

2009-01-01

Due to X-ray attenuation being approximately proportional to material density, it is possible to measure the inner density through Industrial Computed Tomography (ICT) images accurately. In practice, however, a number of factors including the non-linear effects of beam hardening and diffuse scattered radiation complicate the quantitative measurement of density variations in materials. This paper is based on the linearization method of beam hardening correction, and uses polynomial fitting coefficient which is obtained by the curvature of iron polychromatic beam data to fit other materials. Through theoretical deduction, the paper proves that the density measure error is less than 2% if using pre-filters to make the spectrum of linear accelerator range mainly 0.3 MeV to 3 MeV. Experiment had been set up at an ICT system with a 9 MeV electron linear accelerator. The result is satisfactory. This technique makes the beam hardening correction easy and simple, and it is valuable for measuring the ICT density and making use of the CT images to recognize materials. (authors)

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

Energy Technology Data Exchange (ETDEWEB)

Vecharynski, Eugene [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division; Brabec, Jiri [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division; Shao, Meiyue [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division; Govind, Niranjan [Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab.; Yang, Chao [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division

2017-12-01

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-inner 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.

Evaluation of the thermodynamics of a four level system using canonical density matrix method

Directory of Open Access Journals (Sweden)

Awoga Oladunjoye A.

2013-02-01

Full Text Available We consider a four-level system with two subsystems coupled by weak interaction. The system is in thermal equilibrium. The thermodynamics of the system, namely internal energy, free energy, entropy and heat capacity, are evaluated using the canonical density matrix by two methods. First by Kronecker product method and later by treating the subsystems separately and then adding the evaluated thermodynamic properties of each subsystem. It is discovered that both methods yield the same result, the results obey the laws of thermodynamics and are the same as earlier obtained results. The results also show that each level of the subsystems introduces a new degree of freedom and increases the entropy of the entire system. We also found that the four-level system predicts a linear relationship between heat capacity and temperature at very low temperatures just as in metals. Our numerical results show the same trend.

Watching excitons move: the time-dependent transition density matrix

Science.gov (United States)

Ullrich, Carsten

2012-02-01

Time-dependent density-functional theory allows one to calculate excitation energies and the associated transition densities in principle exactly. The transition density matrix (TDM) provides additional information on electron-hole localization and coherence of specific excitations of the many-body system. We have extended the TDM concept into the real-time domain in order to visualize the excited-state dynamics in conjugated molecules. The time-dependent TDM is defined as an implicit density functional, and can be approximately obtained from the time-dependent Kohn-Sham orbitals. The quality of this approximation is assessed in simple model systems. A computational scheme for real molecular systems is presented: the time-dependent Kohn-Sham equations are solved with the OCTOPUS code and the time-dependent Kohn-Sham TDM is calculated using a spatial partitioning scheme. The method is applied to show in real time how locally created electron-hole pairs spread out over neighboring conjugated molecular chains. The coupling mechanism, electron-hole coherence, and the possibility of charge separation are discussed.

Advanced topics in linear algebra weaving matrix problems through the Weyr form

CERN Document Server

O'Meara, Kevin; Vinsonhaler, Charles

2011-01-01

The Weyr matrix canonical form is a largely unknown cousin of the Jordan canonical form. Discovered by Eduard Weyr in 1885, the Weyr form outperforms the Jordan form in a number of mathematical situations, yet it remains somewhat of a mystery, even to many who are skilled in linear algebra. Written in an engaging style, this book presents various advanced topics in linear algebra linked through the Weyr form. Kevin O'Meara, John Clark, and Charles Vinsonhaler develop the Weyr form from scratch and include an algorithm for computing it. A fascinating duality exists between the Weyr form and the

Combining Step Gradients and Linear Gradients in Density.

Science.gov (United States)

Kumar, Ashok A; Walz, Jenna A; Gonidec, Mathieu; Mace, Charles R; Whitesides, George M

2015-06-16

Combining aqueous multiphase systems (AMPS) and magnetic levitation (MagLev) provides a method to produce hybrid gradients in apparent density. AMPS—solutions of different polymers, salts, or surfactants that spontaneously separate into immiscible but predominantly aqueous phases—offer thermodynamically stable steps in density that can be tuned by the concentration of solutes. MagLev—the levitation of diamagnetic objects in a paramagnetic fluid within a magnetic field gradient—can be arranged to provide a near-linear gradient in effective density where the height of a levitating object above the surface of the magnet corresponds to its density; the strength of the gradient in effective density can be tuned by the choice of paramagnetic salt and its concentrations and by the strength and gradient in the magnetic field. Including paramagnetic salts (e.g., MnSO4 or MnCl2) in AMPS, and placing them in a magnetic field gradient, enables their use as media for MagLev. The potential to create large steps in density with AMPS allows separations of objects across a range of densities. The gradients produced by MagLev provide resolution over a continuous range of densities. By combining these approaches, mixtures of objects with large differences in density can be separated and analyzed simultaneously. Using MagLev to add an effective gradient in density also enables tuning the range of densities captured at an interface of an AMPS by simply changing the position of the container in the magnetic field. Further, by creating AMPS in which phases have different concentrations of paramagnetic ions, the phases can provide different resolutions in density. These results suggest that combining steps in density with gradients in density can enable new classes of separations based on density.

Linear programming model for solution of matrix game with payoffs trapezoidal intuitionistic fuzzy number

Directory of Open Access Journals (Sweden)

Darunee Hunwisai

2017-01-01

Full Text Available In this work, we considered two-person zero-sum games with fuzzy payoffs and matrix games with payoffs of trapezoidal intuitionistic fuzzy numbers (TrIFNs. The concepts of TrIFNs and their arithmetic operations were used. The cut-set based method for matrix game with payoffs of TrIFNs was also considered. Compute the interval-type value of any alfa-constrategies by simplex method for linear programming. The proposed method is illustrated with a numerical example.

Differentiability of Palmer's linearization Theorem and converse result for density functions

OpenAIRE

Castañeda, Alvaro; Robledo, Gonzalo

2014-01-01

We study differentiability properties in a particular case of the Palmer's linearization Theorem, which states the existence of an homeomorphism $H$ between the solutions of a linear ODE system having exponential dichotomy and a quasilinear system. Indeed, if the linear system is uniformly asymptotically stable, sufficient conditions ensuring that $H$ is a $C^{2}$ preserving orientation diffeomorphism are given. As an application, we generalize a converse result of density functions for a non...

The structure of solutions of the matrix linear unilateral polynomial equation with two variables

Directory of Open Access Journals (Sweden)

N. S. Dzhaliuk

2017-07-01

Full Text Available We investigate the structure of solutions of the matrix linear polynomial equation $A(\\lambdaX(\\lambda+B(\\lambdaY(\\lambda=C(\\lambda,$ in particular, possible degrees of the solutions. The solving of this equation is reduced to the solving of the equivalent matrix polynomial equation with matrix coefficients in triangular forms with invariant factors on the main diagonals, to which the matrices $A (\\lambda, B(\\lambda$ \\ and \\ $C(\\lambda$ are reduced by means of semiscalar equivalent transformations. On the basis of it, we have pointed out the bounds of the degrees of the matrix polynomial equation solutions. Necessary and sufficient conditions for the uniqueness of a solution with a minimal degree are established. An effective method for constructing minimal degree solutions of the equations is suggested. In this article, unlike well-known results about the estimations of the degrees of the solutions of the matrix polynomial equations in which both matrix coefficients are regular or at least one of them is regular, we have considered the case when the matrix polynomial equation has arbitrary matrix coefficients $A(\\lambda$ and $B(\\lambda.$ 

Fundamental Matrix for a Class of Point Delay Linear Systems

International Nuclear Information System (INIS)

Sen, M. de la; Alastruey, C. F.

1998-01-01

It is difficult to establish explicit analytic forms for fundamental matrices of delayed linear systems. In this paper, an explicit form of exponential type is given for such a matrix in the case of punctual delays. The existence of real and complex fundamental matrices, for the case of real parameterizations of the differential system, is studied and discussed. Some additional commutativity properties involving the matrices parameters and the fundamental matrices as well as explicit expressions for the solution of the delayed differential system are also given. (Author)

Comparison of Damage Models for Predicting the Non-Linear Response of Laminates Under Matrix Dominated Loading Conditions

Science.gov (United States)

Schuecker, Clara; Davila, Carlos G.; Rose, Cheryl A.

2010-01-01

Five models for matrix damage in fiber reinforced laminates are evaluated for matrix-dominated loading conditions under plane stress and are compared both qualitatively and quantitatively. The emphasis of this study is on a comparison of the response of embedded plies subjected to a homogeneous stress state. Three of the models are specifically designed for modeling the non-linear response due to distributed matrix cracking under homogeneous loading, and also account for non-linear (shear) behavior prior to the onset of cracking. The remaining two models are localized damage models intended for predicting local failure at stress concentrations. The modeling approaches of distributed vs. localized cracking as well as the different formulations of damage initiation and damage progression are compared and discussed.

Batched Triangular Dense Linear Algebra Kernels for Very Small Matrix Sizes on GPUs

KAUST Repository

Charara, Ali; Keyes, David E.; Ltaief, Hatem

2017-01-01

Batched dense linear algebra kernels are becoming ubiquitous in scientific applications, ranging from tensor contractions in deep learning to data compression in hierarchical low-rank matrix approximation. Within a single API call, these kernels are capable of simultaneously launching up to thousands of similar matrix computations, removing the expensive overhead of multiple API calls while increasing the occupancy of the underlying hardware. A challenge is that for the existing hardware landscape (x86, GPUs, etc.), only a subset of the required batched operations is implemented by the vendors, with limited support for very small problem sizes. We describe the design and performance of a new class of batched triangular dense linear algebra kernels on very small data sizes using single and multiple GPUs. By deploying two-sided recursive formulations, stressing the register usage, maintaining data locality, reducing threads synchronization and fusing successive kernel calls, the new batched kernels outperform existing state-of-the-art implementations.

Batched Triangular Dense Linear Algebra Kernels for Very Small Matrix Sizes on GPUs

KAUST Repository

Charara, Ali

2017-03-06

Batched dense linear algebra kernels are becoming ubiquitous in scientific applications, ranging from tensor contractions in deep learning to data compression in hierarchical low-rank matrix approximation. Within a single API call, these kernels are capable of simultaneously launching up to thousands of similar matrix computations, removing the expensive overhead of multiple API calls while increasing the occupancy of the underlying hardware. A challenge is that for the existing hardware landscape (x86, GPUs, etc.), only a subset of the required batched operations is implemented by the vendors, with limited support for very small problem sizes. We describe the design and performance of a new class of batched triangular dense linear algebra kernels on very small data sizes using single and multiple GPUs. By deploying two-sided recursive formulations, stressing the register usage, maintaining data locality, reducing threads synchronization and fusing successive kernel calls, the new batched kernels outperform existing state-of-the-art implementations.

Relativistic density matrix in the diagonal momentum representation. Bose-gas

International Nuclear Information System (INIS)

Makhlin, A.N.; Sinyukov, Yu.M.

1984-01-01

The relativistic-invariance treatment of the ideal Bose-system arising from the diagonal momentum representation for the density matrix is developed. The average occupation members and their correlators for statistical systems in arbitrary inertial frames are found on the equal-time hypersurfaces. The relativistic partition function method for the calculation of thermodynamic properties of gases moving as a whole is constructed

Orbital functionals in density-matrix- and current-density-functional theory

Energy Technology Data Exchange (ETDEWEB)

Helbig, N

2006-05-15

Density-Functional Theory (DFT), although widely used and very successful in the calculation of several observables, fails to correctly describe strongly correlated materials. In the first part of this work we, therefore, introduce reduced-densitymatrix- functional theory (RDMFT) which is one possible way to treat electron correlation beyond DFT. Within this theory the one-body reduced density matrix (1- RDM) is used as the basic variable. Our main interest is the calculation of the fundamental gap which proves very problematic within DFT. In order to calculate the fundamental gap we generalize RDMFT to fractional particle numbers M by describing the system as an ensemble of an N and an N+1 particle system (with N{<=}M{<=}N+1). For each fixed particle number, M, the total energy is minimized with respect to the natural orbitals and their occupation numbers. This leads to the total energy as a function of M. The derivative of this function with respect to the particle number has a discontinuity at integer particle number which is identical to the gap. In addition, we investigate the necessary and sufficient conditions for the 1- RDM of a system with fractional particle number to be N-representable. Numerical results are presented for alkali atoms, small molecules, and periodic systems. Another problem within DFT is the description of non-relativistic many-electron systems in the presence of magnetic fields. It requires the paramagnetic current density and the spin magnetization to be used as basic variables besides the electron density. However, electron-gas-based functionals of current-spin-density-functional Theory (CSDFT) exhibit derivative discontinuities as a function of the magnetic field whenever a new Landau level is occupied, which makes them difficult to use in practice. Since the appearance of Landau levels is, intrinsically, an orbital effect it is appealing to use orbital-dependent functionals. We have developed a CSDFT version of the optimized

Spin observables in p-barp → ΛΛ and density-matrix constraints

International Nuclear Information System (INIS)

Elchikh, Mokhtar; Richard, Jean-Marc

2005-01-01

The positivity conditions of the spin density matrix constrain the spin observables of the reaction p-barp → Λ-barΛ, leading to model-independent, non-trivial inequalities. The formalism is briefly presented and examples of inequalities are provided

A Discrete-Time Recurrent Neural Network for Solving Rank-Deficient Matrix Equations With an Application to Output Regulation of Linear Systems.

Science.gov (United States)

Liu, Tao; Huang, Jie

2017-04-17

This paper presents a discrete-time recurrent neural network approach to solving systems of linear equations with two features. First, the system of linear equations may not have a unique solution. Second, the system matrix is not known precisely, but a sequence of matrices that converges to the unknown system matrix exponentially is known. The problem is motivated from solving the output regulation problem for linear systems. Thus, an application of our main result leads to an online solution to the output regulation problem for linear systems.

Many-body localization from one particle density matrix

Energy Technology Data Exchange (ETDEWEB)

Bera, Soumya; Bardarson, Jens [Max Planck Institute for the Physics of Complex Systems, Dresden (Germany); Schomerus, Henning [Lancaster University, Lancaster (United Kingdom); Heidrich-Meisner, Fabian [Ludwig-Maximilians-Universitaet Muenchen (Germany)

2016-07-01

We show that the one-particle density matrix ρ can be used to characterize the interaction-driven many-body localization transition in isolated fermionic systems. The natural orbitals (the eigenstates) are localized in the many-body localized phase and spread out when one enters the delocalized phase, while the occupation spectrum (the set of eigenvalues) reveals the distinctive Fock- space structure of the many-body eigenstates, exhibiting a step-like discontinuity in the localized phase. The associated one-particle occupation entropy is small in the localized phase and large in the delocalized phase, with diverging fluctuations at the transition.

Relative Contribution of Matrix Structure, Patch Resources and Management to the Local Densities of Two Large Blue Butterfly Species.

Science.gov (United States)

Kajzer-Bonk, Joanna; Skórka, Piotr; Nowicki, Piotr; Bonk, Maciej; Król, Wiesław; Szpiłyk, Damian; Woyciechowski, Michal

2016-01-01

The type of matrix, the landscape surrounding habitat patches, may determine the distribution and function of local populations. However, the matrix is often heterogeneous, and its various components may differentially contribute to metapopulation processes at different spatial scales, a phenomenon that has rarely been investigated. The aim of this study was to estimate the relative importance of matrix composition and spatial scale, habitat quality, and management intensity on the occurrence and density of local populations of two endangered large blue butterflies: Phengaris teleius and P. nausithous. Presence and abundance data were assessed over two years, 2011-12, in 100 local patches within two heterogeneous regions (near Kraków and Tarnów, southern Poland). The matrix composition was analyzed at eight spatial scales. We observed high occupancy rates in both species, regions and years. With the exception of area and isolation, almost all of the matrix components contributed to Phengaris sp. densities. The different matrix components acted at different spatial scales (grassland cover within 4 and 3 km, field cover within 0.4 and 0.3 km and water cover within 4 km radii for P. teleius and P. nausithous, respectively) and provided the highest independent contribution to the butterfly densities. Additionally, the effects of a 0.4 km radius of forest cover and a food plant cover on P. teleius, and a 1 km radius of settlement cover and management intensity on P. nausithous densities were observed. Contrary to former studies we conclude that the matrix heterogeneity and spatial scale rather than general matrix type are of relevance for densities of butterflies. Conservation strategies for these umbrella species should concentrate on maintaining habitat quality and managing matrix composition at the most appropriate spatial scales.

Relative Contribution of Matrix Structure, Patch Resources and Management to the Local Densities of Two Large Blue Butterfly Species

Science.gov (United States)

Skórka, Piotr; Nowicki, Piotr; Bonk, Maciej; Król, Wiesław; Szpiłyk, Damian; Woyciechowski, Michal

2016-01-01

The type of matrix, the landscape surrounding habitat patches, may determine the distribution and function of local populations. However, the matrix is often heterogeneous, and its various components may differentially contribute to metapopulation processes at different spatial scales, a phenomenon that has rarely been investigated. The aim of this study was to estimate the relative importance of matrix composition and spatial scale, habitat quality, and management intensity on the occurrence and density of local populations of two endangered large blue butterflies: Phengaris teleius and P. nausithous. Presence and abundance data were assessed over two years, 2011–12, in 100 local patches within two heterogeneous regions (near Kraków and Tarnów, southern Poland). The matrix composition was analyzed at eight spatial scales. We observed high occupancy rates in both species, regions and years. With the exception of area and isolation, almost all of the matrix components contributed to Phengaris sp. densities. The different matrix components acted at different spatial scales (grassland cover within 4 and 3 km, field cover within 0.4 and 0.3 km and water cover within 4 km radii for P. teleius and P. nausithous, respectively) and provided the highest independent contribution to the butterfly densities. Additionally, the effects of a 0.4 km radius of forest cover and a food plant cover on P. teleius, and a 1 km radius of settlement cover and management intensity on P. nausithous densities were observed. Contrary to former studies we conclude that the matrix heterogeneity and spatial scale rather than general matrix type are of relevance for densities of butterflies. Conservation strategies for these umbrella species should concentrate on maintaining habitat quality and managing matrix composition at the most appropriate spatial scales. PMID:28005942

Aging linear viscoelasticity of matrix-inclusion composite materials featuring ellipsoidal inclusions

OpenAIRE

LAVERGNE, Francis; SAB, Karam; SANAHUJA, Julien; BORNERT, Michel; TOULEMONDE, Charles

2016-01-01

A multi-scale homogenization scheme is proposed to estimate the time-dependent strains of fiber-reinforced concrete. This material is modeled as an aging linear viscoelastic composite material featuring ellipsoidal inclusions embedded in a viscoelastic cementitious matrix characterized by a time-dependent Poisson's ratio. To this end, the homogenization scheme proposed in Lavergne et al. [1] is adapted to the case of a time-dependent Poisson's ratio and it is successfully validated on a non-a...

Reduced density matrix functional theory at finite temperature

Energy Technology Data Exchange (ETDEWEB)

Baldsiefen, Tim

2012-10-15

Density functional theory (DFT) is highly successful in many fields of research. There are, however, areas in which its performance is rather limited. An important example is the description of thermodynamical variables of a quantum system in thermodynamical equilibrium. Although the finite-temperature version of DFT (FT-DFT) rests on a firm theoretical basis and is only one year younger than its brother, groundstate DFT, it has been successfully applied to only a few problems. Because FT-DFT, like DFT, is in principle exact, these shortcomings can be attributed to the difficulties of deriving valuable functionals for FT-DFT. In this thesis, we are going to present an alternative theoretical description of quantum systems in thermal equilibrium. It is based on the 1-reduced density matrix (1RDM) of the system, rather than on its density and will rather cumbersomly be called finite-temperature reduced density matrix functional theory (FT-RDMFT). Its zero-temperature counterpart (RDMFT) proved to be successful in several fields, formerly difficult to address via DFT. These fields include, for example, the calculation of dissociation energies or the calculation of the fundamental gap, also for Mott insulators. This success is mainly due to the fact that the 1RDM carries more directly accessible ''manybody'' information than the density alone, leading for example to an exact description of the kinetic energy functional. This sparks the hope that a description of thermodynamical systems employing the 1RDM via FT-RDMFT can yield an improvement over FT-DFT. Giving a short review of RDMFT and pointing out difficulties when describing spin-polarized systems initiates our work. We then lay the theoretical framework for FT-RDMFT by proving the required Hohenberg-Kohn-like theorems, investigating and determining the domain of FT-RDMFT functionals and by deriving several properties of the exact functional. Subsequently, we present a perturbative method to

Reduced density matrix functional theory at finite temperature

International Nuclear Information System (INIS)

Baldsiefen, Tim

2012-10-01

Density functional theory (DFT) is highly successful in many fields of research. There are, however, areas in which its performance is rather limited. An important example is the description of thermodynamical variables of a quantum system in thermodynamical equilibrium. Although the finite-temperature version of DFT (FT-DFT) rests on a firm theoretical basis and is only one year younger than its brother, groundstate DFT, it has been successfully applied to only a few problems. Because FT-DFT, like DFT, is in principle exact, these shortcomings can be attributed to the difficulties of deriving valuable functionals for FT-DFT. In this thesis, we are going to present an alternative theoretical description of quantum systems in thermal equilibrium. It is based on the 1-reduced density matrix (1RDM) of the system, rather than on its density and will rather cumbersomly be called finite-temperature reduced density matrix functional theory (FT-RDMFT). Its zero-temperature counterpart (RDMFT) proved to be successful in several fields, formerly difficult to address via DFT. These fields include, for example, the calculation of dissociation energies or the calculation of the fundamental gap, also for Mott insulators. This success is mainly due to the fact that the 1RDM carries more directly accessible ''manybody'' information than the density alone, leading for example to an exact description of the kinetic energy functional. This sparks the hope that a description of thermodynamical systems employing the 1RDM via FT-RDMFT can yield an improvement over FT-DFT. Giving a short review of RDMFT and pointing out difficulties when describing spin-polarized systems initiates our work. We then lay the theoretical framework for FT-RDMFT by proving the required Hohenberg-Kohn-like theorems, investigating and determining the domain of FT-RDMFT functionals and by deriving several properties of the exact functional. Subsequently, we present a perturbative method to iteratively construct

Reduction of Under-Determined Linear Systems by Sparce Block Matrix Technique

DEFF Research Database (Denmark)

Tarp-Johansen, Niels Jacob; Poulsen, Peter Noe; Damkilde, Lars

1996-01-01

numerical stability of the aforementioned reduction. Moreover the coefficient matrix for the equilibrium equations is typically very sparse. The objective is to deal efficiently with the full pivoting reduction of sparse rectangular matrices using a dynamic storage scheme based on the block matrix concept.......Under-determined linear equation systems occur in different engineering applications. In structural engineering they typically appear when applying the force method. As an example one could mention limit load analysis based on The Lower Bound Theorem. In this application there is a set of under......-determined equilibrium equation restrictions in an LP-problem. A significant reduction of computer time spent on solving the LP-problem is achieved if the equilib rium equations are reduced before going into the optimization procedure. Experience has shown that for some structures one must apply full pivoting to ensure...

Quantum Crystallography: Density Matrix-Density Functional Theory and the X-Ray Diffraction Experiment

Science.gov (United States)

Soirat, Arnaud J. A.

Density Matrix Theory is a Quantum Mechanical formalism in which the wavefunction is eliminated and its role taken over by reduced density matrices. The interest of this is that, it allows one, in principle, to calculate any electronic property of a physical system, without having to solve the Schrodinger equation, using only two entities much simpler than an N-body wavefunction: first and second -order reduced density matrices. In practice, though, this very promising possibility faces the tremendous theoretical problem of N-representability, which has been solved for the former, but, until now, voids any hope of theoretically determining the latter. However, it has been shown that single determinant reduced density matrices of any order may be recovered from coherent X-ray diffraction data, if one provides a proper Quantum Mechanical description of the Crystallography experiment. A deeper investigation of this method is the purpose of this work, where we, first, further study the calculation of X-ray reduced density matrices N-representable by a single Slater determinant. In this context, we independently derive necessary and sufficient conditions for the uniqueness of the method. We then show how to account for electron correlation in this model. For the first time, indeed, we derive highly accurate, yet practical, density matrices approximately N-representable by correlated-determinant wavefunctions. The interest of such a result lies in the Quantum Mechanical validity of these density matrices, their property of being entirely obtainable from X-ray coherent diffraction data, their very high accuracy conferred by this known property of the N-representing wavefunction, as well as their definition as explicit functionals of the density. All of these properties are finally used in both a theoretical and a numerical application: in the former, we show that these density matrices may be used in the context of Density Functional Theory to highly accurately determine

Idempotent Dirac density matrix for ten-electron central field inhomogeneous electron liquids in terms of electron- and kinetic energy-densities

International Nuclear Information System (INIS)

March, N.H.

2006-08-01

A differential equation for the Dirac density matrix γ(r, r'), given ground-state electron- and kinetic energy-densities, has been derived by March and Suhai for one- and two-level occupancy. For ten-electron spin-compensated spherical systems, it is shown here that γ ≡ γ[ρ, t g ] where ρ and t g are electron- and kinetic energy-densities. The philosophy of March and Suhai is confirmed beyond two-level filling. An important byproduct of the present approach is an explicit expression for the one-body potential of DFT in terms of the p-shell electron density. (author)

Reduced one-body density matrix of Tonks–Girardeau gas at finite temperature

International Nuclear Information System (INIS)

Fu Xiao-Chen; Hao Ya-Jiang

2015-01-01

With thermal Bose–Fermi mapping method, we investigate the Tonks–Girardeau gas at finite temperature. It is shown that at low temperature, the Tonks gas displays the Fermi-like density profiles, and with the increase in temperature, the Tonks gas distributes in wider region. The reduced one-body density matrix is diagonal dominant in the whole temperature region, and the off-diagonal elements shall vanish rapidly with the deviation from the diagonal part at high temperature. (paper)

Time-dependent occupation numbers in reduced-density-matrix-functional theory: Application to an interacting Landau-Zener model

International Nuclear Information System (INIS)

Requist, Ryan; Pankratov, Oleg

2011-01-01

We prove that if the two-body terms in the equation of motion for the one-body reduced density matrix are approximated by ground-state functionals, the eigenvalues of the one-body reduced density matrix (occupation numbers) remain constant in time. This deficiency is related to the inability of such an approximation to account for relative phases in the two-body reduced density matrix. We derive an exact differential equation giving the functional dependence of these phases in an interacting Landau-Zener model and study their behavior in short- and long-time regimes. The phases undergo resonances whenever the occupation numbers approach the boundaries of the interval [0,1]. In the long-time regime, the occupation numbers display correlation-induced oscillations and the memory dependence of the functionals assumes a simple form.

The dependence of the counting efficiency of Marinelli beakers for environmental samples on the density of the samples

International Nuclear Information System (INIS)

Alfassi, Z.B.; Lavi, N.

2005-01-01

The effect of the density of the radioactive material packed in a Marinelli beaker on the counting efficiency was studied. It was found that for all densities (0.4-1.7g/cm 3) studied the counting efficiency (ε) fits the linear log-log dependence on the photon energy (E) above 200keV, i.e. obeying the equation ε=αE β (α, β-parameters). It was found that for each photon energy the counting efficiency is linearly dependent on the density (ρ) of the matrix. ε=a-bρ (a, b-parameters). The parameters of the linear dependence are energy dependent (linear log-log dependence), leading to a final equation for the counting efficiency of Marinelli beaker involving both density of the matrix and the photon energy: ε=α 1 .E β 1 -α 2 E β 2 ρ

From Real Materials to Model Hamiltonians With Density Matrix Downfolding

Directory of Open Access Journals (Sweden)

Huihuo Zheng

2018-05-01

Full Text Available Due to advances in computer hardware and new algorithms, it is now possible to perform highly accurate many-body simulations of realistic materials with all their intrinsic complications. The success of these simulations leaves us with a conundrum: how do we extract useful physical models and insight from these simulations? In this article, we present a formal theory of downfolding–extracting an effective Hamiltonian from first-principles calculations. The theory maps the downfolding problem into fitting information derived from wave functions sampled from a low-energy subspace of the full Hilbert space. Since this fitting process most commonly uses reduced density matrices, we term it density matrix downfolding (DMD.

Exact solution of some linear matrix equations using algebraic methods

Science.gov (United States)

Djaferis, T. E.; Mitter, S. K.

1977-01-01

A study is done of solution methods for Linear Matrix Equations including Lyapunov's equation, using methods of modern algebra. The emphasis is on the use of finite algebraic procedures which are easily implemented on a digital computer and which lead to an explicit solution to the problem. The action f sub BA is introduced a Basic Lemma is proven. The equation PA + BP = -C as well as the Lyapunov equation are analyzed. Algorithms are given for the solution of the Lyapunov and comment is given on its arithmetic complexity. The equation P - A'PA = Q is studied and numerical examples are given.

Matrix completion by deep matrix factorization.

Science.gov (United States)

Fan, Jicong; Cheng, Jieyu

2018-02-01

Conventional methods of matrix completion are linear methods that are not effective in handling data of nonlinear structures. Recently a few researchers attempted to incorporate nonlinear techniques into matrix completion but there still exists considerable limitations. In this paper, a novel method called deep matrix factorization (DMF) is proposed for nonlinear matrix completion. Different from conventional matrix completion methods that are based on linear latent variable models, DMF is on the basis of a nonlinear latent variable model. DMF is formulated as a deep-structure neural network, in which the inputs are the low-dimensional unknown latent variables and the outputs are the partially observed variables. In DMF, the inputs and the parameters of the multilayer neural network are simultaneously optimized to minimize the reconstruction errors for the observed entries. Then the missing entries can be readily recovered by propagating the latent variables to the output layer. DMF is compared with state-of-the-art methods of linear and nonlinear matrix completion in the tasks of toy matrix completion, image inpainting and collaborative filtering. The experimental results verify that DMF is able to provide higher matrix completion accuracy than existing methods do and DMF is applicable to large matrices. Copyright © 2017 Elsevier Ltd. All rights reserved.

An Offline Formulation of MPC for LPV Systems Using Linear Matrix Inequalities

Directory of Open Access Journals (Sweden)

P. Bumroongsri

2014-01-01

Full Text Available An offline model predictive control (MPC algorithm for linear parameter varying (LPV systems is presented. The main contribution is to develop an offline MPC algorithm for LPV systems that can deal with both time-varying scheduling parameter and persistent disturbance. The norm-bounding technique is used to derive an offline MPC algorithm based on the parameter-dependent state feedback control law and the parameter-dependent Lyapunov functions. The online computational time is reduced by solving offline the linear matrix inequality (LMI optimization problems to find the sequences of explicit state feedback control laws. At each sampling instant, a parameter-dependent state feedback control law is computed by linear interpolation between the precomputed state feedback control laws. The algorithm is illustrated with two examples. The results show that robust stability can be ensured in the presence of both time-varying scheduling parameter and persistent disturbance.

TREATMENT OF NONADIABATIC TRANSITIONS BY DENSITY-MATRIX EVOLUTION AND MOLECULAR-DYNAMICS SIMULATIONS

NARCIS (Netherlands)

MAVRI, J; BERENDSEN, HJC

1994-01-01

A density matrix evolution (DME) method (H.J.C. Berendsen and J. Mavri, J. Phys. Chem., 97 (1993) 13469) to simulate the dynamics of quantum systems embedded in a classical environment is presented. The DME method allows treatment of nonadiabatic transitions. As numerical examples the collinear

Links between matrix bulk density, macropore characteristics and hydraulic behavior of soils

DEFF Research Database (Denmark)

Katuwal, Sheela; Møldrup, Per; Lamandé, Mathieu

2013-01-01

characteristics on soil hydraulic functions has rarely been studied. With the objective of studying the links between these parameters we quantified macropore characteristics of intact soil columns (19 cm diameter x 20 cm high) from two agricultural field sites (Silstrup and Faardrup) in Denmark using coarse...... resolution X-ray CT and linked them with laboratory measurements of air permeability and leaching experiment. In addition to macropore characteristics, we also quantified the CT-number of the matrix as a measure of the bulk density of the matrix, i.e., excluding macropores in the soil. Soils from the two...

Linear density response function in the projector augmented wave method

DEFF Research Database (Denmark)

Yan, Jun; Mortensen, Jens Jørgen; Jacobsen, Karsten Wedel

2011-01-01

We present an implementation of the linear density response function within the projector-augmented wave method with applications to the linear optical and dielectric properties of both solids, surfaces, and interfaces. The response function is represented in plane waves while the single...... functions of Si, C, SiC, AlP, and GaAs compare well with previous calculations. While optical properties of semiconductors, in particular excitonic effects, are generally not well described by ALDA, we obtain excellent agreement with experiments for the surface loss function of graphene and the Mg(0001...

Polarized atomic orbitals for linear scaling methods

Science.gov (United States)

Berghold, Gerd; Parrinello, Michele; Hutter, Jürg

2002-02-01

We present a modified version of the polarized atomic orbital (PAO) method [M. S. Lee and M. Head-Gordon, J. Chem. Phys. 107, 9085 (1997)] to construct minimal basis sets optimized in the molecular environment. The minimal basis set derives its flexibility from the fact that it is formed as a linear combination of a larger set of atomic orbitals. This approach significantly reduces the number of independent variables to be determined during a calculation, while retaining most of the essential chemistry resulting from the admixture of higher angular momentum functions. Furthermore, we combine the PAO method with linear scaling algorithms. We use the Chebyshev polynomial expansion method, the conjugate gradient density matrix search, and the canonical purification of the density matrix. The combined scheme overcomes one of the major drawbacks of standard approaches for large nonorthogonal basis sets, namely numerical instabilities resulting from ill-conditioned overlap matrices. We find that the condition number of the PAO overlap matrix is independent from the condition number of the underlying extended basis set, and consequently no numerical instabilities are encountered. Various applications are shown to confirm this conclusion and to compare the performance of the PAO method with extended basis-set calculations.

Development of edge effects around experimental ecosystem hotspots is affected by edge density and matrix type

Science.gov (United States)

Ecological edge effects are sensitive to landscape context. In particular, edge effects can be altered by matrix type and by the presence of other nearby edges. We experimentally altered patch configurations in an African savanna to determine how edge density and matrix type influence edge effect de...

Spin observables in antiproton-proton to AntiLambda-Lambda and density-matrix constraints

OpenAIRE

Elchikh, Mokhtar; Richard, Jean-Marc

2005-01-01

The positivity conditions of the spin density matrix constrain the spin observables of the reaction antiproton-proton to AntiLambda-Lambda, leading to model-independent, non-trivial inequalities. The formalism is briefly presented and examples of inequalities are provided.

Time-dependent reduced density matrix functional theory applied to laser-driven, correlated two-electron dynamics

Energy Technology Data Exchange (ETDEWEB)

Brics, Martins; Kapoor, Varun; Bauer, Dieter [Institut fuer Physik, Universitaet Rostock, 18051 Rostock (Germany)

2013-07-01

Time-dependent density functional theory (TDDFT) with known and practicable exchange-correlation potentials does not capture highly correlated electron dynamics such as single-photon double ionization, autoionization, or nonsequential ionization. Time-dependent reduced density matrix functional theory (TDRDMFT) may remedy these problems. The key ingredients in TDRDMFT are the natural orbitals (NOs), i.e., the eigenfunctions of the one-body reduced density matrix (1-RDM), and the occupation numbers (OCs), i.e., the respective eigenvalues. The two-body reduced density matrix (2-RDM) is then expanded in NOs, and equations of motion for the NOs can be derived. If the expansion coefficients of the 2-RDM were known exactly, the problem at hand would be solved. In practice, approximations have to be made. We study the prospects of TDRDMFT following a top-down approach. We solve the exact two-electron time-dependent Schroedinger equation for a model Helium atom in intense laser fields in order to study highly correlated phenomena such as the population of autoionizing states or single-photon double ionization. From the exact wave function we calculate the exact NOs, OCs, the exact expansion coefficients of the 2-RDM, and the exact potentials in the equations of motion. In that way we can identify how many NOs and which level of approximations are necessary to capture such phenomena.

Densities, isobaric thermal expansion coefficients and isothermal compressibilities of linear alkylbenzene

International Nuclear Information System (INIS)

Zhou, X; Zhang, Z Y; Zhang, Q M; Liu, Q; Ding, Y Y; Zhou, L; Cao, J

2015-01-01

We report the measurements of the densities of linear alkylbenzene at three temperatures over 4 to 23 °C with pressures up to 10 MPa. The measurements have been analysed to yield the isobaric thermal expansion coefficients and, so far for the first time, isothermal compressibilities of linear alkylbenzene. Relevance of results for current generation (i.e., Daya Bay) and next generation (i.e. JUNO) large liquid scintillator neutrino detectors are discussed. (paper)

Nonconvergence of the plain Newton-min algorithm for linear complementarity problems with a P-matrix --- The full report.

OpenAIRE

Ben Gharbia , Ibtihel; Gilbert , Jean Charles

2012-01-01

The plain Newton-min algorithm to solve the linear complementarity problem (LCP for short) 0 ≤ x ⊥ (Mx+q) ≥ 0 can be viewed as a nonsmooth Newton algorithm without globalization technique to solve the system of piecewise linear equations min(x,Mx+q)=0, which is equivalent to the LCP. When M is an M-matrix of order n, the algorithm is known to converge in at most n iterations. We show in this paper that this result no longer holds when M is a P-matrix of order ≥ 3, since then the algorithm may...

On the statistical interpretation of quantum mechanics: evolution of the density matrix

International Nuclear Information System (INIS)

Benzecri, J.P.

1986-01-01

Without attempting to identify ontological interpretation with a mathematical structure, we reduce philosophical speculation to five theses. In the discussion of these, a central role is devoted to the mathematical problem of the evolution of the density matrix. This article relates to the first 3 of these 5 theses [fr

Mikheyev-Smirnov-Wolfenstein effect for linear electron density

International Nuclear Information System (INIS)

Lehmann, H.; Osland, P.; Wu, T.T.; European Organization for Nuclear Research, Geneva

2001-01-01

When the electron density is a linear function of distance, it is known that the MSW equations for two neutrino species can be solved in terms of known functions. It is shown here that more generally, for any number of neutrino species, these MSW equations can be solved exactly in terms of single integrals. While these integrals cannot be expressed in terms of known functions, some of their simple properties are obtained. Application to the solar neutrino problem is briefly discussed. (orig.)

Mikheyev-Smirnov-Wolfenstein Effect for Linear Electron Density

CERN Document Server

Lehmann, H; Wu Tai Tsun; Lehmann, Harry; Osland, Per; Wu, Tai Tsun

2001-01-01

When the electron density is a linear function of distance, it is known that the MSW equations for two neutrino species can be solved in terms of known functions. It is shown here that more generally, for any number of neutrino species, these MSW equations can be solved exactly in terms of single integrals. While these integrals cannot be expressed in terms of known functions, some of their simple properties are obtained. Application to the solar neutrino problem is briefly discussed.

Mikheyev-Smirnov-Wolfenstein Effect for Linear Electron Density

OpenAIRE

Lehmann, H; Osland, P; Wu Tai Tsun

2000-01-01

When the electron density is a linear function of distance, it is known that the MSW equations for two neutrino species can be solved in terms of known functions. It is shown here that more generally, for any number of neutrino species, these MSW equations can be solved exactly in terms of single integrals. While these integrals cannot be expressed in terms of known functions, some of their simple properties are obtained. Application to the solar neutrino problem is briefly discussed.

Microscopically based energy density functionals for nuclei using the density matrix expansion. II. Full optimization and validation

Science.gov (United States)

Navarro Pérez, R.; Schunck, N.; Dyhdalo, A.; Furnstahl, R. J.; Bogner, S. K.

2018-05-01

Background: Energy density functional methods provide a generic framework to compute properties of atomic nuclei starting from models of nuclear potentials and the rules of quantum mechanics. Until now, the overwhelming majority of functionals have been constructed either from empirical nuclear potentials such as the Skyrme or Gogny forces, or from systematic gradient-like expansions in the spirit of the density functional theory for atoms. Purpose: We seek to obtain a usable form of the nuclear energy density functional that is rooted in the modern theory of nuclear forces. We thus consider a functional obtained from the density matrix expansion of local nuclear potentials from chiral effective field theory. We propose a parametrization of this functional carefully calibrated and validated on selected ground-state properties that is suitable for large-scale calculations of nuclear properties. Methods: Our energy functional comprises two main components. The first component is a non-local functional of the density and corresponds to the direct part (Hartree term) of the expectation value of local chiral potentials on a Slater determinant. Contributions to the mean field and the energy of this term are computed by expanding the spatial, finite-range components of the chiral potential onto Gaussian functions. The second component is a local functional of the density and is obtained by applying the density matrix expansion to the exchange part (Fock term) of the expectation value of the local chiral potential. We apply the UNEDF2 optimization protocol to determine the coupling constants of this energy functional. Results: We obtain a set of microscopically constrained functionals for local chiral potentials from leading order up to next-to-next-to-leading order with and without three-body forces and contributions from Δ excitations. These functionals are validated on the calculation of nuclear and neutron matter, nuclear mass tables, single-particle shell structure

Effects of increased collagen-matrix density on the mechanical properties and in vivo absorbability of hydroxyapatite-collagen composites as artificial bone materials

Energy Technology Data Exchange (ETDEWEB)

Yunoki, Shunji [Life Science Group, Tokyo Metropolitan Industrial Technology Research Institute, 2-11-1 Fukasawa, Setagaya-ku, Tokyo 158-0081 (Japan); Sugiura, Hiroaki; Kondo, Eiji; Yasuda, Kazunori [Department of Sports Medicine and Joint Surgery, Graduate School of Medicine, Hokkaido University, Kita-15 Nishi-7, Sapporo, Hokkaido 060-8638 Japan (Japan); Ikoma, Toshiyuki; Tanaka, Junzo, E-mail: yunoki.shunji@iri-tokyo.jp [Department of Metallurgy and Ceramics Science, 2-12-1-S7-1, Ookayama, Meguro-ku, Tokyo 152-8550 (Japan)

2011-02-15

The aim of this study was to evaluate the effects of increased collagen-matrix density on the mechanical properties and in vivo absorbability of porous hydroxyapatite (HAp)-collagen composites as artificial bone materials. Seven types of porous HAp-collagen composites were prepared from HAp nanocrystals and dense collagen fibrils. Their densities and HAp/collagen weight ratios ranged from 122 to 331 mg cm{sup -3} and from 20/80 to 80/20, respectively. The flexural modulus and strength increased with an increase in density, reaching 2.46 {+-} 0.48 and 0.651 {+-} 0.103 MPa, respectively. The porous composites with a higher collagen-matrix density exhibited much higher mechanical properties at the same densities, suggesting that increasing the collagen-matrix density is an effective way of improving the mechanical properties. It was also suggested that other structural factors in addition to collagen-matrix density are required to achieve bone-like mechanical properties. The in vivo absorbability of the composites was investigated in bone defects of rabbit femurs, demonstrating that the absorption rate decreased with increases in the composite density. An exhaustive increase in density is probably limited by decreases in absorbability as artificial bones.

Effects of increased collagen-matrix density on the mechanical properties and in vivo absorbability of hydroxyapatite-collagen composites as artificial bone materials

International Nuclear Information System (INIS)

Yunoki, Shunji; Sugiura, Hiroaki; Kondo, Eiji; Yasuda, Kazunori; Ikoma, Toshiyuki; Tanaka, Junzo

2011-01-01

The aim of this study was to evaluate the effects of increased collagen-matrix density on the mechanical properties and in vivo absorbability of porous hydroxyapatite (HAp)-collagen composites as artificial bone materials. Seven types of porous HAp-collagen composites were prepared from HAp nanocrystals and dense collagen fibrils. Their densities and HAp/collagen weight ratios ranged from 122 to 331 mg cm -3 and from 20/80 to 80/20, respectively. The flexural modulus and strength increased with an increase in density, reaching 2.46 ± 0.48 and 0.651 ± 0.103 MPa, respectively. The porous composites with a higher collagen-matrix density exhibited much higher mechanical properties at the same densities, suggesting that increasing the collagen-matrix density is an effective way of improving the mechanical properties. It was also suggested that other structural factors in addition to collagen-matrix density are required to achieve bone-like mechanical properties. The in vivo absorbability of the composites was investigated in bone defects of rabbit femurs, demonstrating that the absorption rate decreased with increases in the composite density. An exhaustive increase in density is probably limited by decreases in absorbability as artificial bones.

Precision measurements of linear scattering density using muon tomography

Science.gov (United States)

Åström, E.; Bonomi, G.; Calliari, I.; Calvini, P.; Checchia, P.; Donzella, A.; Faraci, E.; Forsberg, F.; Gonella, F.; Hu, X.; Klinger, J.; Sundqvist Ökvist, L.; Pagano, D.; Rigoni, A.; Ramous, E.; Urbani, M.; Vanini, S.; Zenoni, A.; Zumerle, G.

2016-07-01

We demonstrate that muon tomography can be used to precisely measure the properties of various materials. The materials which have been considered have been extracted from an experimental blast furnace, including carbon (coke) and iron oxides, for which measurements of the linear scattering density relative to the mass density have been performed with an absolute precision of 10%. We report the procedures that are used in order to obtain such precision, and a discussion is presented to address the expected performance of the technique when applied to heavier materials. The results we obtain do not depend on the specific type of material considered and therefore they can be extended to any application.

Hyperspectral and multispectral data fusion based on linear-quadratic nonnegative matrix factorization

Science.gov (United States)

Benhalouche, Fatima Zohra; Karoui, Moussa Sofiane; Deville, Yannick; Ouamri, Abdelaziz

2017-04-01

This paper proposes three multisharpening approaches to enhance the spatial resolution of urban hyperspectral remote sensing images. These approaches, related to linear-quadratic spectral unmixing techniques, use a linear-quadratic nonnegative matrix factorization (NMF) multiplicative algorithm. These methods begin by unmixing the observable high-spectral/low-spatial resolution hyperspectral and high-spatial/low-spectral resolution multispectral images. The obtained high-spectral/high-spatial resolution features are then recombined, according to the linear-quadratic mixing model, to obtain an unobservable multisharpened high-spectral/high-spatial resolution hyperspectral image. In the first designed approach, hyperspectral and multispectral variables are independently optimized, once they have been coherently initialized. These variables are alternately updated in the second designed approach. In the third approach, the considered hyperspectral and multispectral variables are jointly updated. Experiments, using synthetic and real data, are conducted to assess the efficiency, in spatial and spectral domains, of the designed approaches and of linear NMF-based approaches from the literature. Experimental results show that the designed methods globally yield very satisfactory spectral and spatial fidelities for the multisharpened hyperspectral data. They also prove that these methods significantly outperform the used literature approaches.

On the statistical interpretation of quantum mechanics: evolution of the density matrix

International Nuclear Information System (INIS)

Benzecri, J.-P.

1986-01-01

Using two classical examples (the Young slit experiment and coherent and incoherent crystal diffraction of neutrons) we show in a general framework, that for a system viewed as consisting of two components, depolarisation of the density matrix by one of these can result from the application of the Schroedinger equation to the global system [fr

Wavelet-based linear-response time-dependent density-functional theory

Science.gov (United States)

Natarajan, Bhaarathi; Genovese, Luigi; Casida, Mark E.; Deutsch, Thierry; Burchak, Olga N.; Philouze, Christian; Balakirev, Maxim Y.

2012-06-01

Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BIGDFT and results are compared against those obtained with the all-electron Gaussian-type orbital program DEMON2K for the calculation of electronic absorption spectra of N2 using the TD local density approximation (LDA). The two programs give comparable excitation energies and absorption spectra once suitably extensive basis sets are used. Convergence of LDA density orbitals and orbital energies to the basis-set limit is significantly faster for BIGDFT than for DEMON2K. However the number of virtual orbitals used in TD-DFT calculations is a parameter in BIGDFT, while all virtual orbitals are included in TD-DFT calculations in DEMON2K. As a reality check, we report the X-ray crystal structure and the measured and calculated absorption spectrum (excitation energies and oscillator strengths) of the small organic molecule N-cyclohexyl-2-(4-methoxyphenyl)imidazo[1, 2-a]pyridin-3-amine.

Degradation and Moisture Absorption Study of Potato-starch Linear ...

African Journals Online (AJOL)

Composite of linear low density polyethylene (LLDPE) and potato-starch was produced and subjected to degradation studies with the agencies of enzymes, exposure to weather and immersion in water. Enzymatic hydrolysis degraded the matrix to an extent greater than 40% loss in strength and about 20% loss in ...

Increased extracellular matrix density decreases MCF10A breast cell acinus formation in 3D culture conditions.

Science.gov (United States)

Lance, Amanda; Yang, Chih-Chao; Swamydas, Muthulekha; Dean, Delphine; Deitch, Sandy; Burg, Karen J L; Dréau, Didier

2016-01-01

The extracellular matrix (ECM) contributes to the generation and dynamic of normal breast tissue, in particular to the generation of polarized acinar and ductal structures. In vitro 3D culture conditions, including variations in the composition of the ECM, have been shown to directly influence the formation and organization of acinus-like and duct-like structures. Furthermore, the density of the ECM appears to also play a role in the normal mammary tissue and tumour formation. Here we show that the density of the ECM directly influences the number, organization and function of breast acini. Briefly, non-malignant human breast MCF10A cells were incubated in increasing densities of a Matrigel®-collagen I matrix. Elastic moduli near and distant to the acinus structures were measured by atomic force microscopy, and the number of acinus structures was determined. Immunochemistry was used to investigate the expression levels of E-cadherin, laminin, matrix metalloproteinase-14 and ß-casein in MCF10A cells. The modulus of the ECM was significantly increased near the acinus structures and the number of acinus structures decreased with the increase in Matrigel-collagen I density. As evaluated by the expression of laminin, the organization of the acinus structures present was altered as the density of the ECM increased. Increases in both E-cadherin and MMP14 expression by MCF10A cells as ECM density increased were also observed. In contrast, MCF10A cells expressed lower ß-casein levels as the ECM density increased. Taken together, these observations highlight the key role of ECM density in modulating the number, organization and function of breast acini. Copyright © 2013 John Wiley & Sons, Ltd.

The fastclime Package for Linear Programming and Large-Scale Precision Matrix Estimation in R.

Science.gov (United States)

Pang, Haotian; Liu, Han; Vanderbei, Robert

2014-02-01

We develop an R package fastclime for solving a family of regularized linear programming (LP) problems. Our package efficiently implements the parametric simplex algorithm, which provides a scalable and sophisticated tool for solving large-scale linear programs. As an illustrative example, one use of our LP solver is to implement an important sparse precision matrix estimation method called CLIME (Constrained L 1 Minimization Estimator). Compared with existing packages for this problem such as clime and flare, our package has three advantages: (1) it efficiently calculates the full piecewise-linear regularization path; (2) it provides an accurate dual certificate as stopping criterion; (3) it is completely coded in C and is highly portable. This package is designed to be useful to statisticians and machine learning researchers for solving a wide range of problems.

Viscoelastic behaviour and fracture toughness of linear-low-density polyethylene reinforced with synthetic boehmite alumina nanoparticles

Directory of Open Access Journals (Sweden)

D. Pedrazzoli

2013-08-01

Full Text Available Aim of the present study is to investigate how synthetic boehmite alumina (BA nanoparticles modify the viscoleastic and fracture behaviour of linear low-density polyethylene. Nanocomposites containing up to 8 wt% of untreated and octyl silane-functionalized BA nanoparticles, were prepared by melt compounding and hot pressing. The BA nanoparticles were finely and unformly dispersed within the matrix according to scanning electron microscopy inspection. The results of quasi-static tensile tests indicated that nanoparticles can provide a remarkable stiffening effect at a rather low filler content. Short term creep tests showed that creep stability was significatively improved by nanofiller incorporation. Concurrently, both storage and loss moduli were enhanced in all nanocomposites, showing better result for surface treated nanoparticles. The plane-stress fracture toughness, evaluated by the essential work of fracture approach, manifested a dramatic increase (up to 64% with the BA content, with no significant differences among the various types of BA nanoparticles.

Individual and Collective Analyses of the Genesis of Student Reasoning Regarding the Invertible Matrix Theorem in Linear Algebra

Science.gov (United States)

Wawro, Megan Jean

2011-01-01

In this study, I considered the development of mathematical meaning related to the Invertible Matrix Theorem (IMT) for both a classroom community and an individual student over time. In this particular linear algebra course, the IMT was a core theorem in that it connected many concepts fundamental to linear algebra through the notion of…

Linear algebra

CERN Document Server

Liesen, Jörg

2015-01-01

This self-contained textbook takes a matrix-oriented approach to linear algebra and presents a complete theory, including all details and proofs, culminating in the Jordan canonical form and its proof. Throughout the development, the applicability of the results is highlighted. Additionally, the book presents special topics from applied linear algebra including matrix functions, the singular value decomposition, the Kronecker product and linear matrix equations. The matrix-oriented approach to linear algebra leads to a better intuition and a deeper understanding of the abstract concepts, and therefore simplifies their use in real world applications. Some of these applications are presented in detailed examples. In several ‘MATLAB-Minutes’ students can comprehend the concepts and results using computational experiments. Necessary basics for the use of MATLAB are presented in a short introduction. Students can also actively work with the material and practice their mathematical skills in more than 300 exerc...

Low-memory iterative density fitting.

Science.gov (United States)

Grajciar, Lukáš

2015-07-30

A new low-memory modification of the density fitting approximation based on a combination of a continuous fast multipole method (CFMM) and a preconditioned conjugate gradient solver is presented. Iterative conjugate gradient solver uses preconditioners formed from blocks of the Coulomb metric matrix that decrease the number of iterations needed for convergence by up to one order of magnitude. The matrix-vector products needed within the iterative algorithm are calculated using CFMM, which evaluates them with the linear scaling memory requirements only. Compared with the standard density fitting implementation, up to 15-fold reduction of the memory requirements is achieved for the most efficient preconditioner at a cost of only 25% increase in computational time. The potential of the method is demonstrated by performing density functional theory calculations for zeolite fragment with 2592 atoms and 121,248 auxiliary basis functions on a single 12-core CPU workstation. © 2015 Wiley Periodicals, Inc.

Raney Distributions and Random Matrix Theory

Science.gov (United States)

Forrester, Peter J.; Liu, Dang-Zheng

2015-03-01

Recent works have shown that the family of probability distributions with moments given by the Fuss-Catalan numbers permit a simple parameterized form for their density. We extend this result to the Raney distribution which by definition has its moments given by a generalization of the Fuss-Catalan numbers. Such computations begin with an algebraic equation satisfied by the Stieltjes transform, which we show can be derived from the linear differential equation satisfied by the characteristic polynomial of random matrix realizations of the Raney distribution. For the Fuss-Catalan distribution, an equilibrium problem characterizing the density is identified. The Stieltjes transform for the limiting spectral density of the singular values squared of the matrix product formed from inverse standard Gaussian matrices, and standard Gaussian matrices, is shown to satisfy a variant of the algebraic equation relating to the Raney distribution. Supported on , we show that it too permits a simple functional form upon the introduction of an appropriate choice of parameterization. As an application, the leading asymptotic form of the density as the endpoints of the support are approached is computed, and is shown to have some universal features.

Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory.

Science.gov (United States)

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

2010-01-14

We describe the joint application of the density matrix renormalization group and canonical transformation theory to multireference quantum chemistry. The density matrix renormalization group provides the ability to describe static correlation in large active spaces, while the canonical transformation theory provides a high-order description of the dynamic correlation effects. We demonstrate the joint theory in two benchmark systems designed to test the dynamic and static correlation capabilities of the methods, namely, (i) total correlation energies in long polyenes and (ii) the isomerization curve of the [Cu(2)O(2)](2+) core. The largest complete active spaces and atomic orbital basis sets treated by the joint DMRG-CT theory in these systems correspond to a (24e,24o) active space and 268 atomic orbitals in the polyenes and a (28e,32o) active space and 278 atomic orbitals in [Cu(2)O(2)](2+).

1024 matrix image reconstruction: usefulness in high resolution chest CT

International Nuclear Information System (INIS)

Jeong, Sun Young; Chung, Myung Jin; Chong, Se Min; Sung, Yon Mi; Lee, Kyung Soo

2006-01-01

We tried to evaluate whether high resolution chest CT with a 1,024 matrix has a significant advantage in image quality compared to a 512 matrix. Each set of 512 and 1024 matrix high resolution chest CT scans with both 0.625 mm and 1.25 mm slice thickness were obtained from 26 patients. Seventy locations that contained twenty-four low density lesions without sharp boundary such as emphysema, and forty-six sharp linear densities such as linear fibrosis were selected; these were randomly displayed on a five mega pixel LCD monitor. All the images were masked for information concerning the matrix size and slice thickness. Two chest radiologists scored the image quality of each ar rowed lesion as follows: (1) undistinguishable, (2) poorly distinguishable, (3) fairly distinguishable, (4) well visible and (5) excellently visible. The scores were compared from the aspects of matrix size, slice thickness and the different observers by using ANOVA tests. The average and standard deviation of image quality were 3.09 (± .92) for the 0.625 mm x 512 matrix, 3.16 (± .84) for the 0.625 mm x 1024 matrix, 2.49 (± 1.02) for the 1.25 mm x 512 matrix, and 2.35 (± 1.02) for the 1.25 mm x 1024 matrix, respectively. The image quality on both matrices of the high resolution chest CT scans with a 0.625 mm slice thickness was significantly better than that on the 1.25 mm slice thickness (ρ < 0.001). However, the image quality on the 1024 matrix high resolution chest CT scans was not significantly different from that on the 512 matrix high resolution chest CT scans (ρ = 0.678). The interobserver variation between the two observers was not significant (ρ = 0.691). We think that 1024 matrix image reconstruction for high resolution chest CT may not be clinical useful

Parallelism in matrix computations

CERN Document Server

Gallopoulos, Efstratios; Sameh, Ahmed H

2016-01-01

This book is primarily intended as a research monograph that could also be used in graduate courses for the design of parallel algorithms in matrix computations. It assumes general but not extensive knowledge of numerical linear algebra, parallel architectures, and parallel programming paradigms. The book consists of four parts: (I) Basics; (II) Dense and Special Matrix Computations; (III) Sparse Matrix Computations; and (IV) Matrix functions and characteristics. Part I deals with parallel programming paradigms and fundamental kernels, including reordering schemes for sparse matrices. Part II is devoted to dense matrix computations such as parallel algorithms for solving linear systems, linear least squares, the symmetric algebraic eigenvalue problem, and the singular-value decomposition. It also deals with the development of parallel algorithms for special linear systems such as banded ,Vandermonde ,Toeplitz ,and block Toeplitz systems. Part III addresses sparse matrix computations: (a) the development of pa...

ONETEP: linear-scaling density-functional theory with plane-waves

International Nuclear Information System (INIS)

Haynes, P D; Mostof, A A; Skylaris, C-K; Payne, M C

2006-01-01

This paper provides a general overview of the methodology implemented in onetep (Order-N Electronic Total Energy Package), a parallel density-functional theory code for largescale first-principles quantum-mechanical calculations. The distinctive features of onetep are linear-scaling in both computational effort and resources, obtained by making well-controlled approximations which enable simulations to be performed with plane-wave accuracy. Titanium dioxide clusters of increasing size designed to mimic surfaces are studied to demonstrate the accuracy and scaling of onetep

Practical high-density shielding materials for medical linear accelerator rooms

International Nuclear Information System (INIS)

Barish, R.J.

1990-01-01

High-energy linear accelerators are replacing lower energy units in radiation therapy centers. Radiation protection requirements necessitate expensive reconstruction of existing treatment rooms to accommodate these new machines. We describe two shielding materials: one made by embedding small pieces of scrap steel in cement, and the other made with cast iron in cement. Both materials produce high-density barriers at low cost using standard construction methods

A Globally Convergent Matrix-Free Method for Constrained Equations and Its Linear Convergence Rate

Directory of Open Access Journals (Sweden)

Min Sun

2014-01-01

Full Text Available A matrix-free method for constrained equations is proposed, which is a combination of the well-known PRP (Polak-Ribière-Polyak conjugate gradient method and the famous hyperplane projection method. The new method is not only derivative-free, but also completely matrix-free, and consequently, it can be applied to solve large-scale constrained equations. We obtain global convergence of the new method without any differentiability requirement on the constrained equations. Compared with the existing gradient methods for solving such problem, the new method possesses linear convergence rate under standard conditions, and a relax factor γ is attached in the update step to accelerate convergence. Preliminary numerical results show that it is promising in practice.

Advanced linear algebra for engineers with Matlab

CERN Document Server

Dianat, Sohail A

2009-01-01

Matrices, Matrix Algebra, and Elementary Matrix OperationsBasic Concepts and NotationMatrix AlgebraElementary Row OperationsSolution of System of Linear EquationsMatrix PartitionsBlock MultiplicationInner, Outer, and Kronecker ProductsDeterminants, Matrix Inversion and Solutions to Systems of Linear EquationsDeterminant of a MatrixMatrix InversionSolution of Simultaneous Linear EquationsApplications: Circuit AnalysisHomogeneous Coordinates SystemRank, Nu

A parton shower based on factorization of the quantum density matrix

OpenAIRE

Nagy, Zoltan; Soper, Davison E.

2014-01-01

We present first results from a new parton shower event generator, D eductor . Anticipating a need for an improved treatment of parton color and spin, the structure of the generator is based on the quantum density matrix in color and spin space. So far, D eductor implements only a standard spin-averaged treatment of spin in parton splittings. Although D eductor implements an improved treatment of color, in this paper we present results in the standard leading color approximation so that we ca...

Gamow-Jordan vectors and non-reducible density operators from higher-order S-matrix poles

International Nuclear Information System (INIS)

Bohm, A.; Loewe, M.; Maxson, S.; Patuleanu, P.; Puentmann, C.; Gadella, M.

1997-01-01

In analogy to Gamow vectors that are obtained from first-order resonance poles of the S-matrix, one can also define higher-order Gamow vectors which are derived from higher-order poles of the S-matrix. An S-matrix pole of r-th order at z R =E R -iΓ/2 leads to r generalized eigenvectors of order k=0,1,hor-ellipsis,r-1, which are also Jordan vectors of degree (k+1) with generalized eigenvalue (E R -iΓ/2). The Gamow-Jordan vectors are elements of a generalized complex eigenvector expansion, whose form suggests the definition of a state operator (density matrix) for the microphysical decaying state of this higher-order pole. This microphysical state is a mixture of non-reducible components. In spite of the fact that the k-th order Gamow-Jordan vectors has the polynomial time-dependence which one always associates with higher-order poles, the microphysical state obeys a purely exponential decay law. copyright 1997 American Institute of Physics

Partial differential equation for the idempotent Dirac density matrix characterized solely by the exact non-relativistic ground-state electron density for spherical atomic ions

International Nuclear Information System (INIS)

March, N.H.

2009-08-01

In this Journal, March and Suhai have earlier set up a first-order Dirac idempotent density matrix theory for one- and two-level occupancy in which the only input required is the nonrelativistic ground-state electron density. Here, an analytic generalization is provided for the case of spherical electron densities for arbitrary level occupancy. Be-like atomic ions are referred to as an example, but 'almost spherical' molecules like SiH 4 and GeH 4 also become accessible. (author)

Geometrical separation method for lipoproteins using bioformulated-fiber matrix electrophoresis: size of high-density lipoprotein does not reflect its density.

Science.gov (United States)

Tabuchi, Mari; Seo, Makoto; Inoue, Takayuki; Ikeda, Takeshi; Kogure, Akinori; Inoue, Ikuo; Katayama, Shigehiro; Matsunaga, Toshiyuki; Hara, Akira; Komoda, Tsugikazu

2011-02-01

The increasing number of patients with metabolic syndrome is a critical global problem. In this study, we describe a novel geometrical electrophoretic separation method using a bioformulated-fiber matrix to analyze high-density lipoprotein (HDL) particles. HDL particles are generally considered to be a beneficial component of the cholesterol fraction. Conventional electrophoresis is widely used but is not necessarily suitable for analyzing HDL particles. Furthermore, a higher HDL density is generally believed to correlate with a smaller particle size. Here, we use a novel geometrical separation technique incorporating recently developed nanotechnology (Nata de Coco) to contradict this belief. A dyslipidemia patient given a 1-month treatment of fenofibrate showed an inverse relationship between HDL density and size. Direct microscopic observation and morphological observation of fractionated HDL particles confirmed a lack of relationship between particle density and size. This new technique may improve diagnostic accuracy and medical treatment for lipid related diseases.

The density matrix renormalization group method. Application to the EPP model of a cyclic polyene chain

International Nuclear Information System (INIS)

Fano, G.; Ortolani, F.; Ziosi, L.

1997-10-01

The density matrix renormalization group (DMRG) method introduced by White for the study of strongly interacting electron systems is reviewed; the method is variational and considers a system of localized electrons as the union of two adjacent fragments A,B. A density matrix ρ is introduced, whose eigenvectors corresponding to the largest eigenvalues are the most significant, the most probable states of A in the presence of B; these states are retained, while states corresponding to small eigenvalues of ρ are neglected. It is conjectured that the decreasing behaviour of the eigenvalues is gaussian. The DMRG method is tested on the Pariser-Parr-Pople Hamiltonian of a cyclic polyene (CH) N up to N = 34. A Hilbert space of dimension 5. x 10 18 is explored. The ground state energy is 10 -3 eV within the full Cl value in the case N = 18. The DMRG method compares favourably also with coupled cluster approximations. The unrestricted Hartree-Fock solution (which presents spin density waves) is briefly reviewed, and a comparison is made with the DMRG energy values. Finally, the spin-spin and density-density correlation functions are computed; the results suggest that the antiferromagnetic order of the exact solution does not extend up to large distances but exists locally. No charge density waves are present. (author)

Visualizing measurement for 3D smooth density distributions by means of linear programming

International Nuclear Information System (INIS)

Tayama, Norio; Yang, Xue-dong

1994-01-01

This paper is concerned with a theoretical possibility of a new visualizing measurement method based on an optimum 3D reconstruction from a few selected projections. A theory of optimum 3D reconstruction by a linear programming is discussed, utilizing a few projections for sampled 3D smooth-density-distribution model which satisfies the condition of the 3D sampling theorem. First by use of the sampling theorem, it is shown that we can set up simultaneous simple equations which corresponds to the case of the parallel beams. Then we solve the simultaneous simple equations by means of linear programming algorithm, and we can get an optimum 3D density distribution images with minimum error in the reconstruction. The results of computer simulation with the algorithm are presented. (author)

Reduced Order Extended Luenberger Observer Based Sensorless Vector Control Fed by Matrix Converter with Non-linearity Modeling

DEFF Research Database (Denmark)

Lee, Kyo-Beum; Blaabjerg, Frede

2004-01-01

This paper presents a new sensorless vector control system for high performance induction motor drives fed by a matrix converter with non-linearity compensation. The nonlinear voltage distortion that is caused by commutation delay and on-state voltage drop in switching device is corrected by a new...

vSmartMOM: A vector matrix operator method-based radiative transfer model linearized with respect to aerosol properties

International Nuclear Information System (INIS)

Sanghavi, Suniti; Davis, Anthony B.; Eldering, Annmarie

2014-01-01

In this paper, we build up on the scalar model smartMOM to arrive at a formalism for linearized vector radiative transfer based on the matrix operator method (vSmartMOM). Improvements have been made with respect to smartMOM in that a novel method of computing intensities for the exact viewing geometry (direct raytracing) without interpolation between quadrature points has been implemented. Also, the truncation method employed for dealing with highly peaked phase functions has been changed to a vector adaptation of Wiscombe's delta-m method. These changes enable speedier and more accurate radiative transfer computations by eliminating the need for a large number of quadrature points and coefficients for generalized spherical functions. We verify our forward model against the benchmarking results of Kokhanovsky et al. (2010) [22]. All non-zero Stokes vector elements are found to show agreement up to mostly the seventh significant digit for the Rayleigh atmosphere. Intensity computations for aerosol and cloud show an agreement of well below 0.03% and 0.05% at all viewing angles except around the solar zenith angle (60°), where most radiative models demonstrate larger variances due to the strongly forward-peaked phase function. We have for the first time linearized vector radiative transfer based on the matrix operator method with respect to aerosol optical and microphysical parameters. We demonstrate this linearization by computing Jacobian matrices for all Stokes vector elements for a multi-angular and multispectral measurement setup. We use these Jacobians to compare the aerosol information content of measurements using only the total intensity component against those using the idealized measurements of full Stokes vector [I,Q,U,V] as well as the more practical use of only [I,Q,U]. As expected, we find for the considered example that the accuracy of the retrieved parameters improves when the full Stokes vector is used. The information content for the full Stokes

Off-diagonal helicity density matrix elements for vector mesons produced at LEP

International Nuclear Information System (INIS)

Anselmino, M.; Bertini, M.; Quintairos, P.

1997-05-01

Final state q q-bar interactions may give origin to non zero values of the off-diagonal element ρ 1 of the helicity density matrix of vector mesons produced in e + e - annihilations, as confirmed by recent OPAL data on φ and D * 's. Predictions are given for ρ1,-1 of several mesons produced at large z and small PT, collinear with the parent jet; the values obtained for θ and D * are in agreement with data. (author)

Floating matrix tablets based on low density foam powder: effects of formulation and processing parameters on drug release.

Science.gov (United States)

Streubel, A; Siepmann, J; Bodmeier, R

2003-01-01

The aim of this study was to develop and physicochemically characterize single unit, floating controlled drug delivery systems consisting of (i). polypropylene foam powder, (ii). matrix-forming polymer(s), (iii). drug, and (iv). filler (optional). The highly porous foam powder provided low density and, thus, excellent in vitro floating behavior of the tablets. All foam powder-containing tablets remained floating for at least 8 h in 0.1 N HCl at 37 degrees C. Different types of matrix-forming polymers were studied: hydroxypropyl methylcellulose (HPMC), polyacrylates, sodium alginate, corn starch, carrageenan, gum guar and gum arabic. The tablets eroded upon contact with the release medium, and the relative importance of drug diffusion, polymer swelling and tablet erosion for the resulting release patterns varied significantly with the type of matrix former. The release rate could effectively be modified by varying the "matrix-forming polymer/foam powder" ratio, the initial drug loading, the tablet geometry (radius and height), the type of matrix-forming polymer, the use of polymer blends and the addition of water-soluble or water-insoluble fillers (such as lactose or microcrystalline cellulose). The floating behavior of the low density drug delivery systems could successfully be combined with accurate control of the drug release patterns.

Limit theorems for linear spectrum statistics of orthogonal polynomial ensembles and their applications in random matrix theory

Science.gov (United States)

Pan, Guangming; Wang, Shaochen; Zhou, Wang

2017-10-01

In this paper, we consider the asymptotic behavior of Xfn (n )≔∑i=1 nfn(xi ) , where xi,i =1 ,…,n form orthogonal polynomial ensembles and fn is a real-valued, bounded measurable function. Under the condition that Var Xfn (n )→∞ , the Berry-Esseen (BE) bound and Cramér type moderate deviation principle (MDP) for Xfn (n ) are obtained by using the method of cumulants. As two applications, we establish the BE bound and Cramér type MDP for linear spectrum statistics of Wigner matrix and sample covariance matrix in the complex cases. These results show that in the edge case (which means fn has a particular form f (x ) I (x ≥θn ) where θn is close to the right edge of equilibrium measure and f is a smooth function), Xfn (n ) behaves like the eigenvalues counting function of the corresponding Wigner matrix and sample covariance matrix, respectively.

Phase transition for a uniformly frustrated 19-vertex model by use of the density matrix renormalization group

International Nuclear Information System (INIS)

Honda, Yasushi; Horiguchi, Tsuyoshi

2001-01-01

We investigate a uniformly frustrated 19-vertex model with an anisotropy parameter η by use of the density matrix renormalization group for the transfer matrix for 0.6≤η≤1.3. The scaling dimension x is calculated from eigenvalues of the transfer matrix for several values η. The finite-size scaling analyses with a logarithmic correction are carried out in order to determine transition temperatures. It is found that there are two kinds of phase transitions, although there is a possibility of a single transition. This result is not compatible with the result for the uniformly frustrated XY model

An linear matrix inequality approach to global synchronisation of non-parameter perturbations of multi-delay Hopfield neural network

International Nuclear Information System (INIS)

Shao Hai-Jian; Cai Guo-Liang; Wang Hao-Xiang

2010-01-01

In this study, a successful linear matrix inequality approach is used to analyse a non-parameter perturbation of multi-delay Hopfield neural network by constructing an appropriate Lyapunov-Krasovskii functional. This paper presents the comprehensive discussion of the approach and also extensive applications

Linear algebra

CERN Document Server

Shilov, Georgi E

1977-01-01

Covers determinants, linear spaces, systems of linear equations, linear functions of a vector argument, coordinate transformations, the canonical form of the matrix of a linear operator, bilinear and quadratic forms, Euclidean spaces, unitary spaces, quadratic forms in Euclidean and unitary spaces, finite-dimensional space. Problems with hints and answers.

Density Transition Based Self-Focusing of cosh-Gaussian Laser Beam in Plasma with Linear Absorption

International Nuclear Information System (INIS)

Kant, Niti; Wani, Manzoor Ahmad

2015-01-01

Density transition based self-focusing of cosh-Gaussian laser beam in plasma with linear absorption has been studied. The field distribution in the plasma is expressed in terms of beam width parameter, decentered parameter, and linear absorption coefficient. The differential equation for the beam width parameter is solved by following Wentzel–Kramers–Brillouin (WKB) and paraxial approximation through parabolic wave equation approach. The behaviour of beam width parameter with dimensionless distance of propagation is studied at optimum values of plasma density, decentered parameter and with different absorption levels in the medium. The results reveal that these parameters can affect the self-focusing significantly. (paper)

A parton shower based on factorization of the quantum density matrix

International Nuclear Information System (INIS)

Nagy, Zoltan; Soper, Davison E.

2014-01-01

We present rst results from a new parton shower event generator, DEDUCTOR. Anticipating a need for an improved treatment of parton color and spin, the structure of the generator is based on the quantum density matrix in color and spin space. So far, DEDUCTOR implements only a standard spin-averaged treatment of spin in parton splittings. Although DEDUCTOR implements an improved treatment of color, in this paper we present results in the standard leading color approximation so that we can compare to the generator PYTHIA. The algorithms used incorporate a virtuality based shower ordering parameter and massive initial state bottom and charm quarks.

Multivariate Matrix-Exponential Distributions

DEFF Research Database (Denmark)

Bladt, Mogens; Nielsen, Bo Friis

2010-01-01

be written as linear combinations of the elements in the exponential of a matrix. For this reason we shall refer to multivariate distributions with rational Laplace transform as multivariate matrix-exponential distributions (MVME). The marginal distributions of an MVME are univariate matrix......-exponential distributions. We prove a characterization that states that a distribution is an MVME distribution if and only if all non-negative, non-null linear combinations of the coordinates have a univariate matrix-exponential distribution. This theorem is analog to a well-known characterization theorem...

Electrically tunable spin polarization in silicene: A multi-terminal spin density matrix approach

International Nuclear Information System (INIS)

Chen, Son-Hsien

2016-01-01

Recent realized silicene field-effect transistor yields promising electronic applications. Using a multi-terminal spin density matrix approach, this paper presents an analysis of the spin polarizations in a silicene structure of the spin field-effect transistor by considering the intertwined intrinsic and Rashba spin–orbit couplings, gate voltage, Zeeman splitting, as well as disorder. Coexistence of the stagger potential and intrinsic spin–orbit coupling results in spin precession, making any in-plane polarization directions reachable by the gate voltage; specifically, the intrinsic coupling allows one to electrically adjust the in-plane components of the polarizations, while the Rashba coupling to adjust the out-of-plan polarizations. Larger electrically tunable ranges of in-plan polarizations are found in oppositely gated silicene than in the uniformly gated silicene. Polarizations in different phases behave distinguishably in weak disorder regime, while independent of the phases, stronger disorder leads to a saturation value. - Highlights: • Density matrix with spin rotations enables multi-terminal arbitrary spin injections. • Gate-voltage tunable in-plane polarizations require intrinsic SO coupling. • Gate-voltage tunable out-of-plane polarizations require Rashba SO coupling. • Oppositely gated silicene yields a large tunable range of in-plan polarizations. • Polarizations in different phases behave distinguishably only in weak disorder.

Development of a poly(dimethylacrylamide) based matrix material for solid phase high density peptide array synthesis employing a laser based material transfer

International Nuclear Information System (INIS)

Ridder, Barbara; Foertsch, Tobias C.; Welle, Alexander; Mattes, Daniela S.; Bojnicic-Kninski, Clemens M. von; Loeffler, Felix F.; Nesterov-Mueller, Alexander; Meier, Michael A.R.; Breitling, Frank

2016-01-01

Highlights: • New matrix material for peptide array synthesis from a ‘solid solvent’. • Resolution was increased with possible spot densities of up to 20.000 spots per cm"2. • The coupling depth and the effectiveness of washing steps analyzed by ToF-SIMS. • Adaptations and custom changes of the matrix material are possible. - Abstract: Poly(dimethylacrylamide) (PDMA) based matrix materials were developed for laser-based in situ solid phase peptide synthesis to produce high density arrays. In this specific array synthesis approach, amino acid derivatives are embedded into a matrix material, serving as a “solid” solvent material at room temperature. Then, a laser pulse transfers this mixture to the target position on a synthesis slide, where the peptide array is synthesized. Upon heating above the glass transition temperature of the matrix material, it softens, allowing diffusion of the amino acid derivatives to the synthesis surface and serving as a solvent for peptide bond formation. Here, we synthesized PDMA six-arm star polymers, offering the desired matrix material properties, using atom transfer radical polymerization. With the synthesized polymers as matrix material, we structured and synthesized arrays with combinatorial laser transfer. With densities of up to 20,000 peptide spots per cm"2, the resolution could be increased compared to the commercially available standard matrix material. Time-of-Flight Secondary Ion Mass Spectrometry experiments revealed the penetration behavior of an amino acid derivative into the prepared acceptor synthesis surface and the effectiveness of the washing protocols.

Development of a poly(dimethylacrylamide) based matrix material for solid phase high density peptide array synthesis employing a laser based material transfer

Energy Technology Data Exchange (ETDEWEB)

Ridder, Barbara [Institute of Microstructure Technology (IMT), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany); Institute of Organic Chemistry (IOC), Karlsruhe Institute of Technology (KIT), Fritz-Haber-Weg 6, 76131 Karlsruhe (Germany); Foertsch, Tobias C. [Institute of Microstructure Technology (IMT), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany); Welle, Alexander [Karlsruhe Nano Micro Facility (KNMF), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany); Mattes, Daniela S. [Institute of Microstructure Technology (IMT), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany); Institute of Organic Chemistry (IOC), Karlsruhe Institute of Technology (KIT), Fritz-Haber-Weg 6, 76131 Karlsruhe (Germany); Bojnicic-Kninski, Clemens M. von; Loeffler, Felix F.; Nesterov-Mueller, Alexander [Institute of Microstructure Technology (IMT), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany); Meier, Michael A.R., E-mail: m.a.r.meier@kit.edu [Institute of Organic Chemistry (IOC), Karlsruhe Institute of Technology (KIT), Fritz-Haber-Weg 6, 76131 Karlsruhe (Germany); Breitling, Frank, E-mail: frank.breitling@kit.edu [Institute of Microstructure Technology (IMT), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany)

2016-12-15

Highlights: • New matrix material for peptide array synthesis from a ‘solid solvent’. • Resolution was increased with possible spot densities of up to 20.000 spots per cm{sup 2}. • The coupling depth and the effectiveness of washing steps analyzed by ToF-SIMS. • Adaptations and custom changes of the matrix material are possible. - Abstract: Poly(dimethylacrylamide) (PDMA) based matrix materials were developed for laser-based in situ solid phase peptide synthesis to produce high density arrays. In this specific array synthesis approach, amino acid derivatives are embedded into a matrix material, serving as a “solid” solvent material at room temperature. Then, a laser pulse transfers this mixture to the target position on a synthesis slide, where the peptide array is synthesized. Upon heating above the glass transition temperature of the matrix material, it softens, allowing diffusion of the amino acid derivatives to the synthesis surface and serving as a solvent for peptide bond formation. Here, we synthesized PDMA six-arm star polymers, offering the desired matrix material properties, using atom transfer radical polymerization. With the synthesized polymers as matrix material, we structured and synthesized arrays with combinatorial laser transfer. With densities of up to 20,000 peptide spots per cm{sup 2}, the resolution could be increased compared to the commercially available standard matrix material. Time-of-Flight Secondary Ion Mass Spectrometry experiments revealed the penetration behavior of an amino acid derivative into the prepared acceptor synthesis surface and the effectiveness of the washing protocols.

Charge-constrained auxiliary-density-matrix methods for the Hartree–Fock exchange contribution

DEFF Research Database (Denmark)

Merlot, Patrick; Izsak, Robert; Borgoo, Alex

2014-01-01

Three new variants of the auxiliary-density-matrix method (ADMM) of Guidon, Hutter, and VandeVondele [J. Chem. Theory Comput. 6, 2348 (2010)] are presented with the common feature thatthey have a simplified constraint compared with the full orthonormality requirement of the earlier ADMM1 method. ....... All ADMM variants are tested for accuracy and performance in all-electron B3LYP calculations with several commonly used basis sets. The effect of the choice of the exchange functional for the ADMM exchange–correction term is also investigated....

Technique of Critical Current Density Measurement of Bulk Superconductor with Linear Extrapolation Method

International Nuclear Information System (INIS)

Adi, Wisnu Ari; Sukirman, Engkir; Winatapura, Didin S.

2000-01-01

Technique of critical current density measurement (Jc) of HTc bulk ceramic superconductor has been performed by using linear extrapolation with four-point probes method. The measurement of critical current density HTc bulk ceramic superconductor usually causes damage in contact resistance. In order to decrease this damage factor, we introduce extrapolation method. The extrapolating data show that the critical current density Jc for YBCO (123) and BSCCO (2212) at 77 K are 10,85(6) Amp.cm - 2 and 14,46(6) Amp.cm - 2, respectively. This technique is easier, simpler, and the use of the current flow is low, so it will not damage the contact resistance of the sample. We expect that the method can give a better solution for bulk superconductor application. Key words. : superconductor, critical temperature, and critical current density

H{sub 2}/H{infinity} control of flexible structures through linear matrix inequalities with pole placement

Energy Technology Data Exchange (ETDEWEB)

Lopes, Jean C. [PETROBRAS S.A., Rio de Janeiro, RJ (Brazil)

2009-07-01

The objective of this work is to apply the H2/H{infinity} control technique using linear matrix inequalities and pole placement constraints to the flexible structures control problem. The H2/H{infinity}control is a technique to design a controller with mixed features of the H2 and H{infinity} control formulations, such as, optimal dynamical performance and robust performance. The Linear Matrix Inequalities allow formulating the problem as a convex optimization problem, and additional constraints can be included such as the pole placement. The pole placement requirement comes from the necessity of adjusting the transient response of the plant and ensuring a specific behavior in terms of speed and damping responses. The mathematical model used for this study is related to a flexible beam, with an applied disturbance and an actuator in different positions. The state-space matrices of the structure were obtained using the finite element method with the Euler-Bernoulli formulation of beams. The results showed that the pole placement constraints can improve the performance of the controller H2/H{infinity}. The Matlab was used for the computational implementation. (author)

Nutrient density score of typical Indonesian foods and dietary formulation using linear programming.

Science.gov (United States)

Jati, Ignasius Radix A P; Vadivel, Vellingiri; Nöhr, Donatus; Biesalski, Hans Konrad

2012-12-01

The present research aimed to analyse the nutrient density (ND), nutrient adequacy score (NAS) and energy density (ED) of Indonesian foods and to formulate a balanced diet using linear programming. Data on typical Indonesian diets were obtained from the Indonesian Socio-Economic Survey 2008. ND was investigated for 122 Indonesian foods. NAS was calculated for single nutrients such as Fe, Zn and vitamin A. Correlation analysis was performed between ND and ED, as well as between monthly expenditure class and food consumption pattern in Indonesia. Linear programming calculations were performed using the software POM-QM for Windows version 3. Republic of Indonesia, 2008. Public households (n 68 800). Vegetables had the highest ND of the food groups, followed by animal-based foods, fruits and staple foods. Based on NAS, the top ten food items for each food group were identified. Most of the staple foods had high ED and contributed towards daily energy fulfillment, followed by animal-based foods, vegetables and fruits. Commodities with high ND tended to have low ED. Linear programming could be used to formulate a balanced diet. In contrast to staple foods, purchases of fruit, vegetables and animal-based foods increased with the rise of monthly expenditure. People should select food items based on ND and NAS to alleviate micronutrient deficiencies in Indonesia. Dietary formulation calculated using linear programming to achieve RDA levels for micronutrients could be recommended for different age groups of the Indonesian population.

Linear and nonlinear analysis of density wave instability phenomena

International Nuclear Information System (INIS)

Ambrosini, Walter

1999-01-01

In this paper the mechanism of density-wave oscillations in a boiling channel with uniform and constant heat flux is analysed by linear and nonlinear analytical tools. A model developed on the basis of a semi-implicit numerical discretization of governing partial differential equations is used to provide information on the transient distribution of relevant variables along the channel during instabilities. Furthermore, a lumped parameter model and a distributed parameter model developed in previous activities are also adopted for independent confirmation of the observed trends. The obtained results are finally put in relation with the picture of the phenomenon proposed in classical descriptions. (author)

A New Method for Simulating Power Flow Density Focused by a Silicon Lens Antenna Irradiated with Linearly Polarized THz Wave

Directory of Open Access Journals (Sweden)

Catur Apriono

2015-08-01

Full Text Available A terahertz system uses dielectric lens antennas for focusing and collimating beams of terahertz wave radiation. Linearly polarized terahertz wave radiation has been widely applied in the terahertz system. Therefore, an accurate method for analyzing the power flow density in the dielectric lens antenna irradiated with the linearly polarized terahertz wave radiation is important to design the terahertz systems. In optics, ray-tracing method has been used to calculate the power flow density by a number density of rays. In this study, we propose a method of ray-tracing combined with Fresnel’s transmission, including transmittance and polarization of the terahertz wave radiation to calculate power flow density in a Silicon lens antenna. We compare power flow density calculated by the proposed method with the regular ray-tracing method. When the Silicon lens antenna is irradiated with linearly polarized terahertz wave radiation, the proposed method calculates the power flow density more accurately than the regular ray-tracing.

Perturbation theory corrections to the two-particle reduced density matrix variational method.

Science.gov (United States)

Juhasz, Tamas; Mazziotti, David A

2004-07-15

In the variational 2-particle-reduced-density-matrix (2-RDM) method, the ground-state energy is minimized with respect to the 2-particle reduced density matrix, constrained by N-representability conditions. Consider the N-electron Hamiltonian H(lambda) as a function of the parameter lambda where we recover the Fock Hamiltonian at lambda=0 and we recover the fully correlated Hamiltonian at lambda=1. We explore using the accuracy of perturbation theory at small lambda to correct the 2-RDM variational energies at lambda=1 where the Hamiltonian represents correlated atoms and molecules. A key assumption in the correction is that the 2-RDM method will capture a fairly constant percentage of the correlation energy for lambda in (0,1] because the nonperturbative 2-RDM approach depends more significantly upon the nature rather than the strength of the two-body Hamiltonian interaction. For a variety of molecules we observe that this correction improves the 2-RDM energies in the equilibrium bonding region, while the 2-RDM energies at stretched or nearly dissociated geometries, already highly accurate, are not significantly changed. At equilibrium geometries the corrected 2-RDM energies are similar in accuracy to those from coupled-cluster singles and doubles (CCSD), but at nonequilibrium geometries the 2-RDM energies are often dramatically more accurate as shown in the bond stretching and dissociation data for water and nitrogen. (c) 2004 American Institute of Physics.

Matrix density alters zyxin phosphorylation, which limits peripheral process formation and extension in endothelial cells invading 3D collagen matrices.

Science.gov (United States)

Abbey, Colette A; Bayless, Kayla J

2014-09-01

This study was designed to determine the optimal conditions required for known pro-angiogenic stimuli to elicit successful endothelial sprouting responses. We used an established, quantifiable model of endothelial cell (EC) sprout initiation where ECs were tested for invasion in low (1 mg/mL) and high density (5 mg/mL) 3D collagen matrices. Sphingosine 1-phosphate (S1P) alone, or S1P combined with stromal derived factor-1α (SDF) and phorbol ester (TPA), elicited robust sprouting responses. The ability of these factors to stimulate sprouting was more effective in higher density collagen matrices. S1P stimulation resulted in a significant increase in invasion distance, and with the exception of treatment groups containing phorbol ester, invasion distance was longer in 1mg/mL compared to 5mg/mL collagen matrices. Closer examination of cell morphology revealed that increasing matrix density and supplementing with SDF and TPA enhanced the formation of multicellular structures more closely resembling capillaries. TPA enhanced the frequency and size of lumen formation and correlated with a robust increase in phosphorylation of p42/p44 Erk kinase, while S1P and SDF did not. Also, a higher number of significantly longer extended processes formed in 5mg/mL compared to 1mg/mL collagen matrices. Because collagen matrices at higher density have been reported to be stiffer, we tested for changes in the mechanosensitive protein, zyxin. Interestingly, zyxin phosphorylation levels inversely correlated with matrix density, while levels of total zyxin did not change significantly. Immunofluorescence and localization studies revealed that total zyxin was distributed evenly throughout invading structures, while phosphorylated zyxin was slightly more intense in extended peripheral processes. Silencing zyxin expression increased extended process length and number of processes, while increasing zyxin levels decreased extended process length. Altogether these data indicate that ECs

Matrix effect study in the determination of linear alkylbenzene sulfonates in sewage sludge samples.

Science.gov (United States)

Cantarero, Samuel; Zafra-Gómez, Alberto; Ballesteros, Oscar; Navalón, Alberto; Vílchez, José L; Verge, Coral; De Ferrer, Juan A

2011-04-01

We propose a study of the matrix effect in the determination of linear alkylbenzene sulfonates (LAS) in sewage sludge samples. First, a rapid, selective and sensitive method is proposed. The method involves two stages: the extraction of the compound from the samples and analysis by liquid chromatography with fluorescence detection (LC-FLD). Three different techniques of extraction (microwave-assisted extraction, Soxhlet, and ultrasounds) were compared, and microwave-assisted extraction was selected as the best suited for our purpose. Microwave-assisted extraction allows reducing the extraction time (25 min compared with 12 h for conventional Soxhlet extraction) and solvent waste (25 ml of methanol compared with 200 ml for Soxhlet or more than 50 ml for the ultrasonic procedure). Absence of matrix effect was evaluated with two standards (2ØC(8:0) and 2ØC(16:0) ) that are not commercial; therefore, neither of them was detected in sewage sludge samples and they showed similar environmental behavior (adsorption and precipitation) to LAS (C(11:0) -C(13.0) ), which allow us to evaluate the matrix effect. Validation was carried out by a recovery assay, and the method was applied to samples from different sources; therefore, they had different compositions. Copyright © 2011 SETAC.

Communication: Symmetrical quasi-classical analysis of linear optical spectroscopy

Science.gov (United States)

Provazza, Justin; Coker, David F.

2018-05-01

The symmetrical quasi-classical approach for propagation of a many degree of freedom density matrix is explored in the context of computing linear spectra. Calculations on a simple two state model for which exact results are available suggest that the approach gives a qualitative description of peak positions, relative amplitudes, and line broadening. Short time details in the computed dipole autocorrelation function result in exaggerated tails in the spectrum.

Characterization of high density SiPM non-linearity and energy resolution for prompt gamma imaging applications

Science.gov (United States)

Regazzoni, V.; Acerbi, F.; Cozzi, G.; Ferri, A.; Fiorini, C.; Paternoster, G.; Piemonte, C.; Rucatti, D.; Zappalà, G.; Zorzi, N.; Gola, A.

2017-07-01

Fondazione Bruno Kessler (FBK) (Trento, Italy) has recently introduced High Density (HD) and Ultra High-Density (UHD) SiPMs, featuring very small micro-cell pitch. The high cell density is a very important factor to improve the linearity of the SiPM in high-dynamic-range applications, such as the scintillation light readout in high-energy gamma-ray spectroscopy and in prompt gamma imaging for proton therapy. The energy resolution at high energies is a trade-off between the excess noise factor caused by the non-linearity of the SiPM and the photon detection efficiency of the detector. To study these effects, we developed a new setup that simulates the LYSO light emission in response to gamma photons up to 30 MeV, using a pulsed light source. We measured the non-linearity and energy resolution vs. energy of the FBK RGB-HD e RGB-UHD SiPM technologies. We considered five different cell sizes, ranging from 10 μm up to 25 μm. With the UHD technology we were able to observe a remarkable reduction of the SiPM non-linearity, less than 5% at 5 MeV with 10 μm cells, which should be compared to a non-linearity of 50% with 25 μm-cell HD-SiPMs. With the same setup, we also measured the different components of the energy resolution (intrinsic, statistical, detector and electronic noise) vs. cell size, over-voltage and energy and we separated the different sources of excess noise factor.

Landscape attributes as drivers of the geographical variation in density of Sapajus nigritus Kerr, 1792, a primate endemic to the Atlantic Forest

Science.gov (United States)

Hendges, Carla D.; Melo, Geruza L.; Gonçalves, Alberto S.; Cerezer, Felipe O.; Cáceres, Nilton C.

2017-10-01

Neotropical primates are among the most well studied forest mammals concerning their population densities. However, few studies have evaluated the factors that influence the spatial variation in the population density of primates, which limits the possibility of inferences towards this animal group, especially at the landscape-level. Here, we compiled density data of Sapajus nigritus from 21 forest patches of the Brazilian Atlantic Forest. We tested the effects of climatic variables (temperature, precipitation), landscape attributes (number of patches, mean inter-patch isolation distance, matrix modification index) and patch size on the population density using linear models and the Akaike information criterion. Our findings showed that the density of S. nigritus is influenced by landscape attributes, particularly by fragmentation and matrix modification. Overall, moderately fragmented landscapes and those surrounded by matrices with intermediate indexes of temporal modification (i.e., crop plantations, forestry) are related to high densities of this species. These results support the assumptions that ecologically flexible species respond positively to forest fragmentation. However, the non-linear relationship between S. nigritus density and number of patches suggests that even the species that are most tolerant to forest cover changes seem to respond positively only at an intermediate level of habitat fragmentation, being dependent of both a moderate degree of forest cover and a high quality matrix. The results we found here can be a common response to fragmentation for those forest dweller species that are able to use the matrix as complementary foraging sites.

Quantum density fluctuations in liquid neon from linearized path-integral calculations

International Nuclear Information System (INIS)

Poulsen, Jens Aage; Scheers, Johan; Nyman, Gunnar; Rossky, Peter J.

2007-01-01

The Feynman-Kleinert linearized path-integral [J. A. Poulsen et al., J. Chem. Phys. 119, 12179 (2003)] representation of quantum correlation functions is applied to compute the spectrum of density fluctuations for liquid neon at T=27.6 K, p=1.4 bar, and Q vector 1.55 Aa -1 . The calculated spectrum as well as the kinetic energy of the liquid are in excellent agreement with the experiment of Cunsolo et al. [Phys. Rev. B 67, 024507 (2003)

2D and 3D Matrices to Study Linear Invadosome Formation and Activity.

Science.gov (United States)

Di Martino, Julie; Henriet, Elodie; Ezzoukhry, Zakaria; Mondal, Chandrani; Bravo-Cordero, Jose Javier; Moreau, Violaine; Saltel, Frederic

2017-06-02

Cell adhesion, migration, and invasion are involved in many physiological and pathological processes. For example, during metastasis formation, tumor cells have to cross anatomical barriers to invade and migrate through the surrounding tissue in order to reach blood or lymphatic vessels. This requires the interaction between cells and the extracellular matrix (ECM). At the cellular level, many cells, including the majority of cancer cells, are able to form invadosomes, which are F-actin-based structures capable of degrading ECM. Invadosomes are protrusive actin structures that recruit and activate matrix metalloproteinases (MMPs). The molecular composition, density, organization, and stiffness of the ECM are crucial in regulating invadosome formation and activation. In vitro, a gelatin assay is the standard assay used to observe and quantify invadosome degradation activity. However, gelatin, which is denatured collagen I, is not a physiological matrix element. A novel assay using type I collagen fibrils was developed and used to demonstrate that this physiological matrix is a potent inducer of invadosomes. Invadosomes that form along the collagen fibrils are known as linear invadosomes due to their linear organization on the fibers. Moreover, molecular analysis of linear invadosomes showed that the discoidin domain receptor 1 (DDR1) is the receptor involved in their formation. These data clearly demonstrate the importance of using a physiologically relevant matrix in order to understand the complex interactions between cells and the ECM.

High-resolution mapping of linear antibody epitopes using ultrahigh-density peptide microarrays

DEFF Research Database (Denmark)

Buus, Søren; Rockberg, Johan; Forsström, Björn

2012-01-01

Antibodies empower numerous important scientific, clinical, diagnostic, and industrial applications. Ideally, the epitope(s) targeted by an antibody should be identified and characterized, thereby establishing antibody reactivity, highlighting possible cross-reactivities, and perhaps even warning...... against unwanted (e.g. autoimmune) reactivities. Antibodies target proteins as either conformational or linear epitopes. The latter are typically probed with peptides, but the cost of peptide screening programs tends to prohibit comprehensive specificity analysis. To perform high-throughput, high......-resolution mapping of linear antibody epitopes, we have used ultrahigh-density peptide microarrays generating several hundred thousand different peptides per array. Using exhaustive length and substitution analysis, we have successfully examined the specificity of a panel of polyclonal antibodies raised against...

Solvent effects in ionic liquids: empirical linear energy-density relationships.

Science.gov (United States)

Cerda-Monje, A; Aizman, A; Tapia, R A; Chiappe, C; Contreras, R

2012-07-28

Multiparameter linear energy-density relationships to model solvent effects in room temperature ionic liquids (RTILs) are introduced and tested. The model incorporates two solvent dependent and two specific solute-solvent parameters represented by a set of electronic indexes derived from the conceptual density functional theory. The specific solute-solvent interactions are described in terms of the electronic chemical potential for proton migration between the anion or cation and the transition state structure of a specific reaction. These indexes provide a quantitative estimation of the hydrogen bond (HB) acceptor basicity and the hydrogen bond donor acidity of the ionic solvent, respectively. A sound quantitative scale of HB strength is thereby obtained. The solvent dependent contributions are described by the global electrophilicity of the cation and nucleophilicity of the anion forming the ionic liquid. The model is illustrated for the kinetics of cycloaddition of cyclopentadiene towards acrolein. In general, cation HB acidity outweighs the remaining parameters for this reaction.

Effect of organoclay on morphology and properties of linear low density polyethylene and Vietnamese cassava starch biobased blend.

Science.gov (United States)

Nguyen, D M; Vu, T T; Grillet, Anne-Cécile; Ha Thuc, H; Ha Thuc, C N

2016-01-20

Linear low density polyethylene (LLDPE)/thermal plastic starch (TPS) blend was studied to prepare the biobased nanocomposite material using organoclay nanofil15 (N15) modified by alkilammonium as the reinforced phase. The LLDPE/TPS blend and its nanocomposites were elaborated by melt mixing method at 160 °C for 7 min. And the compounded sample was filmed by blowing method at three different zones of temperature profile which are 160-170-165 °C. The good dispersion of clay in the polymer blend matrix is showed by X-ray diffraction (XRD) and transmission electronic microscopy (TEM), and a semi-exfoliated structure was obtained. The thermal and mechanical properties of materials are enhanced when N15 is added to the mixture. The effect of N15 on morphology and particles size of TPS phase is also investigated. The biodegradation test shows that more than 60% in weight of LLDPE/TPS film is degraded into CO2, H2O, methane and biomass after 5 months in compost soil. Copyright © 2015 Elsevier Ltd. All rights reserved.

Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals

Energy Technology Data Exchange (ETDEWEB)

Zuehlsdorff, T. J., E-mail: tjz21@cam.ac.uk; Payne, M. C. [Cavendish Laboratory, J. J. Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Hine, N. D. M. [Department of Physics, University of Warwick, Coventry CV4 7AL (United Kingdom); Haynes, P. D. [Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Department of Physics, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom)

2015-11-28

We present a solution of the full time-dependent density-functional theory (TDDFT) eigenvalue equation in the linear response formalism exhibiting a linear-scaling computational complexity with system size, without relying on the simplifying Tamm-Dancoff approximation (TDA). The implementation relies on representing the occupied and unoccupied subspaces with two different sets of in situ optimised localised functions, yielding a very compact and efficient representation of the transition density matrix of the excitation with the accuracy associated with a systematic basis set. The TDDFT eigenvalue equation is solved using a preconditioned conjugate gradient algorithm that is very memory-efficient. The algorithm is validated on a small test molecule and a good agreement with results obtained from standard quantum chemistry packages is found, with the preconditioner yielding a significant improvement in convergence rates. The method developed in this work is then used to reproduce experimental results of the absorption spectrum of bacteriochlorophyll in an organic solvent, where it is demonstrated that the TDA fails to reproduce the main features of the low energy spectrum, while the full TDDFT equation yields results in good qualitative agreement with experimental data. Furthermore, the need for explicitly including parts of the solvent into the TDDFT calculations is highlighted, making the treatment of large system sizes necessary that are well within reach of the capabilities of the algorithm introduced here. Finally, the linear-scaling properties of the algorithm are demonstrated by computing the lowest excitation energy of bacteriochlorophyll in solution. The largest systems considered in this work are of the same order of magnitude as a variety of widely studied pigment-protein complexes, opening up the possibility of studying their properties without having to resort to any semiclassical approximations to parts of the protein environment.

Wavelet-based linear-response time-dependent density-functional theory

International Nuclear Information System (INIS)

Natarajan, Bhaarathi; Genovese, Luigi; Casida, Mark E.; Deutsch, Thierry; Burchak, Olga N.

2012-01-01

Highlights: ► We has been implemented LR-TD-DFT in the pseudopotential wavelet-based program. ► We have compared the results against all-electron Gaussian-type program. ► Orbital energies converges significantly faster for BigDFT than for DEMON2K. ► We report the X-ray crystal structure of the small organic molecule flugi6. ► Measured and calculated absorption spectrum of flugi6 is also reported. - Abstract: Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BIGDFT and results are compared against those obtained with the all-electron Gaussian-type orbital program DEMON2K for the calculation of electronic absorption spectra of N 2 using the TD local density approximation (LDA). The two programs give comparable excitation energies and absorption spectra once suitably extensive basis sets are used. Convergence of LDA density orbitals and orbital energies to the basis-set limit is significantly faster for BIGDFT than for DEMON2K. However the number of virtual orbitals used in TD-DFT calculations is a parameter in BIGDFT, while all virtual orbitals are included in TD-DFT calculations in DEMON2K. As a reality check, we report the X-ray crystal structure and the measured and calculated absorption spectrum (excitation energies and oscillator strengths) of the small organic molecule N-cyclohexyl-2-(4-methoxyphenyl)imidazo[1, 2-a]pyridin-3-amine.

Applications of density matrix in the fractional quantum mechanics: Thomas-Fermi model and Hohenberg-Kohn theorems revisited

International Nuclear Information System (INIS)

Dong, Jianping

2011-01-01

The many-body space fractional quantum system is studied using the density matrix method. We give the new results of the Thomas-Fermi model, obtain the quantum pressure of the free electron gas. We also show the validity of the Hohenberg-Kohn theorems in the space fractional quantum mechanics and generalize the density functional theory to the fractional quantum mechanics. -- Highlights: → Thomas-Fermi model under the framework of fractional quantum mechanics is studied. → We show the validity of the HK theorems in the space fractional quantum mechanics. → The density functional theory is generalized to the fractional quantum mechanics.

Self-consistent RPA and the time-dependent density matrix approach

Energy Technology Data Exchange (ETDEWEB)

Schuck, P. [Institut de Physique Nucleaire, Orsay (France); CNRS et Universite Joseph Fourier, Laboratoire de Physique et Modelisation des Milieux Condenses, Grenoble (France); Tohyama, M. [Kyorin University School of Medicine, Mitaka, Tokyo (Japan)

2016-10-15

The time-dependent density matrix (TDDM) or BBGKY (Bogoliubov, Born, Green, Kirkwood, Yvon) approach is decoupled and closed at the three-body level in finding a natural representation of the latter in terms of a quadratic form of two-body correlation functions. In the small amplitude limit an extended RPA coupled to an also extended second RPA is obtained. Since including two-body correlations means that the ground state cannot be a Hartree-Fock state, naturally the corresponding RPA is upgraded to Self-Consistent RPA (SCRPA) which was introduced independently earlier and which is built on a correlated ground state. SCRPA conserves all the properties of standard RPA. Applications to the exactly solvable Lipkin and the 1D Hubbard models show good performances of SCRPA and TDDM. (orig.)

Matrices and linear transformations

CERN Document Server

Cullen, Charles G

1990-01-01

""Comprehensive . . . an excellent introduction to the subject."" - Electronic Engineer's Design Magazine.This introductory textbook, aimed at sophomore- and junior-level undergraduates in mathematics, engineering, and the physical sciences, offers a smooth, in-depth treatment of linear algebra and matrix theory. The major objects of study are matrices over an arbitrary field. Contents include Matrices and Linear Systems; Vector Spaces; Determinants; Linear Transformations; Similarity: Part I and Part II; Polynomials and Polynomial Matrices; Matrix Analysis; and Numerical Methods. The first

Factorizable S-matrix for SO(D)/SO(2) circle times SO(D - 2) non-linear σ models with fermions

International Nuclear Information System (INIS)

Abdalla, E.; Lima-Santos, A.

1988-01-01

The authors compute the exact S matrix for the non-linear sigma model with symmetry SO(D)/SO(2) circle times SO(D-2) coupled to fermions in a minimal or supersymmetric way. The model has some relevance in string theory with non-zero external curvature

Spin Density Matrix Elements in exclusive production of ω mesons at Hermes

Directory of Open Access Journals (Sweden)

Marianski B.

2014-03-01

Full Text Available Spin density matrix elements have been determined for exclusive ω meson production on hydrogen and deuterium targets, in the kinematic region of 1.0 < Q2 < 10.0 GeV2, 3.0 < W < 6.3 GeV and –t' < 0.2 GeV2. The data, from which SDMEs are determined, were accumulated with the HERMES forward spectrometer during the running period of 1996 to 2007 using the 27.6 GeV electron or positron beam of HERA. A sizable contribution of unnatural parity exchange amplitudes is found for exclusive ω meson production.

Density matrix of strongly coupled quantum dot - microcavity system

International Nuclear Information System (INIS)

Nguyen Van Hop

2009-01-01

Any two-level quantum system can be used as a quantum bit (qubit) - the basic element of all devices and systems for quantum information and quantum computation. Recently it was proposed to study the strongly coupled system consisting of a two-level quantum dot and a monoenergetic photon gas in a microcavity-the strongly coupled quantum dot-microcavity (QD-MC) system for short, with the Jaynes-Cumming total Hamiltonian, for the application in the quantum information processing. Different approximations were applied in the theoretical study of this system. In this work, on the basis of the exact solution of the Schrodinger equation for this system without dissipation we derive the exact formulae for its density matrix. The realization of a qubit in this system is discussed. The solution of the system of rate equation for the strongly coupled QD-MC system in the presence of the interaction with the environment was also established in the first order approximation with respect to this interaction.

Bone Mineral 31P and Matrix-Bound Water Densities Measured by Solid-State 1H and 31P MRI

Science.gov (United States)

Seifert, Alan C.; Li, Cheng; Rajapakse, Chamith S.; Bashoor- Zadeh, Mahdieh; Bhagat, Yusuf A.; Wright, Alexander C.; Zemel, Babette S.; Zavaliangos, Antonios; Wehrli, Felix W.

2014-01-01

Bone is a composite material consisting of mineral and hydrated collagen fractions. MRI of bone is challenging due to extremely short transverse relaxation times, but solid-state imaging sequences exist that can acquire the short-lived signal from bone tissue. Previous work to quantify bone density via MRI used powerful experimental scanners. This work seeks to establish the feasibility of MRI-based measurement on clinical scanners of bone mineral and collagen-bound water densities, the latter as a surrogate of matrix density, and to examine the associations of these parameters with porosity and donors’ age. Mineral and matrix-bound water images of reference phantoms and cortical bone from 16 human donors, ages 27-97 years, were acquired by zero-echo-time 31P and 1H MRI on whole body 7T and 3T scanners, respectively. Images were corrected for relaxation and RF inhomogeneity to obtain density maps. Cortical porosity was measured by micro-CT, and apparent mineral density by pQCT. MRI-derived densities were compared to x-ray-based measurements by least-squares regression. Mean bone mineral 31P density was 6.74±1.22 mol/L (corresponding to 1129±204 mg/cc mineral), and mean bound water 1H density was 31.3±4.2 mol/L (corresponding to 28.3±3.7 %v/v). Both 31P and bound water (BW) densities were correlated negatively with porosity (31P: R2 = 0.32, p bone mineralization ratio (expressed here as the ratio of 31P density to bound water density), which is proportional to true bone mineralization, was found to be uncorrelated with porosity, age, or pQCT density. This work establishes the feasibility of image-based quantification of bone mineral and bound water densities using clinical hardware. PMID:24846186

Calculations with off-shell matrix elements, TMD parton densities and TMD parton showers

Energy Technology Data Exchange (ETDEWEB)

Bury, Marcin; Hameren, Andreas van; Kutak, Krzysztof; Sapeta, Sebastian [Polish Academy of Sciences, Institute of Nuclear Physics, Cracow (Poland); Jung, Hannes [Polish Academy of Sciences, Institute of Nuclear Physics, Cracow (Poland); DESY, Hamburg (Germany); Serino, Mirko [Polish Academy of Sciences, Institute of Nuclear Physics, Cracow (Poland); Ben Gurion University of the Negev, Department of Physics, Beersheba (Israel)

2018-02-15

A new calculation using off-shell matrix elements with TMD parton densities supplemented with a newly developed initial state TMD parton shower is described. The calculation is based on the KaTie package for an automated calculation of the partonic process in high-energy factorization, making use of TMD parton densities implemented in TMDlib. The partonic events are stored in an LHE file, similar to the conventional LHE files, but now containing the transverse momenta of the initial partons. The LHE files are read in by the Cascade package for the full TMD parton shower, final state shower and hadronization from Pythia where events in HEPMC format are produced. We have determined a full set of TMD parton densities and developed an initial state TMD parton shower, including all flavors following the TMD distribution. As an example of application we have calculated the azimuthal de-correlation of high p{sub t} dijets as measured at the LHC and found very good agreement with the measurement when including initial state TMD parton showers together with conventional final state parton showers and hadronization. (orig.)

The oscillatory behavior of heated channels: an analysis of the density effect. Part I. The mechanism (non linear analysis). Part II. The oscillations thresholds (linearized analysis)

International Nuclear Information System (INIS)

Boure, J.

1967-01-01

The problem of the oscillatory behavior of heated channels is presented in terms of delay-times and a density effect model is proposed to explain the behavior. The density effect is the consequence of the physical relationship between enthalpy and density of the fluid. In the first part non-linear equations are derived from the model in a dimensionless form. A description of the mechanism of oscillations is given, based on the analysis of the equations. An inventory of the governing parameters is established. At this point of the study, some facts in agreement with the experiments can be pointed out. In the second part the start of the oscillatory behavior of heated channels is studied in terms of the density effect. The threshold equations are derived, after linearization of the equations obtained in Part I. They can be solved rigorously by numerical methods to yield: -1) a relation between the describing parameters at the onset of oscillations, and -2) the frequency of the oscillations. By comparing the results predicted by the model to the experimental behavior of actual systems, the density effect is very often shown to be the actual cause of oscillatory behaviors. (author) [fr

Spatial charge motion on an uniform density matrix-general equations in opened and closed circuits

International Nuclear Information System (INIS)

Aguiar Monsanto, S. de.

1983-01-01

The motion of a space charge cloud embedded in a matrix of constant immobile charge density is studied in open as well as in closed circuit. In the first case, open circuit, the solution is almost trivial as compared as the other one in which, after some work, the problem is reduced to an ordinary differential equation. The method of solution is parallel to that employed in the study of monopolar free space charge motion. The voltage and the current produced by a system with no net charge but with unbalanced local charge density were calculated using the general equations derived in the first part of the work. (Author) [pt

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

Science.gov (United States)

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.

Sequential double excitations from linear-response time-dependent density functional theory

Energy Technology Data Exchange (ETDEWEB)

Mosquera, Martín A.; Ratner, Mark A.; Schatz, George C., E-mail: g-schatz@northwestern.edu [Department of Chemistry, Northwestern University, 2145 Sheridan Rd., Evanston, Illinois 60208 (United States); Chen, Lin X. [Department of Chemistry, Northwestern University, 2145 Sheridan Rd., Evanston, Illinois 60208 (United States); Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 South Cass Ave., Lemont, Illinois 60439 (United States)

2016-05-28

Traditional UV/vis and X-ray spectroscopies focus mainly on the study of excitations starting exclusively from electronic ground states. However there are many experiments where transitions from excited states, both absorption and emission, are probed. In this work we develop a formalism based on linear-response time-dependent density functional theory to investigate spectroscopic properties of excited states. We apply our model to study the excited-state absorption of a diplatinum(II) complex under X-rays, and transient vis/UV absorption of pyrene and azobenzene.

Consolidation of titanium matrix composites to maximum density by different hot pressing techniques

International Nuclear Information System (INIS)

Montealegre Melendez, I.; Neubauer, E.; Danninger, H.

2010-01-01

In this present work, TiMMCs were manufactured through conventional and inductive hot pressing techniques. The starting materials were two titanium based powders as metal matrices, and two types of reinforcements, carbon nanofibres and nano-micro-boron particles. After several manufacturing runs with varying parameters, especially, optimized hot pressing parameters, the titanium compacts were characterized. Density and hardness measurements, chemical analyses and microstructural studies were conducted. The two objectives of this work were achieved. On one hand the influence, in the properties of TiMMCs, of the starting materials as matrix powder and reinforcements was determined. Higher content of impurities from the starting materials affected the hardness and the microstructure of the composites, independently of the manufacturing process. On another hand, the study of variations of the manufacturing process as temperature of consolidation and soaking time was reported. Higher densification was obtained at higher consolidation temperature; however, reaction between the matrix and the carbonaceous reinforcement was detected.

The non-linear, interactive effects of population density and climate drive the geographical patterns of waterfowl survival

Science.gov (United States)

Zhao, Qing; Boomer, G. Scott; Kendall, William L.

2018-01-01

On-going climate change has major impacts on ecological processes and patterns. Understanding the impacts of climate on the geographical patterns of survival can provide insights to how population dynamics respond to climate change and provide important information for the development of appropriate conservation strategies at regional scales. It is challenging to understand the impacts of climate on survival, however, due to the fact that the non-linear relationship between survival and climate can be modified by density-dependent processes. In this study we extended the Brownie model to partition hunting and non-hunting mortalities and linked non-hunting survival to covariates. We applied this model to four decades (1972–2014) of waterfowl band-recovery, breeding population survey, and precipitation and temperature data covering multiple ecological regions to examine the non-linear, interactive effects of population density and climate on waterfowl non-hunting survival at a regional scale. Our results showed that the non-linear effect of temperature on waterfowl non-hunting survival was modified by breeding population density. The concave relationship between non-hunting survival and temperature suggested that the effects of warming on waterfowl survival might be multifaceted. Furthermore, the relationship between non-hunting survival and temperature was stronger when population density was higher, suggesting that high-density populations may be less buffered against warming than low-density populations. Our study revealed distinct relationships between waterfowl non-hunting survival and climate across and within ecological regions, highlighting the importance of considering different conservation strategies according to region-specific population and climate conditions. Our findings and associated novel modelling approach have wide implications in conservation practice.

Connecting N-representability to Weyl's problem: the one-particle density matrix for N = 3 and R = 6

International Nuclear Information System (INIS)

Ruskai, Mary Beth

2007-01-01

An analytic proof of the necessity of the Borland-Dennis conditions for 3-representability of a one-particle density matrix with rank 6 is given. This may shed some light on Klyachko's recent use of Schubert calculus to find general conditions for N-representability. (fast track communication)

Linear Algebraic Method for Non-Linear Map Analysis

International Nuclear Information System (INIS)

Yu, L.; Nash, B.

2009-01-01

We present a newly developed method to analyze some non-linear dynamics problems such as the Henon map using a matrix analysis method from linear algebra. Choosing the Henon map as an example, we analyze the spectral structure, the tune-amplitude dependence, the variation of tune and amplitude during the particle motion, etc., using the method of Jordan decomposition which is widely used in conventional linear algebra.

Application of texture analysis method for mammogram density classification

Science.gov (United States)

Nithya, R.; Santhi, B.

2017-07-01

Mammographic density is considered a major risk factor for developing breast cancer. This paper proposes an automated approach to classify breast tissue types in digital mammogram. The main objective of the proposed Computer-Aided Diagnosis (CAD) system is to investigate various feature extraction methods and classifiers to improve the diagnostic accuracy in mammogram density classification. Texture analysis methods are used to extract the features from the mammogram. Texture features are extracted by using histogram, Gray Level Co-Occurrence Matrix (GLCM), Gray Level Run Length Matrix (GLRLM), Gray Level Difference Matrix (GLDM), Local Binary Pattern (LBP), Entropy, Discrete Wavelet Transform (DWT), Wavelet Packet Transform (WPT), Gabor transform and trace transform. These extracted features are selected using Analysis of Variance (ANOVA). The features selected by ANOVA are fed into the classifiers to characterize the mammogram into two-class (fatty/dense) and three-class (fatty/glandular/dense) breast density classification. This work has been carried out by using the mini-Mammographic Image Analysis Society (MIAS) database. Five classifiers are employed namely, Artificial Neural Network (ANN), Linear Discriminant Analysis (LDA), Naive Bayes (NB), K-Nearest Neighbor (KNN), and Support Vector Machine (SVM). Experimental results show that ANN provides better performance than LDA, NB, KNN and SVM classifiers. The proposed methodology has achieved 97.5% accuracy for three-class and 99.37% for two-class density classification.

ITMETH, Iterative Routines for Linear System

International Nuclear Information System (INIS)

Greenbaum, A.

1989-01-01

1 - Description of program or function: ITMETH is a collection of iterative routines for solving large, sparse linear systems. 2 - Method of solution: ITMETH solves general linear systems of the form AX=B using a variety of methods: Jacobi iteration; Gauss-Seidel iteration; incomplete LU decomposition or matrix splitting with iterative refinement; diagonal scaling, matrix splitting, or incomplete LU decomposition with the conjugate gradient method for the problem AA'Y=B, X=A'Y; bi-conjugate gradient method with diagonal scaling, matrix splitting, or incomplete LU decomposition; and ortho-min method with diagonal scaling, matrix splitting, or incomplete LU decomposition. ITMETH also solves symmetric positive definite linear systems AX=B using the conjugate gradient method with diagonal scaling or matrix splitting, or the incomplete Cholesky conjugate gradient method

Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function.

Science.gov (United States)

Saitow, Masaaki; Kurashige, Yuki; Yanai, Takeshi

2013-07-28

We report development of the multireference configuration interaction (MRCI) method that can use active space scalable to much larger size references than has previously been possible. The recent development of the density matrix renormalization group (DMRG) method in multireference quantum chemistry offers the ability to describe static correlation in a large active space. The present MRCI method provides a critical correction to the DMRG reference by including high-level dynamic correlation through the CI treatment. When the DMRG and MRCI theories are combined (DMRG-MRCI), the full internal contraction of the reference in the MRCI ansatz, including contraction of semi-internal states, plays a central role. However, it is thought to involve formidable complexity because of the presence of the five-particle rank reduced-density matrix (RDM) in the Hamiltonian matrix elements. To address this complexity, we express the Hamiltonian matrix using commutators, which allows the five-particle rank RDM to be canceled out without any approximation. Then we introduce an approximation to the four-particle rank RDM by using a cumulant reconstruction from lower-particle rank RDMs. A computer-aided approach is employed to derive the exceedingly complex equations of the MRCI in tensor-contracted form and to implement them into an efficient parallel computer code. This approach extends to the size-consistency-corrected variants of MRCI, such as the MRCI+Q, MR-ACPF, and MR-AQCC methods. We demonstrate the capability of the DMRG-MRCI method in several benchmark applications, including the evaluation of single-triplet gap of free-base porphyrin using 24 active orbitals.

Local and linear chemical reactivity response functions at finite temperature in density functional theory

International Nuclear Information System (INIS)

Franco-Pérez, Marco; Ayers, Paul W.; Gázquez, José L.; Vela, Alberto

2015-01-01

We explore the local and nonlocal response functions of the grand canonical potential density functional at nonzero temperature. In analogy to the zero-temperature treatment, local (e.g., the average electron density and the local softness) and nonlocal (e.g., the softness kernel) intrinsic response functions are defined as partial derivatives of the grand canonical potential with respect to its thermodynamic variables (i.e., the chemical potential of the electron reservoir and the external potential generated by the atomic nuclei). To define the local and nonlocal response functions of the electron density (e.g., the Fukui function, the linear density response function, and the dual descriptor), we differentiate with respect to the average electron number and the external potential. The well-known mathematical relationships between the intrinsic response functions and the electron-density responses are generalized to nonzero temperature, and we prove that in the zero-temperature limit, our results recover well-known identities from the density functional theory of chemical reactivity. Specific working equations and numerical results are provided for the 3-state ensemble model

Low-density, high-strength intermetallic matrix composites by XD (trademark) synthesis

Science.gov (United States)

Kumar, K. S.; Dipietro, M. S.; Brown, S. A.; Whittenberger, J. D.

1991-01-01

A feasibility study was conducted to evaluate the potential of particulate composites based on low-density, L1(sub 2) trialuminide matrices for high-temperature applications. The compounds evaluated included Al22Fe3Ti8 (as a multiphase matrix), Al67Ti25Cr8, and Al66Ti25Mn9. The reinforcement consisted of TiB2 particulates. The TiB2 composites were processed by ingot and powder metallurgy techniques. Microstructural characterization and mechanical testing were performed in the hot-pressed and hot-isostatic-pressed condition. The casting were sectioned and isothermally forged into pancakes. All the materials were tested in compression as a function of temperature, and at high temperatures as a function of strain rate. The test results are discussed.

Green's matrix for a second-order self-adjoint matrix differential operator

International Nuclear Information System (INIS)

Sisman, Tahsin Cagri; Tekin, Bayram

2010-01-01

A systematic construction of the Green's matrix for a second-order self-adjoint matrix differential operator from the linearly independent solutions of the corresponding homogeneous differential equation set is carried out. We follow the general approach of extracting the Green's matrix from the Green's matrix of the corresponding first-order system. This construction is required in the cases where the differential equation set cannot be turned to an algebraic equation set via transform techniques.

Response matrix method and its application to SCWR single channel stability analysis

International Nuclear Information System (INIS)

Zhao, Jiyun; Tseng, K.J.; Tso, C.P.

2011-01-01

To simulate the reactor system dynamic features during density wave oscillations (DWO), both the non-linear method and the linear method can be used. Although some transient information is lost through model linearization, the high computational efficiency and relatively accurate results make the linear analysis methodology attractive, especially for prediction of the onset of instability. In the linear stability analysis, the system models are simplified through linearization of the complex non-linear differential equations, and then, the linear differential equations are generally solved in the frequency domain through Laplace transformation. In this paper, a system response matrix method was introduced by directly solving the differential equations in the time domain. By using a system response matrix method, the complicated transfer function derivation, which must be done in the frequency domain method, can be avoided. Using the response matrix method, a model was developed and applied to the single channel or parallel channel type instability analyses of the typical proposed SCWR design. The sensitivity of the decay ratio (DR) to the axial mesh size was analyzed and it was found that the DR is not sensitive to mesh size once sufficient number of axial nodes is applied. To demonstrate the effects of the inlet orificing to the stability feature for the supercritical condition, the sensitivity of the stability to inlet orifice coefficient was conducted for hot channel. It is clearly shown that a higher inlet orifice coefficient will make the system more stable. The susceptibility of stability to operating parameters such as mass flow rate, power and system pressure was also performed. And the measure to improve the SCWR stability sensitivity to operating parameters was investigated. It was found that the SCWR stability sensitivity feature can be improved by carefully managing the inlet orifices and choosing proper operating parameters. (author)

Radiometric determinations of linear mass, resin levels and density of composite materials

International Nuclear Information System (INIS)

Boutaine, J.L.; Pintena, J.; Tanguy, J.C.

1978-01-01

A description is given of the principle, characteristics and performances of a gamma back-scattering gauge developed in cooperation between the CEA and SNPE. This instrument allows for on-line inspection of the linear mass and resin level of strips of composite materials whilst being produced. The industrial application involved boron, carbon and 'Kevlar' fibres. The performance of beta and gamma transmission gauges are also given for inspecting the density of panels and dense composite materials [fr

H{infinity} Filtering for Dynamic Compensation of Self-Powered Neutron Detectors - A Linear Matrix Inequality Based Method -

Energy Technology Data Exchange (ETDEWEB)

Park, M.G.; Kim, Y.H.; Cha, K.H.; Kim, M.K. [Korea Electric Power Research Institute, Taejon (Korea)

1999-07-01

A method is described to develop and H{infinity} filtering method for the dynamic compensation of self-powered neutron detectors normally used for fixed incore instruments. An H{infinity} norm of the filter transfer matrix is used as the optimization criteria in the worst-case estimation error sense. Filter modeling is performed for both continuous- and discrete-time models. The filter gains are optimized in the sense of noise attenuation level of H{infinity} setting. By introducing Bounded Real Lemma, the conventional algebraic Riccati inequalities are converted into Linear Matrix Inequalities (LMIs). Finally, the filter design problem is solved via the convex optimization framework using LMIs. The simulation results show that remarkable improvements are achieved in view of the filter response time and the filter design efficiency. (author). 15 refs., 4 figs., 3 tabs.

Matrix product density operators: Renormalization fixed points and boundary theories

Energy Technology Data Exchange (ETDEWEB)

Cirac, J.I. [Max-Planck-Institut für Quantenoptik, Hans-Kopfermann-Str. 1, D-85748 Garching (Germany); Pérez-García, D., E-mail: dperezga@ucm.es [Departamento de Análisis Matemático, Universidad Complutense de Madrid, Plaza de Ciencias 3, 28040 Madrid (Spain); ICMAT, Nicolas Cabrera, Campus de Cantoblanco, 28049 Madrid (Spain); Schuch, N. [Max-Planck-Institut für Quantenoptik, Hans-Kopfermann-Str. 1, D-85748 Garching (Germany); Verstraete, F. [Department of Physics and Astronomy, Ghent University (Belgium); Vienna Center for Quantum Technology, University of Vienna (Austria)

2017-03-15

We consider the tensors generating matrix product states and density operators in a spin chain. For pure states, we revise the renormalization procedure introduced in (Verstraete et al., 2005) and characterize the tensors corresponding to the fixed points. We relate them to the states possessing zero correlation length, saturation of the area law, as well as to those which generate ground states of local and commuting Hamiltonians. For mixed states, we introduce the concept of renormalization fixed points and characterize the corresponding tensors. We also relate them to concepts like finite correlation length, saturation of the area law, as well as to those which generate Gibbs states of local and commuting Hamiltonians. One of the main result of this work is that the resulting fixed points can be associated to the boundary theories of two-dimensional topological states, through the bulk-boundary correspondence introduced in (Cirac et al., 2011).

LINPACK, Subroutine Library for Linear Equation System Solution and Matrix Calculation

International Nuclear Information System (INIS)

Dongarra, J.J.

1979-01-01

1 - Description of problem or function: LINPACK is a collection of FORTRAN subroutines which analyze and solve various classes of systems of simultaneous linear algebraic equations. The collection deals with general, banded, symmetric indefinite, symmetric positive definite, triangular, and tridiagonal square matrices, as well as with least squares problems and the QR and singular value decompositions of rectangular matrices. A subroutine-naming convention is employed in which each subroutine name consists of five letters which represent a coded specification (TXXYY) of the computation done by that subroutine. The first letter, T, indicates the matrix data type. Standard FORTRAN allows the use of three such types: S REAL, D DOUBLE PRECISION, and C COMPLEX. In addition, some FORTRAN systems allow a double-precision complex type: Z COMPLEX*16. The second and third letters of the subroutine name, XX, indicate the form of the matrix or its decomposition: GE: General, GB: General band, PO: Positive definite, PP: Positive definite packed, PB: Positive definite band, SI: Symmetric indefinite, SP: Symmetric indefinite packed, HI: Hermitian indefinite, HP: Hermitian indefinite packed, TR: Triangular, GT: General tridiagonal, PT: Positive definite tridiagonal, CH: Cholesky decomposition, QR: Orthogonal-triangular decomposition, SV: Singular value decomposition. The final two letters, YY, indicate the computation done by the particular subroutine: FA: Factor, CO: Factor and estimate condition, SL: Solve, DI: Determinant and/or inverse and/or inertia, DC: Decompose, UD: Update, DD: Down-date, EX Exchange. The following chart shows all the LINPACK subroutines. The initial 'S' in the names may be replaced by D, C or Z and the initial 'C' in the complex-only names may be replaced by a Z. SGE: FA, CO, SL, DI; SGB: FA, CO, SL, DI; SPO: FA, CO, SL, DI; SPP: FA, CO, SL, DI; SPB: FA, CO, SL, DI; SSI: FA, CO, SL, DI; SSP: FA, CO, SL, DI; CHI: FA, CO, SL, DI; CHP: FA, CO, SL, DI; STR

Transfer matrix method for dynamics modeling and independent modal space vibration control design of linear hybrid multibody system

Science.gov (United States)

Rong, Bao; Rui, Xiaoting; Lu, Kun; Tao, Ling; Wang, Guoping; Ni, Xiaojun

2018-05-01

In this paper, an efficient method of dynamics modeling and vibration control design of a linear hybrid multibody system (MS) is studied based on the transfer matrix method. The natural vibration characteristics of a linear hybrid MS are solved by using low-order transfer equations. Then, by constructing the brand-new body dynamics equation, augmented operator and augmented eigenvector, the orthogonality of augmented eigenvector of a linear hybrid MS is satisfied, and its state space model expressed in each independent model space is obtained easily. According to this dynamics model, a robust independent modal space-fuzzy controller is designed for vibration control of a general MS, and the genetic optimization of some critical control parameters of fuzzy tuners is also presented. Two illustrative examples are performed, which results show that this method is computationally efficient and with perfect control performance.

Preparation and tensile properties of linear low density polyethylene/rambutan peels (Nephelium chryseum Blum.) flour blends

Science.gov (United States)

Nadhirah, A. Ainatun.; Sam, S. T.; Noriman, N. Z.; Voon, C. H.; Samera, S. S.

2015-05-01

The effect of rambutan peels flour (RPF) content on the tensile properties of linear low density polyethylene filled with rambutan peel flour was studied. RPF was melt blended with linear low-density polyethylene (LLDPE). LLDPE/RPF blends were prepared by using internal mixer (brabender) at 160 °C with the flour content ranged from 0 to 15 wt%. The tensile properties were tested by using a universal testing machine (UTM) according to ASTM D638. The highest tensile strength was observed for pure LLDPE while the tensile strength LLDPE/RPF decreased gradually with the addition of rambutan peels flour content from 0% to 15%. Young's modulus of 63 µm to 250 µm rambutan peels blends with LLDPE with the fiber loading of 0 - 15 wt% increased with increasing fiber loading.

Quasi-particle energy spectra in local reduced density matrix functional theory.

Science.gov (United States)

Lathiotakis, Nektarios N; Helbig, Nicole; Rubio, Angel; Gidopoulos, Nikitas I

2014-10-28

Recently, we introduced [N. N. Lathiotakis, N. Helbig, A. Rubio, and N. I. Gidopoulos, Phys. Rev. A 90, 032511 (2014)] local reduced density matrix functional theory (local RDMFT), a theoretical scheme capable of incorporating static correlation effects in Kohn-Sham equations. Here, we apply local RDMFT to molecular systems of relatively large size, as a demonstration of its computational efficiency and its accuracy in predicting single-electron properties from the eigenvalue spectrum of the single-particle Hamiltonian with a local effective potential. We present encouraging results on the photoelectron spectrum of molecular systems and the relative stability of C20 isotopes. In addition, we propose a modelling of the fractional occupancies as functions of the orbital energies that further improves the efficiency of the method useful in applications to large systems and solids.

Density and spin linear response of atomic Fermi superfluids with population imbalance in the BCS–BEC crossover

International Nuclear Information System (INIS)

Guo, Hao; Li, Yang; He, Yan; Chien, Chih-Chun

2014-01-01

We present a theoretical study of the density and spin (representing the two components) linear response of Fermi superfluids with tunable attractive interactions and population imbalance. In both linear response theories, we find that the fluctuations of the order parameter must be treated on equal footing with the gauge transformations associated with the symmetries of the Hamiltonian so that important constraints including various sum rules can be satisfied. Both theories can be applied to the whole BCS–Bose–Einstein condensation crossover. The spin linear responses are qualitatively different with and without population imbalance because collective-mode effects from the fluctuations of the order parameter survive in the presence of population imbalance, even though the associated symmetry is not broken by the order parameter. Since a polarized superfluid becomes unstable at low temperatures in the weak and intermediate coupling regimes, we found that the density and spin susceptibilities diverge as the system approaches the unstable regime, but the emergence of phase separation preempts the divergence. (paper)

Introduction to computational linear algebra

CERN Document Server

Nassif, Nabil; Erhel, Jocelyne

2015-01-01

Introduction to Computational Linear Algebra introduces the reader with a background in basic mathematics and computer programming to the fundamentals of dense and sparse matrix computations with illustrating examples. The textbook is a synthesis of conceptual and practical topics in ""Matrix Computations."" The book's learning outcomes are twofold: to understand state-of-the-art computational tools to solve matrix computations problems (BLAS primitives, MATLAB® programming) as well as essential mathematical concepts needed to master the topics of numerical linear algebra. It is suitable for s

Dynamics and thermodynamics of linear quantum open systems.

Science.gov (United States)

Martinez, Esteban A; Paz, Juan Pablo

2013-03-29

We analyze the evolution of the quantum state of networks of quantum oscillators coupled with arbitrary external environments. We show that the reduced density matrix of the network always obeys a local master equation with a simple analytical solution. We use this to study the emergence of thermodynamical laws in the long time regime demonstrating two main results: First, we show that it is impossible to build a quantum absorption refrigerator using linear networks (thus, nonlinearity is an essential resource for such refrigerators recently studied by Levy and Kosloff [Phys. Rev. Lett. 108, 070604 (2012)] and Levy et al. [Phys. Rev. B 85, 061126 (2012)]). Then, we show that the third law imposes constraints on the low frequency behavior of the environmental spectral densities.

Linear-chain model to explain density of states and Tsub(c) changes with atomic ordering

International Nuclear Information System (INIS)

Junod, A.

1978-01-01

The effect of long-range atomic order on the electronic density of states has been recalculated for the A15-type structure within the linear-chain model. It is found that a defect concentration c reduces the density of states at the Fermi level by a factor (1 + c/c 0 )(c/c 0 ) -3 [ln(1 + c/c 0 )] 3 . This result is in qualitative agreement with experimental data on the specific heat, magnetic susceptibility and superconducting transition temperature of V 3 Au. (author)

Matrix with Prescribed Eigenvectors

Science.gov (United States)

Ahmad, Faiz

2011-01-01

It is a routine matter for undergraduates to find eigenvalues and eigenvectors of a given matrix. But the converse problem of finding a matrix with prescribed eigenvalues and eigenvectors is rarely discussed in elementary texts on linear algebra. This problem is related to the "spectral" decomposition of a matrix and has important technical…

PERFORMANCE OPTIMIZATION OF LINEAR INDUCTION MOTOR BY EDDY CURRENT AND FLUX DENSITY DISTRIBUTION ANALYSIS

Directory of Open Access Journals (Sweden)

M. S. MANNA

2011-12-01

Full Text Available The development of electromagnetic devices as machines, transformers, heating devices confronts the engineers with several problems. For the design of an optimized geometry and the prediction of the operational behaviour an accurate knowledge of the dependencies of the field quantities inside the magnetic circuits is necessary. This paper provides the eddy current and core flux density distribution analysis in linear induction motor. Magnetic flux in the air gap of the Linear Induction Motor (LIM is reduced to various losses such as end effects, fringes, effect, skin effects etc. The finite element based software package COMSOL Multiphysics Inc. USA is used to get the reliable and accurate computational results for optimization the performance of Linear Induction Motor (LIM. The geometrical characteristics of LIM are varied to find the optimal point of thrust and minimum flux leakage during static and dynamic conditions.

Tensile properties and water absorption assessment of linear low-Density Polyethylene/Poly (Vinyl Alcohol)/Kenaf composites: effect of eco-friendly coupling agent

Science.gov (United States)

Pang, A. L.; Ismail, H.; Abu Bakar, A.

2018-02-01

Linear low-density polyethylene (LLDPE)/poly (vinyl alcohol) (PVOH) filled with untreated kenaf (UT-KNF) and eco-friendly coupling agent (ECA)-treated kenaf (ECAT-KNF) were prepared using ThermoHaake internal mixer, respectively. Filler loadings of UT-KNF and ECAT-KNF used in this study are 10 and 40 parts per hundred parts of resin (phr). The effect of ECA on tensile properties and water absorption of LLDPE/PVOH/KNF composites were investigated. Field emission scanning electron microscopy (FESEM) analysis was applied to visualize filler-matrix adhesion. The results indicate LLDPE/PVOH/ECAT-KNF composites possess higher tensile strength and tensile modulus, but lower elongation at break compared to LLDPE/PVOH/UT-KNF composites. The morphological studies of tensile fractured surfaces using FESEM support the increment in tensile properties of LLDPE/PVOH/ECAT-KNF composites. Nevertheless, LLDPE/PVOH/UT-KNF composites reveal higher water absorption compared to LLDPE/PVOH/ECAT-KNF composites.

Efficient Brownian Dynamics of rigid colloids in linear flow fields based on the grand mobility matrix

Science.gov (United States)

Palanisamy, Duraivelan; den Otter, Wouter K.

2018-05-01

We present an efficient general method to simulate in the Stokesian limit the coupled translational and rotational dynamics of arbitrarily shaped colloids subject to external potential forces and torques, linear flow fields, and Brownian motion. The colloid's surface is represented by a collection of spherical primary particles. The hydrodynamic interactions between these particles, here approximated at the Rotne-Prager-Yamakawa level, are evaluated only once to generate the body's (11 × 11) grand mobility matrix. The constancy of this matrix in the body frame, combined with the convenient properties of quaternions in rotational Brownian Dynamics, enables an efficient simulation of the body's motion. Simulations in quiescent fluids yield correct translational and rotational diffusion behaviour and sample Boltzmann's equilibrium distribution. Simulations of ellipsoids and spherical caps under shear, in the absence of thermal fluctuations, yield periodic orbits in excellent agreement with the theories by Jeffery and Dorrepaal. The time-varying stress tensors provide the Einstein coefficient and viscosity of dilute suspensions of these bodies.

Quantum Stochastic Trajectories: The Fokker-Planck-Bohm Equation Driven by the Reduced Density Matrix.

Science.gov (United States)

Avanzini, Francesco; Moro, Giorgio J

2018-03-15

The quantum molecular trajectory is the deterministic trajectory, arising from the Bohm theory, that describes the instantaneous positions of the nuclei of molecules by assuring the agreement with the predictions of quantum mechanics. Therefore, it provides the suitable framework for representing the geometry and the motions of molecules without neglecting their quantum nature. However, the quantum molecular trajectory is extremely demanding from the computational point of view, and this strongly limits its applications. To overcome such a drawback, we derive a stochastic representation of the quantum molecular trajectory, through projection operator techniques, for the degrees of freedom of an open quantum system. The resulting Fokker-Planck operator is parametrically dependent upon the reduced density matrix of the open system. Because of the pilot role played by the reduced density matrix, this stochastic approach is able to represent accurately the main features of the open system motions both at equilibrium and out of equilibrium with the environment. To verify this procedure, the predictions of the stochastic and deterministic representation are compared for a model system of six interacting harmonic oscillators, where one oscillator is taken as the open quantum system of interest. The undeniable advantage of the stochastic approach is that of providing a simplified and self-contained representation of the dynamics of the open system coordinates. Furthermore, it can be employed to study the out of equilibrium dynamics and the relaxation of quantum molecular motions during photoinduced processes, like photoinduced conformational changes and proton transfers.

Two-mode Gaussian density matrices and squeezing of photons

International Nuclear Information System (INIS)

Tucci, R.R.

1992-01-01

In this paper, the authors generalize to 2-mode states the 1-mode state results obtained in a previous paper. The authors study 2-mode Gaussian density matrices. The authors find a linear transformation which maps the two annihilation operators, one for each mode, into two new annihilation operators that are uncorrelated and unsqueezed. This allows the authors to express the density matrix as a product of two 1-mode density matrices. The authors find general conditions under which 2-mode Gaussian density matrices become pure states. Possible pure states include the 2-mode squeezed pure states commonly mentioned in the literature, plus other pure states never mentioned before. The authors discuss the entropy and thermodynamic laws (Second Law, Fundamental Equation, and Gibbs-Duhem Equation) for the 2-mode states being considered

Bond-based linear indices of the non-stochastic and stochastic edge-adjacency matrix. 1. Theory and modeling of ChemPhys properties of organic molecules.

Science.gov (United States)

Marrero-Ponce, Yovani; Martínez-Albelo, Eugenio R; Casañola-Martín, Gerardo M; Castillo-Garit, Juan A; Echevería-Díaz, Yunaimy; Zaldivar, Vicente Romero; Tygat, Jan; Borges, José E Rodriguez; García-Domenech, Ramón; Torrens, Francisco; Pérez-Giménez, Facundo

2010-11-01

Novel bond-level molecular descriptors are proposed, based on linear maps similar to the ones defined in algebra theory. The kth edge-adjacency matrix (E(k)) denotes the matrix of bond linear indices (non-stochastic) with regard to canonical basis set. The kth stochastic edge-adjacency matrix, ES(k), is here proposed as a new molecular representation easily calculated from E(k). Then, the kth stochastic bond linear indices are calculated using ES(k) as operators of linear transformations. In both cases, the bond-type formalism is developed. The kth non-stochastic and stochastic total linear indices are calculated by adding the kth non-stochastic and stochastic bond linear indices, respectively, of all bonds in molecule. First, the new bond-based molecular descriptors (MDs) are tested for suitability, for the QSPRs, by analyzing regressions of novel indices for selected physicochemical properties of octane isomers (first round). General performance of the new descriptors in this QSPR studies is evaluated with regard to the well-known sets of 2D/3D MDs. From the analysis, we can conclude that the non-stochastic and stochastic bond-based linear indices have an overall good modeling capability proving their usefulness in QSPR studies. Later, the novel bond-level MDs are also used for the description and prediction of the boiling point of 28 alkyl-alcohols (second round), and to the modeling of the specific rate constant (log k), partition coefficient (log P), as well as the antibacterial activity of 34 derivatives of 2-furylethylenes (third round). The comparison with other approaches (edge- and vertices-based connectivity indices, total and local spectral moments, and quantum chemical descriptors as well as E-state/biomolecular encounter parameters) exposes a good behavior of our method in this QSPR studies. Finally, the approach described in this study appears to be a very promising structural invariant, useful not only for QSPR studies but also for similarity

Approximate Solution of LR Fuzzy Sylvester Matrix Equations

Directory of Open Access Journals (Sweden)

Xiaobin Guo

2013-01-01

Full Text Available The fuzzy Sylvester matrix equation AX~+X~B=C~ in which A,B are m×m and n×n crisp matrices, respectively, and C~ is an m×n LR fuzzy numbers matrix is investigated. Based on the Kronecker product of matrices, we convert the fuzzy Sylvester matrix equation into an LR fuzzy linear system. Then we extend the fuzzy linear system into two systems of linear equations according to the arithmetic operations of LR fuzzy numbers. The fuzzy approximate solution of the original fuzzy matrix equation is obtained by solving the crisp linear systems. The existence condition of the LR fuzzy solution is also discussed. Some examples are given to illustrate the proposed method.

Density matrix renormalization group for a highly degenerate quantum system: Sliding environment block approach

Science.gov (United States)

Schmitteckert, Peter

2018-04-01

We present an infinite lattice density matrix renormalization group sweeping procedure which can be used as a replacement for the standard infinite lattice blocking schemes. Although the scheme is generally applicable to any system, its main advantages are the correct representation of commensurability issues and the treatment of degenerate systems. As an example we apply the method to a spin chain featuring a highly degenerate ground-state space where the new sweeping scheme provides an increase in performance as well as accuracy by many orders of magnitude compared to a recently published work.

Modeling of the thermal physical process and study on the reliability of linear energy density for selective laser melting

Directory of Open Access Journals (Sweden)

Zhaowei Xiang

2018-06-01

Full Text Available A finite element model considering volume shrinkage with powder-to-dense process of powder layer in selective laser melting (SLM is established. Comparison between models that consider and do not consider volume shrinkage or powder-to-dense process is carried out. Further, parametric analysis of laser power and scan speed is conducted and the reliability of linear energy density as a design parameter is investigated. The results show that the established model is an effective method and has better accuracy allowing for the temperature distribution, and the length and depth of molten pool. The maximum temperature is more sensitive to laser power than scan speed. The maximum heating rate and cooling rate increase with increasing scan speed at constant laser power and increase with increasing laser power at constant scan speed as well. The simulation results and experimental result reveal that linear energy density is not always reliable using as a design parameter in the SLM. Keywords: Selective laser melting, Volume shrinkage, Powder-to-dense process, Numerical modeling, Thermal analysis, Linear energy density

Linear Matrix Inequalities for Analysis and Control of Linear Vector Second-Order Systems

DEFF Research Database (Denmark)

Adegas, Fabiano Daher; Stoustrup, Jakob

2015-01-01

the Lyapunov matrix and the system matrices by introducing matrix multipliers, which potentially reduce conservativeness in hard control problems. Multipliers facilitate the usage of parameter-dependent Lyapunov functions as certificates of stability of uncertain and time-varying vector second-order systems......SUMMARY Many dynamical systems are modeled as vector second-order differential equations. This paper presents analysis and synthesis conditions in terms of LMI with explicit dependence in the coefficient matrices of vector second-order systems. These conditions benefit from the separation between....... The conditions introduced in this work have the potential to increase the practice of analyzing and controlling systems directly in vector second-order form. Copyright © 2014 John Wiley & Sons, Ltd....

Numerical linear algebra theory and applications

CERN Document Server

Beilina, Larisa; Karchevskii, Mikhail

2017-01-01

This book combines a solid theoretical background in linear algebra with practical algorithms for numerical solution of linear algebra problems. Developed from a number of courses taught repeatedly by the authors, the material covers topics like matrix algebra, theory for linear systems of equations, spectral theory, vector and matrix norms combined with main direct and iterative numerical methods, least squares problems, and eigen problems. Numerical algorithms illustrated by computer programs written in MATLAB® are also provided as supplementary material on SpringerLink to give the reader a better understanding of professional numerical software for the solution of real-life problems. Perfect for a one- or two-semester course on numerical linear algebra, matrix computation, and large sparse matrices, this text will interest students at the advanced undergraduate or graduate level.

Unified approach to numerical transfer matrix methods for disordered systems: applications to mixed crystals and to elasticity percolation

International Nuclear Information System (INIS)

Lemieux, M.A.; Breton, P.; Tremblay, A.M.S.

1985-01-01

It is shown that the Negative Eigenvalue Theorem and transfer matrix methods may be considered within a unified framework and generalized to compute projected densities of states or, more generally, any linear combination of matrix elements of the inverse of large symmetric random matrices. As examples of applications, extensive simulations for one- and two-mode behaviour in the Raman spectrum of one-dimensional mixed crystals and a finite-size analysis of critical exponents for the central force percolation universality class are presented

Onset of density-driven instabilities in fractured aquifers

Science.gov (United States)

Jafari Raad, Seyed Mostafa; Hassanzadeh, Hassan

2018-04-01

Linear stability analysis is conducted to study the onset of density-driven convection involved in solubility trapping of C O2 in fractured aquifers. The effect of physical properties of a fracture network on the stability of a diffusive boundary layer in a saturated fractured porous media is investigated using the dual porosity concept. Linear stability analysis results show that both fracture interporosity flow and fracture storativity play an important role in the stability behavior of the system. It is shown that a diffusive boundary layer under the gravity field in fractured porous media with lower fracture storativity and/or higher fracture interporosity flow coefficient is more stable. We present scaling relations for the onset of convective instability in fractured aquifers with single and variable matrix block size distribution. These findings improve our understanding of density-driven flow in fractured aquifers and are important in the estimation of potential storage capacity, risk assessment, and storage site characterization and screening.

Discriminative Elastic-Net Regularized Linear Regression.

Science.gov (United States)

Zhang, Zheng; Lai, Zhihui; Xu, Yong; Shao, Ling; Wu, Jian; Xie, Guo-Sen

2017-03-01

In this paper, we aim at learning compact and discriminative linear regression models. Linear regression has been widely used in different problems. However, most of the existing linear regression methods exploit the conventional zero-one matrix as the regression targets, which greatly narrows the flexibility of the regression model. Another major limitation of these methods is that the learned projection matrix fails to precisely project the image features to the target space due to their weak discriminative capability. To this end, we present an elastic-net regularized linear regression (ENLR) framework, and develop two robust linear regression models which possess the following special characteristics. First, our methods exploit two particular strategies to enlarge the margins of different classes by relaxing the strict binary targets into a more feasible variable matrix. Second, a robust elastic-net regularization of singular values is introduced to enhance the compactness and effectiveness of the learned projection matrix. Third, the resulting optimization problem of ENLR has a closed-form solution in each iteration, which can be solved efficiently. Finally, rather than directly exploiting the projection matrix for recognition, our methods employ the transformed features as the new discriminate representations to make final image classification. Compared with the traditional linear regression model and some of its variants, our method is much more accurate in image classification. Extensive experiments conducted on publicly available data sets well demonstrate that the proposed framework can outperform the state-of-the-art methods. The MATLAB codes of our methods can be available at http://www.yongxu.org/lunwen.html.

A linear programming manual

Science.gov (United States)

Tuey, R. C.

1972-01-01

Computer solutions of linear programming problems are outlined. Information covers vector spaces, convex sets, and matrix algebra elements for solving simultaneous linear equations. Dual problems, reduced cost analysis, ranges, and error analysis are illustrated.

Triangularization of a Matrix

Indian Academy of Sciences (India)

Much of linear algebra is devoted to reducing a matrix (via similarity or unitary similarity) to another that has lots of zeros. The simplest such theorem is the Schur triangularization theorem. This says that every matrix is unitarily similar to an upper triangular matrix. Our aim here is to show that though it is very easy to prove it ...

Joint refinement model for the spin resolved one-electron reduced density matrix of YTiO3 using magnetic structure factors and magnetic Compton profiles data.

Science.gov (United States)

Gueddida, Saber; Yan, Zeyin; Kibalin, Iurii; Voufack, Ariste Bolivard; Claiser, Nicolas; Souhassou, Mohamed; Lecomte, Claude; Gillon, Béatrice; Gillet, Jean-Michel

2018-04-28

In this paper, we propose a simple cluster model with limited basis sets to reproduce the unpaired electron distributions in a YTiO 3 ferromagnetic crystal. The spin-resolved one-electron-reduced density matrix is reconstructed simultaneously from theoretical magnetic structure factors and directional magnetic Compton profiles using our joint refinement algorithm. This algorithm is guided by the rescaling of basis functions and the adjustment of the spin population matrix. The resulting spin electron density in both position and momentum spaces from the joint refinement model is in agreement with theoretical and experimental results. Benefits brought from magnetic Compton profiles to the entire spin density matrix are illustrated. We studied the magnetic properties of the YTiO 3 crystal along the Ti-O 1 -Ti bonding. We found that the basis functions are mostly rescaled by means of magnetic Compton profiles, while the molecular occupation numbers are mainly modified by the magnetic structure factors.

The spin polarized linear response from density functional theory: Theory and application to atoms

Energy Technology Data Exchange (ETDEWEB)

Fias, Stijn, E-mail: sfias@vub.ac.be; Boisdenghien, Zino; De Proft, Frank; Geerlings, Paul [General Chemistry (ALGC), Vrije Universiteit Brussel (Free University Brussels – VUB), Pleinlaan 2, 1050 Brussels (Belgium)

2014-11-14

Within the context of spin polarized conceptual density functional theory, the spin polarized linear response functions are introduced both in the [N, N{sub s}] and [N{sub α}, N{sub β}] representations. The mathematical relations between the spin polarized linear response functions in both representations are examined and an analytical expression for the spin polarized linear response functions in the [N{sub α}, N{sub β}] representation is derived. The spin polarized linear response functions were calculated for all atoms up to and including argon. To simplify the plotting of our results, we integrated χ(r, r′) to a quantity χ(r, r{sup ′}), circumventing the θ and ϕ dependence. This allows us to plot and to investigate the periodicity throughout the first three rows in the periodic table within the two different representations. For the first time, χ{sub αβ}(r, r{sup ′}), χ{sub βα}(r, r{sup ′}), and χ{sub SS}(r, r{sup ′}) plots have been calculated and discussed. By integration of the spin polarized linear response functions, different components to the polarisability, α{sub αα}, α{sub αβ}, α{sub βα}, and α{sub ββ} have been calculated.

Radii of Solvability and Unsolvability of Linear Systems

Czech Academy of Sciences Publication Activity Database

Hladík, M.; Rohn, Jiří

2016-01-01

Roč. 503, 15 August (2016), s. 120-134 ISSN 0024-3795 Institutional support: RVO:67985807 Keywords : interval matrix * linear equations * linear inequalities * matrix norm Subject RIV: BA - General Mathematics Impact factor: 0.973, year: 2016

Structure of the first order reduced density matrix in three electron systems: A generalized Pauli constraints assisted study.

Science.gov (United States)

Theophilou, Iris; Lathiotakis, Nektarios N; Helbig, Nicole

2018-03-21

We investigate the structure of the one-body reduced density matrix of three electron systems, i.e., doublet and quadruplet spin configurations, corresponding to the smallest interacting system with an open-shell ground state. To this end, we use configuration interaction (CI) expansions of the exact wave function in Slater determinants built from natural orbitals in a finite dimensional Hilbert space. With the exception of maximally polarized systems, the natural orbitals of spin eigenstates are generally spin dependent, i.e., the spatial parts of the up and down natural orbitals form two different sets. A measure to quantify this spin dependence is introduced and it is shown that it varies by several orders of magnitude depending on the system. We also study the ordering issue of the spin-dependent occupation numbers which has practical implications in reduced density matrix functional theory minimization schemes, when generalized Pauli constraints (GPCs) are imposed and in the form of the CI expansion in terms of the natural orbitals. Finally, we discuss the aforementioned CI expansion when there are GPCs that are almost "pinned."

Structure of the first order reduced density matrix in three electron systems: A generalized Pauli constraints assisted study

Science.gov (United States)

Theophilou, Iris; Lathiotakis, Nektarios N.; Helbig, Nicole

2018-03-01

We investigate the structure of the one-body reduced density matrix of three electron systems, i.e., doublet and quadruplet spin configurations, corresponding to the smallest interacting system with an open-shell ground state. To this end, we use configuration interaction (CI) expansions of the exact wave function in Slater determinants built from natural orbitals in a finite dimensional Hilbert space. With the exception of maximally polarized systems, the natural orbitals of spin eigenstates are generally spin dependent, i.e., the spatial parts of the up and down natural orbitals form two different sets. A measure to quantify this spin dependence is introduced and it is shown that it varies by several orders of magnitude depending on the system. We also study the ordering issue of the spin-dependent occupation numbers which has practical implications in reduced density matrix functional theory minimization schemes, when generalized Pauli constraints (GPCs) are imposed and in the form of the CI expansion in terms of the natural orbitals. Finally, we discuss the aforementioned CI expansion when there are GPCs that are almost "pinned."

Lectures on light nonlinear and quantum optics using the density matrix

CERN Document Server

Rand, Stephen C.

2016-01-01

This book bridges the gap between introductory quantum mechanics and the research front of modern optics and scientific fields that make use of light. While suitable as a reference for the specialist in quantum optics, it also targets non-specialists from other disciplines who need to understand light and its uses in research. It introduces a single analytic tool, the density matrix, to analyze complex optical phenomena encountered in traditional as well as cross-disciplinary research. It moves swiftly in a tight sequence from elementary to sophisticated topics in quantum optics, including optical tweezers, laser cooling, coherent population transfer, optical magnetism, electromagnetically induced transparency, squeezed light, and cavity quantum electrodynamics. A systematic approach starts with the simplest systems—stationary two-level atoms—then introduces atomic motion, adds more energy levels, and moves on to discuss first-, second-, and third-order coherence effects that are the basis for analyzing n...

Linear matrix inequality approach to exponential synchronization of a class of chaotic neural networks with time-varying delays

Science.gov (United States)

Wu, Wei; Cui, Bao-Tong

2007-07-01

In this paper, a synchronization scheme for a class of chaotic neural networks with time-varying delays is presented. This class of chaotic neural networks covers several well-known neural networks, such as Hopfield neural networks, cellular neural networks, and bidirectional associative memory networks. The obtained criteria are expressed in terms of linear matrix inequalities, thus they can be efficiently verified. A comparison between our results and the previous results shows that our results are less restrictive.

Imaging linear and circular polarization features in leaves with complete Mueller matrix polarimetry.

Science.gov (United States)

Patty, C H Lucas; Luo, David A; Snik, Frans; Ariese, Freek; Buma, Wybren Jan; Ten Kate, Inge Loes; van Spanning, Rob J M; Sparks, William B; Germer, Thomas A; Garab, Győző; Kudenov, Michael W

2018-06-01

Spectropolarimetry of intact plant leaves allows to probe the molecular architecture of vegetation photosynthesis in a non-invasive and non-destructive way and, as such, can offer a wealth of physiological information. In addition to the molecular signals due to the photosynthetic machinery, the cell structure and its arrangement within a leaf can create and modify polarization signals. Using Mueller matrix polarimetry with rotating retarder modulation, we have visualized spatial variations in polarization in transmission around the chlorophyll a absorbance band from 650 nm to 710 nm. We show linear and circular polarization measurements of maple leaves and cultivated maize leaves and discuss the corresponding Mueller matrices and the Mueller matrix decompositions, which show distinct features in diattenuation, polarizance, retardance and depolarization. Importantly, while normal leaf tissue shows a typical split signal with both a negative and a positive peak in the induced fractional circular polarization and circular dichroism, the signals close to the veins only display a negative band. The results are similar to the negative band as reported earlier for single macrodomains. We discuss the possible role of the chloroplast orientation around the veins as a cause of this phenomenon. Systematic artefacts are ruled out as three independent measurements by different instruments gave similar results. These results provide better insight into circular polarization measurements on whole leaves and options for vegetation remote sensing using circular polarization. Copyright © 2018 The Author(s). Published by Elsevier B.V. All rights reserved.

Linear perturbations of a self-similar solution of hydrodynamics with non-linear heat conduction

International Nuclear Information System (INIS)

Dubois-Boudesocque, Carine

2000-01-01

The stability of an ablative flow, where a shock wave is located upstream a thermal front, is of importance in inertial confinement fusion. The present model considers an exact self-similar solution to the hydrodynamic equations with non-linear heat conduction for a semi-infinite slab. For lack of an analytical solution, a high resolution numerical procedure is devised, which couples a finite difference method with a relaxation algorithm using a two-domain pseudo-spectral method. Stability of this solution is studied by introducing linear perturbation method within a Lagrangian-Eulerian framework. The initial and boundary value problem is solved by a splitting of the equations between a hyperbolic system and a parabolic equation. The boundary conditions of the hyperbolic system are treated, in the case of spectral methods, according to Thompson's approach. The parabolic equation is solved by an influence matrix method. These numerical procedures have been tested versus exact solutions. Considering a boundary heat flux perturbation, the space-time evolution of density, velocity and temperature are shown. (author) [fr

Exact and quasi-classical density matrix and Wigner functions for a particle in the box and half space

Science.gov (United States)

Akhundova, E. A.; Dodonov, V. V.; Manko, V. I.

1993-01-01

The exact expressions for density matrix and Wigner functions of quantum systems are known only in special cases. Corresponding Hamiltonians are quadratic forms of Euclidean coordinates and momenta. In this paper we consider the problem of one-dimensional free particle movement in the bounded region 0 is less than x is less than a (including the case a = infinity).

Porting of the DBCSR library for Sparse Matrix-Matrix Multiplications to Intel Xeon Phi systems

OpenAIRE

Bethune, Iain; Gloess, Andeas; Hutter, Juerg; Lazzaro, Alfio; Pabst, Hans; Reid, Fiona

2017-01-01

Multiplication of two sparse matrices is a key operation in the simulation of the electronic structure of systems containing thousands of atoms and electrons. The highly optimized sparse linear algebra library DBCSR (Distributed Block Compressed Sparse Row) has been specifically designed to efficiently perform such sparse matrix-matrix multiplications. This library is the basic building block for linear scaling electronic structure theory and low scaling correlated methods in CP2K. It is para...

On the density of eigenvalues of a random matrix; Concernant la densite des racines caracteristiques d'une matrice stochastique

Energy Technology Data Exchange (ETDEWEB)

Mehta, M. L. [Institute of Fundamental Research Bombay (India); Gaudin, M. [Commissariat a l' energie atomique et aux energies alternatives - CEA, Centre d' Etudes Nucleaires de Saclay, Gif-sur-Yvette (France)

1960-07-01

An exact expression for the density of eigenvalues of a random- matrix is derived. When the order of the matrix becomes infinite, it can be seen very directly that it goes over to Wigner's 'semi-circle law'. Reprint of a paper published in 'Nuclear Physics' 18, 1960, p. 420-427 [French] On deduit une expression precise pour la densite des racines caracteristiques d'une matrice stochastique. Quand l'ordre de la matrice devient infini, on peut voir facilement qu'elle obeit a la loi dite 'semi-circulaire' de Wigner. Reproduction d'un article publie dans 'Nuclear Physics' 18, 1960, p. 420-427.

Linear Parametric Sensitivity Analysis of the Constraint Coefficient Matrix in Linear Programs

OpenAIRE

Zuidwijk, Rob

2005-01-01

textabstractSensitivity analysis is used to quantify the impact of changes in the initial data of linear programs on the optimal value. In particular, parametric sensitivity analysis involves a perturbation analysis in which the effects of small changes of some or all of the initial data on an optimal solution are investigated, and the optimal solution is studied on a so-called critical range of the initial data, in which certain properties such as the optimal basis in linear programming are ...

ARMA Cholesky Factor Models for the Covariance Matrix of Linear Models.

Science.gov (United States)

Lee, Keunbaik; Baek, Changryong; Daniels, Michael J

2017-11-01

In longitudinal studies, serial dependence of repeated outcomes must be taken into account to make correct inferences on covariate effects. As such, care must be taken in modeling the covariance matrix. However, estimation of the covariance matrix is challenging because there are many parameters in the matrix and the estimated covariance matrix should be positive definite. To overcomes these limitations, two Cholesky decomposition approaches have been proposed: modified Cholesky decomposition for autoregressive (AR) structure and moving average Cholesky decomposition for moving average (MA) structure, respectively. However, the correlations of repeated outcomes are often not captured parsimoniously using either approach separately. In this paper, we propose a class of flexible, nonstationary, heteroscedastic models that exploits the structure allowed by combining the AR and MA modeling of the covariance matrix that we denote as ARMACD. We analyze a recent lung cancer study to illustrate the power of our proposed methods.

Density-matrix approach for the electroluminescence of molecules in a scanning tunneling microscope.

Science.gov (United States)

Tian, Guangjun; Liu, Ji-Cai; Luo, Yi

2011-04-29

The electroluminescence (EL) of molecules confined inside a nanocavity in the scanning tunneling microscope possesses many intriguing but unexplained features. We present here a general theoretical approach based on the density-matrix formalism to describe the EL from molecules near a metal surface induced by both electron tunneling and localized surface plasmon excitations simultaneously. It reveals the underlying physical mechanism for the external bias dependent EL. The important role played by the localized surface plasmon on the EL is highlighted. Calculations for porphyrin derivatives have reproduced corresponding experimental spectra and nicely explained the observed unusual large variation of emission spectral profiles. This general theoretical approach can find many applications in the design of molecular electronic and photonic devices.

Canonical-ensemble extended Lagrangian Born-Oppenheimer molecular dynamics for the linear scaling density functional theory.

Science.gov (United States)

Hirakawa, Teruo; Suzuki, Teppei; Bowler, David R; Miyazaki, Tsuyoshi

2017-10-11

We discuss the development and implementation of a constant temperature (NVT) molecular dynamics scheme that combines the Nosé-Hoover chain thermostat with the extended Lagrangian Born-Oppenheimer molecular dynamics (BOMD) scheme, using a linear scaling density functional theory (DFT) approach. An integration scheme for this canonical-ensemble extended Lagrangian BOMD is developed and discussed in the context of the Liouville operator formulation. Linear scaling DFT canonical-ensemble extended Lagrangian BOMD simulations are tested on bulk silicon and silicon carbide systems to evaluate our integration scheme. The results show that the conserved quantity remains stable with no systematic drift even in the presence of the thermostat.

A companion matrix for 2-D polynomials

International Nuclear Information System (INIS)

Boudellioua, M.S.

1995-08-01

In this paper, a matrix form analogous to the companion matrix which is often encountered in the theory of one dimensional (1-D) linear systems is suggested for a class of polynomials in two indeterminates and real coefficients, here referred to as two dimensional (2-D) polynomials. These polynomials arise in the context of 2-D linear systems theory. Necessary and sufficient conditions are also presented under which a matrix is equivalent to this companion form. (author). 6 refs

Closed-form solutions for linear regulator-design of mechanical systems including optimal weighting matrix selection

Science.gov (United States)

Hanks, Brantley R.; Skelton, Robert E.

1991-01-01

This paper addresses the restriction of Linear Quadratic Regulator (LQR) solutions to the algebraic Riccati Equation to design spaces which can be implemented as passive structural members and/or dampers. A general closed-form solution to the optimal free-decay control problem is presented which is tailored for structural-mechanical systems. The solution includes, as subsets, special cases such as the Rayleigh Dissipation Function and total energy. Weighting matrix selection is a constrained choice among several parameters to obtain desired physical relationships. The closed-form solution is also applicable to active control design for systems where perfect, collocated actuator-sensor pairs exist. Some examples of simple spring mass systems are shown to illustrate key points.

Handbook of linear algebra

CERN Document Server

Hogben, Leslie

2013-01-01

With a substantial amount of new material, the Handbook of Linear Algebra, Second Edition provides comprehensive coverage of linear algebra concepts, applications, and computational software packages in an easy-to-use format. It guides you from the very elementary aspects of the subject to the frontiers of current research. Along with revisions and updates throughout, the second edition of this bestseller includes 20 new chapters.New to the Second EditionSeparate chapters on Schur complements, additional types of canonical forms, tensors, matrix polynomials, matrix equations, special types of

Linear absorptive dielectrics

Science.gov (United States)

Tip, A.

1998-06-01

Starting from Maxwell's equations for a linear, nonconducting, absorptive, and dispersive medium, characterized by the constitutive equations D(x,t)=ɛ1(x)E(x,t)+∫t-∞dsχ(x,t-s)E(x,s) and H(x,t)=B(x,t), a unitary time evolution and canonical formalism is obtained. Given the complex, coordinate, and frequency-dependent, electric permeability ɛ(x,ω), no further assumptions are made. The procedure leads to a proper definition of band gaps in the periodic case and a new continuity equation for energy flow. An S-matrix formalism for scattering from lossy objects is presented in full detail. A quantized version of the formalism is derived and applied to the generation of Čerenkov and transition radiation as well as atomic decay. The last case suggests a useful generalization of the density of states to the absorptive situation.

Molecular and vibrational structure of diphenylether and its 4,4' -dibromo derivative. Infrared linear dichroism spectroscopy and density functional theory calculations

DEFF Research Database (Denmark)

Eriksen, Troels K; Karlsen, Eva; Spanget-Larsen, Jens

2015-01-01

The title compounds were investigated by means of Linear Dichroism (LD) IR spectroscopy on samples partially aligned in uniaxially stretched low-density polyethylene and by density functional theory calculations. Satisfactory overall agreement between observed and calculated vibrational wavenumbers...

Electron paramagnetic resonance g-tensors from state interaction spin-orbit coupling density matrix renormalization group

Science.gov (United States)

Sayfutyarova, Elvira R.; Chan, Garnet Kin-Lic

2018-05-01

We present a state interaction spin-orbit coupling method to calculate electron paramagnetic resonance g-tensors from density matrix renormalization group wavefunctions. We apply the technique to compute g-tensors for the TiF3 and CuCl42 - complexes, a [2Fe-2S] model of the active center of ferredoxins, and a Mn4CaO5 model of the S2 state of the oxygen evolving complex. These calculations raise the prospects of determining g-tensors in multireference calculations with a large number of open shells.

Linear data mining the Wichita clinical matrix suggests sleep and allostatic load involvement in chronic fatigue syndrome.

Science.gov (United States)

Gurbaxani, Brian M; Jones, James F; Goertzel, Benjamin N; Maloney, Elizabeth M

2006-04-01

To provide a mathematical introduction to the Wichita (KS, USA) clinical dataset, which is all of the nongenetic data (no microarray or single nucleotide polymorphism data) from the 2-day clinical evaluation, and show the preliminary findings and limitations, of popular, matrix algebra-based data mining techniques. An initial matrix of 440 variables by 227 human subjects was reduced to 183 variables by 164 subjects. Variables were excluded that strongly correlated with chronic fatigue syndrome (CFS) case classification by design (for example, the multidimensional fatigue inventory [MFI] data), that were otherwise self reporting in nature and also tended to correlate strongly with CFS classification, or were sparse or nonvarying between case and control. Subjects were excluded if they did not clearly fall into well-defined CFS classifications, had comorbid depression with melancholic features, or other medical or psychiatric exclusions. The popular data mining techniques, principle components analysis (PCA) and linear discriminant analysis (LDA), were used to determine how well the data separated into groups. Two different feature selection methods helped identify the most discriminating parameters. Although purely biological features (variables) were found to separate CFS cases from controls, including many allostatic load and sleep-related variables, most parameters were not statistically significant individually. However, biological correlates of CFS, such as heart rate and heart rate variability, require further investigation. Feature selection of a limited number of variables from the purely biological dataset produced better separation between groups than a PCA of the entire dataset. Feature selection highlighted the importance of many of the allostatic load variables studied in more detail by Maloney and colleagues in this issue [1] , as well as some sleep-related variables. Nonetheless, matrix linear algebra-based data mining approaches appeared to be of

Linearity of holographic entanglement entropy

Energy Technology Data Exchange (ETDEWEB)

Almheiri, Ahmed [Stanford Institute for Theoretical Physics, Department of Physics,Stanford University, Stanford, CA 94305 (United States); Dong, Xi [School of Natural Sciences, Institute for Advanced Study,Princeton, NJ 08540 (United States); Swingle, Brian [Stanford Institute for Theoretical Physics, Department of Physics,Stanford University, Stanford, CA 94305 (United States)

2017-02-14

We consider the question of whether the leading contribution to the entanglement entropy in holographic CFTs is truly given by the expectation value of a linear operator as is suggested by the Ryu-Takayanagi formula. We investigate this property by computing the entanglement entropy, via the replica trick, in states dual to superpositions of macroscopically distinct geometries and find it consistent with evaluating the expectation value of the area operator within such states. However, we find that this fails once the number of semi-classical states in the superposition grows exponentially in the central charge of the CFT. Moreover, in certain such scenarios we find that the choice of surface on which to evaluate the area operator depends on the density matrix of the entire CFT. This nonlinearity is enforced in the bulk via the homology prescription of Ryu-Takayanagi. We thus conclude that the homology constraint is not a linear property in the CFT. We also discuss the existence of ‘entropy operators’ in general systems with a large number of degrees of freedom.

Wigner Function:from Ensemble Average of Density Operator to Its One Matrix Element in Entangled Pure States

Institute of Scientific and Technical Information of China (English)

FAN Hong-Yi

2002-01-01

We show that the Wigner function W = Tr(△ρ) (an ensemble average of the density operator ρ, △ is theWigner operator) can be expressed as a matrix element of ρ in the entangled pure states. In doing so, converting fromquantum master equations to time-evolution equation of the Wigner functions seems direct and concise. The entangledstates are defined in the enlarged Fock space with a fictitious freedom.

H-/H∞ structural damage detection filter design using an iterative linear matrix inequality approach

International Nuclear Information System (INIS)

Chen, B; Nagarajaiah, S

2008-01-01

The existence of damage in different members of a structure can be posed as a fault detection problem. It is also necessary to isolate structural members in which damage exists, which can be posed as a fault isolation problem. It is also important to detect the time instants of occurrence of the faults/damage. The structural damage detection filter developed in this paper is a model-based fault detection and isolation (FDI) observer suitable for detecting and isolating structural damage. In systems, possible faults, disturbances and noise are coupled together. When system disturbances and sensor noise cannot be decoupled from faults/damage, the detection filter needs to be designed to be robust to disturbances as well as sensitive to faults/damage. In this paper, a new H - /H ∞ and iterative linear matrix inequality (LMI) technique is developed and a new stabilizing FDI filter is proposed, which bounds the H ∞ norm of the transfer function from disturbances to the output residual and simultaneously does not degrade the component of the output residual due to damage. The reduced-order error dynamic system is adopted to form bilinear matrix inequalities (BMIs), then an iterative LMI algorithm is developed to solve the BMIs. The numerical example and experimental verification demonstrate that the proposed algorithm can successfully detect and isolate structural damage in the presence of measurement noise

Mini-lecture course: Introduction into hierarchical matrix technique

KAUST Repository

Litvinenko, Alexander

2017-12-14

The H-matrix format has a log-linear computational cost and storage O(kn log n), where the rank k is a small integer and n is the number of locations (mesh points). The H-matrix technique allows us to work with general class of matrices (not only structured or Toeplits or sparse). H-matrices can keep the H-matrix data format during linear algebra operations (inverse, update, Schur complement).

Linear Models

CERN Document Server

Searle, Shayle R

2012-01-01

This 1971 classic on linear models is once again available--as a Wiley Classics Library Edition. It features material that can be understood by any statistician who understands matrix algebra and basic statistical methods.

Matrix models with γstring>0

International Nuclear Information System (INIS)

Marzban, C.; Viswanathan, R.R.

1990-12-01

Within the framework of c = 1 matrix models, we consider multi-matrix models. A connection is established between a D-dimensional gas of fermions (bosons) for odd (even) values of D. A statistical mechanical analysis yields the scaling law for the free energy, and hence the susceptibility exponents for the various models. The exponents turn out to be positive for the multi-matrix models, suggesting that these could represent models of 2 d-gravity coupled to c>1 matter. Whereas in the c=1 case the density of states itself diverges as one approaches the critical point, in the D-matrix models various derivatives of the density of states diverge, with the order of the derivative depending on D. This qualitatively different behaviour of the density of states could be a signal of the conjectured ''phase transition'' at c=1. (author). 14 refs

Primordial black holes in linear and non-linear regimes

Energy Technology Data Exchange (ETDEWEB)

Allahyari, Alireza; Abolhasani, Ali Akbar [Department of Physics, Sharif University of Technology, Tehran (Iran, Islamic Republic of); Firouzjaee, Javad T., E-mail: allahyari@physics.sharif.edu, E-mail: j.taghizadeh.f@ipm.ir [School of Astronomy, Institute for Research in Fundamental Sciences (IPM), P.O. Box 19395-5531, Tehran (Iran, Islamic Republic of)

2017-06-01

We revisit the formation of primordial black holes (PBHs) in the radiation-dominated era for both linear and non-linear regimes, elaborating on the concept of an apparent horizon. Contrary to the expectation from vacuum models, we argue that in a cosmological setting a density fluctuation with a high density does not always collapse to a black hole. To this end, we first elaborate on the perturbation theory for spherically symmetric space times in the linear regime. Thereby, we introduce two gauges. This allows to introduce a well defined gauge-invariant quantity for the expansion of null geodesics. Using this quantity, we argue that PBHs do not form in the linear regime irrespective of the density of the background. Finally, we consider the formation of PBHs in non-linear regimes, adopting the spherical collapse picture. In this picture, over-densities are modeled by closed FRW models in the radiation-dominated era. The difference of our approach is that we start by finding an exact solution for a closed radiation-dominated universe. This yields exact results for turn-around time and radius. It is important that we take the initial conditions from the linear perturbation theory. Additionally, instead of using uniform Hubble gauge condition, both density and velocity perturbations are admitted in this approach. Thereby, the matching condition will impose an important constraint on the initial velocity perturbations δ {sup h} {sub 0} = −δ{sub 0}/2. This can be extended to higher orders. Using this constraint, we find that the apparent horizon of a PBH forms when δ > 3 at turn-around time. The corrections also appear from the third order. Moreover, a PBH forms when its apparent horizon is outside the sound horizon at the re-entry time. Applying this condition, we infer that the threshold value of the density perturbations at horizon re-entry should be larger than δ {sub th} > 0.7.

Age-dependence of power spectral density and fractal dimension of bone mineralized matrix in atomic force microscope topography images: potential correlates of bone tissue age and bone fragility in female femoral neck trabeculae.

Science.gov (United States)

Milovanovic, Petar; Djuric, Marija; Rakocevic, Zlatko

2012-11-01

There is an increasing interest in bone nano-structure, the ultimate goal being to reveal the basis of age-related bone fragility. In this study, power spectral density (PSD) data and fractal dimensions of the mineralized bone matrix were extracted from atomic force microscope topography images of the femoral neck trabeculae. The aim was to evaluate age-dependent differences in the mineralized matrix of human bone and to consider whether these advanced nano-descriptors might be linked to decreased bone remodeling observed by some authors and age-related decline in bone mechanical competence. The investigated bone specimens belonged to a group of young adult women (n = 5, age: 20-40 years) and a group of elderly women (n = 5, age: 70-95 years) without bone diseases. PSD graphs showed the roughness density distribution in relation to spatial frequency. In all cases, there was a fairly linear decrease in magnitude of the power spectra with increasing spatial frequencies. The PSD slope was steeper in elderly individuals (-2.374 vs. -2.066), suggesting the dominance of larger surface morphological features. Fractal dimension of the mineralized bone matrix showed a significant negative trend with advanced age, declining from 2.467 in young individuals to 2.313 in the elderly (r = 0.65, P = 0.04). Higher fractal dimension in young women reflects domination of smaller mineral grains, which is compatible with the more freshly remodeled structure. In contrast, the surface patterns in elderly individuals were indicative of older tissue age. Lower roughness and reduced structural complexity (decreased fractal dimension) of the interfibrillar bone matrix in the elderly suggest a decline in bone toughness, which explains why aged bone is more brittle and prone to fractures. © 2012 The Authors Journal of Anatomy © 2012 Anatomical Society.

Electron-electron scattering in linear transport in two-dimensional systems

DEFF Research Database (Denmark)

Hu, Ben Yu-Kuang; Flensberg, Karsten

1996-01-01

We describe a method for numerically incorporating electron-electron scattering in quantum wells for small deviations of the distribution function from equilibrium, within the framework of the Boltzmann equation. For a given temperature T and density n, a symmetric matrix needs to be evaluated only...... once, and henceforth it can be used to describe electron-electron scattering in any Boltzmann equation linear-response calculation for that particular T and n. Using this method, we calculate the distribution function and mobility for electrons in a quantum well, including full finite...

Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors

Energy Technology Data Exchange (ETDEWEB)

Roemelt, Michael, E-mail: michael.roemelt@theochem.rub.de [Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44780 Bochum, Germany and Max-Planck Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr (Germany)

2015-07-28

Spin Orbit Coupling (SOC) is introduced to molecular ab initio density matrix renormalization group (DMRG) calculations. In the presented scheme, one first approximates the electronic ground state and a number of excited states of the Born-Oppenheimer (BO) Hamiltonian with the aid of the DMRG algorithm. Owing to the spin-adaptation of the algorithm, the total spin S is a good quantum number for these states. After the non-relativistic DMRG calculation is finished, all magnetic sublevels of the calculated states are constructed explicitly, and the SOC operator is expanded in the resulting basis. To this end, spin orbit coupled energies and wavefunctions are obtained as eigenvalues and eigenfunctions of the full Hamiltonian matrix which is composed of the SOC operator matrix and the BO Hamiltonian matrix. This treatment corresponds to a quasi-degenerate perturbation theory approach and can be regarded as the molecular equivalent to atomic Russell-Saunders coupling. For the evaluation of SOC matrix elements, the full Breit-Pauli SOC Hamiltonian is approximated by the widely used spin-orbit mean field operator. This operator allows for an efficient use of the second quantized triplet replacement operators that are readily generated during the non-relativistic DMRG algorithm, together with the Wigner-Eckart theorem. With a set of spin-orbit coupled wavefunctions at hand, the molecular g-tensors are calculated following the scheme proposed by Gerloch and McMeeking. It interprets the effective molecular g-values as the slope of the energy difference between the lowest Kramers pair with respect to the strength of the applied magnetic field. Test calculations on a chemically relevant Mo complex demonstrate the capabilities of the presented method.

CALCULATION OF THE PROTON-TRANSFER RATE USING DENSITY-MATRIX EVOLUTION AND MOLECULAR-DYNAMICS SIMULATIONS - INCLUSION OF THE PROTON EXCITED-STATES

NARCIS (Netherlands)

MAVRI, J; BERENDSEN, HJC

1995-01-01

The methodology for treatment of proton transfer processes by density matrix evolution (DME) with inclusion of many excited states is presented. The DME method (Berendsen, H. J. C.; Mavri, J. J. Phys. Chem. 1993, 97, 13464) that simulates the dynamics of quantum systems embedded in a classical

The correlation function for density perturbations in an expanding universe. I - Linear theory

Science.gov (United States)

Mcclelland, J.; Silk, J.

1977-01-01

The evolution of the two-point correlation function for adiabatic density perturbations in the early universe is studied. Analytical solutions are obtained for the evolution of linearized spherically symmetric adiabatic density perturbations and the two-point correlation function for these perturbations in the radiation-dominated portion of the early universe. The results are then extended to the regime after decoupling. It is found that: (1) adiabatic spherically symmetric perturbations comparable in scale with the maximum Jeans length would survive the radiation-dominated regime; (2) irregular fluctuations are smoothed out up to the scale of the maximum Jeans length in the radiation era, but regular fluctuations might survive on smaller scales; (3) in general, the only surviving structures for irregularly shaped adiabatic density perturbations of arbitrary but finite scale in the radiation regime are the size of or larger than the maximum Jeans length in that regime; (4) infinite plane waves with a wavelength smaller than the maximum Jeans length but larger than the critical dissipative damping scale could survive the radiation regime; and (5) black holes would also survive the radiation regime and might accrete sufficient mass after decoupling to nucleate the formation of galaxies.

Tapanuli Organoclay Addition Into Linear Low Density Polyethylene-Pineapple Fiber Composites

International Nuclear Information System (INIS)

Adawiyah, Robiatul; Juwono, Ariadne L.; Roseno, Seto

2010-01-01

Linear low density polyethylene-Tapanuli organoclay-pineapple fiber composites were succesfully synthesized by a melt intercalation method. The clay was modified as an organoclay by a cation exchange reaction using hexadecyl trimethyl ammonium bromide (HDTMABr) surfactant. The X-ray diffraction results of the organoclay exhibited a higher basal spacing of 1.87 nm compared to the unmodified clay of 1.46 nm. The composite tensile strength was enhanced up to 46.4% with the 1 wt% organoclay addition. Both tensile and flexural moduli increased up to 150.6% and 43% with the 3 wt% organoclay addition to the composites. However, the flexural strength of the composites was not improved with the organoclay addition. The addition of organoclay has also decreased the heat deflection temperature of the composites.

Tapanuli Organoclay Addition Into Linear Low Density Polyethylene-Pineapple Fiber Composites

Science.gov (United States)

Adawiyah, Robiatul; Juwono, Ariadne L.; Roseno, Seto

2010-12-01

Linear low density polyethylene-Tapanuli organoclay-pineapple fiber composites were succesfully synthesized by a melt intercalation method. The clay was modified as an organoclay by a cation exchange reaction using hexadecyl trimethyl ammonium bromide (HDTMABr) surfactant. The X-ray diffraction results of the organoclay exhibited a higher basal spacing of 1.87 nm compared to the unmodified clay of 1.46 nm. The composite tensile strength was enhanced up to 46.4% with the 1 wt% organoclay addition. Both tensile and flexural moduli increased up to 150.6% and 43% with the 3 wt% organoclay addition to the composites. However, the flexural strength of the composites was not improved with the organoclay addition. The addition of organoclay has also decreased the heat deflection temperature of the composites.

Quasi-particle entanglement: redefinition of the vacuum and reduced density matrix approach

International Nuclear Information System (INIS)

Samuelsson, P; Sukhorukov, E V; Buettiker, M

2005-01-01

A scattering approach to entanglement in mesoscopic conductors with independent fermionic quasi-particles is discussed. We focus on conductors in the tunnelling limit, where a redefinition of the quasi-particle vacuum transforms the wavefunction from a many-body product state of non-interacting particles to a state describing entangled two-particle excitations out of the new vacuum (Samuelsson, Sukhorukov and Buettiker 2003 Phys. Rev. Lett. 91 157002). The approach is illustrated with two examples: (i) a normal-superconducting system, where the transformation is made between Bogoliubov-de Gennes quasi-particles and Cooper pairs, and (ii) a normal system, where the transformation is made between electron quasi-particles and electron-hole pairs. This is compared to a scheme where an effective two-particle state is derived from the manybody scattering state by a reduced density matrix approach

Robust Model Predictive Control Using Linear Matrix Inequalities for the Treatment of Asymmetric Output Constraints

Directory of Open Access Journals (Sweden)

Mariana Santos Matos Cavalca

2012-01-01

Full Text Available One of the main advantages of predictive control approaches is the capability of dealing explicitly with constraints on the manipulated and output variables. However, if the predictive control formulation does not consider model uncertainties, then the constraint satisfaction may be compromised. A solution for this inconvenience is to use robust model predictive control (RMPC strategies based on linear matrix inequalities (LMIs. However, LMI-based RMPC formulations typically consider only symmetric constraints. This paper proposes a method based on pseudoreferences to treat asymmetric output constraints in integrating SISO systems. Such technique guarantees robust constraint satisfaction and convergence of the state to the desired equilibrium point. A case study using numerical simulation indicates that satisfactory results can be achieved.

Rock-matrix diffusion in transport of salinity. Implementation in CONNECTFLOW

International Nuclear Information System (INIS)

Hoch, A.R.; Jackson, C.P.

2004-07-01

calculations were carried out for a Base Case without rock-matrix diffusion, but with the porosity taken to be all of the accessible porosity in the rock matrix, and for nine variants with different values of the rock-matrix diffusion parameters. In the calculations, piecewise linear interpolation was used for the residual pressure and the salinity, and piecewise constant interpolation was used for the groundwater density. Nodal quadrature helps to avoid so-called 'mass-matrix' ripples in the salinity resulting from the finite-element discretisation of the time derivative terms in the flow and transport equations. These changes make the numerical equations less non-linear and therefore easier to solve. In the sequential iteration scheme, at each time step: (i) the average density in each element is calculated from a suitable equation; (ii) the residual pressure at the end of the time step is calculated (using the calculated average density) from a discretised version of the steady-state flow equations; (iii) the salinity at the end of the time step is calculated from a discretised version of the salinity transport equation using the calculated average density and calculated flow. There are different variants of this scheme, in which a single cycle of the above calculations is carried out for each time step, or a fixed number of cycles is carried out, or the cycles are repeated until convergence is obtained for the non-linear equations at each time step. It was found that, for the realistic example, repeating the cycles until convergence was obtained required a small time step, leading to prohibitively long calculations. However, if the time-stepping scheme that involved only a single cycle for each time step was used, it was found to be possible to use much larger time steps, similar to those used in calculations for the model without rock-matrix diffusion. This scheme was therefore adopted for the calculations.With these changes, it proved to be possible to carry out

Linear reversible second-order cellular automata and their first-order matrix equivalents

International Nuclear Information System (INIS)

Macfarlane, A J

2004-01-01

Linear or one-dimensional reversible second-order cellular automata, exemplified by three cases named as RCA1-3, are introduced. Displays of their evolution in discrete time steps, t=0, 1, 2, ..., from their simplest initial states and on the basis of updating rules in modulo 2 arithmetic, are presented. In these, shaded and unshaded squares denote cells whose cell variables are equal to one and zero respectively. This paper is devoted to finding general formulas for, and explicit numerical evaluations of, the weights N(t) of the states or configurations of RCA1-3, i.e. the total number of shaded cells in tth line of their displays. This is achieved by means of the replacement of RCA1-3 by the equivalent linear first-order matrix automata MCA1-3, for which the cell variables are 2x2 matrices, instead of just numbers (element of Z 2 ) as for RCA1-3. MCA1-3 are tractable because it has been possible to generalize to them the heavy duty methods already well-developed for ordinary first-order cellular automata like those of Wolfram's Rules 90 and 150. While the automata MCA1-3 are thought to be of genuine interest in their own right, with untapped further mathematical potential, their treatment has been applied here to expediting derivation of a large body of general and explicit results for N(t) for RCA1-3. Amongst explicit results obtained are formulas also for each of RCA1-3 for the total weight of the configurations of the first 2 M times, M=0, 1, 2, ..

Mechanisms Affecting Population Density in Fragmented Habitat

Directory of Open Access Journals (Sweden)

Lutz Tischendorf

2005-06-01

Full Text Available We conducted a factorial simulation experiment to analyze the relative importance of movement pattern, boundary-crossing probability, and mortality in habitat and matrix on population density, and its dependency on habitat fragmentation, as well as inter-patch distance. We also examined how the initial response of a species to a fragmentation event may affect our observations of population density in post-fragmentation experiments. We found that the boundary-crossing probability from habitat to matrix, which partly determines the emigration rate, is the most important determinant for population density within habitat patches. The probability of crossing a boundary from matrix to habitat had a weaker, but positive, effect on population density. Movement behavior in habitat had a stronger effect on population density than movement behavior in matrix. Habitat fragmentation and inter-patch distance may have a positive or negative effect on population density. The direction of both effects depends on two factors. First, when the boundary-crossing probability from habitat to matrix is high, population density may decline with increasing habitat fragmentation. Conversely, for species with a high matrix-to-habitat boundary-crossing probability, population density may increase with increasing habitat fragmentation. Second, the initial distribution of individuals across the landscape: we found that habitat fragmentation and inter-patch distance were positively correlated with population density when individuals were distributed across matrix and habitat at the beginning of our simulation experiments. The direction of these relationships changed to negative when individuals were initially distributed across habitat only. Our findings imply that the speed of the initial response of organisms to habitat fragmentation events may determine the direction of observed relationships between habitat fragmentation and population density. The time scale of post

A comparative study of Kalman filter and Linear Matrix Inequality based H infinity filter for SPND delay compensation

International Nuclear Information System (INIS)

Tamboli, P.K.; Duttagupta, Siddhartha P.; Roy, Kallol

2016-01-01

Highlights: • Derivation for delay compensation algorithm using recursive Kalman filter. • Derivation for delay compensation algorithm using Linear Matrix Inequality based H infinity filter. • Process modeling suitable for delay compensation. • Dynamic tuning of the delay compensation algorithm for both Kalman and H infinity filter. • Simulations and trade-off curve for Kalman and H infinity filter. - Abstract: This paper deals with delay compensation of vanadium Self Powered Neutron Detectors (SPNDs) using Linear Matrix Inequality (LMI) based H-infinity filtering method and compares the results with Kalman filtering method. The entire study is established upon the framework of neutron flux estimation in large core Pressurized Heavy Water Reactor (PHWR) in which delayed SPNDs such as vanadium SPNDs are used as in-core flux monitoring detectors. The use of vanadium SPNDs are limited to 3-D flux mapping despite of providing better Signal to Noise Ratio as compared to other prompt SPNDs, due to their small prompt component in the signal. The use of an appropriate delay compensation technique has been always considered to be an effective strategy to build a prompt and accurate estimate of the neutron flux. We also indicate the noise-response trade-off curve for both the techniques. Since all the delay compensation algorithms always suffer from noise amplification, we propose an efficient adaptive parameter tuning technique for improving performance of the filtering algorithm against noise in the measurement.

Particles geometry influence in the thermal stress level in an SiC reinforced aluminum matrix composite considering the material non-linear behavior

International Nuclear Information System (INIS)

Miranda, Carlos A. de J.; Libardi, Rosani M.P.; Boari, Zoroastro de M.

2009-01-01

An analytical methodology was developed to predict the thermal stress level that occurs in a metallic matrix composite reinforced with SiC particles, when the temperature decreases from 600 deg C to 20 deg C during the fabrication process. This analytical development is based on the Eshelby method, dislocation mechanisms, and the Maxwell-Boltzmann distribution model. The material was assumed to have a linear elastic behavior. The analytical results from this formulation were verified against numerical linear analyses that were performed over a set of random non-uniform distribution of particles that covers a wide range of volumetric ratios. To stick with the analytical hypothesis, particles with round geometry were used. Each stress distribution, represented by the isostress curves at ΔT=-580 deg C, was analyzed with an image analyzer. A statistical procedure was applied to obtain the most probable thermal stress level. Analytical and numerical results compared very well. Plastic deformation as well as particle geometry can alter significantly the stress field in the material. To account for these effects, in this work, several numerical analyses were performed considering the non-linear behavior for the aluminum matrix and distinct particle geometries. Two distinct sets of data with were used. To allow a direct comparison, the first set has the same models (particle form, size and distribution) as used previously. The second set analyze quadrilateral particles and present very tight range of volumetric ratio, closer to what is found in actual SiC composites. A simple and fast algorithm was developed to analyze the new results. The comparison of these results with the previous ones shows, as expected, the strong influence of the elastic-plastic behavior of the aluminum matrix on the composite thermal stress distribution due to its manufacturing process and shows, also, a small influence of the particles geometry and volumetric ratio. (author)

Reduced density-matrix functional theory: Correlation and spectroscopy.

Science.gov (United States)

Di Sabatino, S; Berger, J A; Reining, L; Romaniello, P

2015-07-14

In this work, we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the calculation of total energies, occupation numbers, removal/addition energies, and spectral functions. We use the exactly solvable Hubbard dimer at 1/4 and 1/2 fillings as test systems. This allows us to analyze the underlying physics and to elucidate the origin of the observed trends. For comparison, we also report the results of the GW approximation, where the self-energy functional is approximated, but no further hypothesis is made concerning the approximations of the observables. In particular, we focus on the atomic limit, where the two sites of the dimer are pulled apart and electrons localize on either site with equal probability, unless a small perturbation is present: this is the regime of strong electron correlation. In this limit, using the Hubbard dimer at 1/2 filling with or without a spin-symmetry-broken ground state allows us to explore how degeneracies and spin-symmetry breaking are treated in RDMFT. We find that, within the used approximations, neither in RDMFT nor in GW, the signature of strong correlation is present, when looking at the removal/addition energies and spectral function from the spin-singlet ground state, whereas both give the exact result for the spin-symmetry broken case. Moreover, we show how the spectroscopic properties change from one spin structure to the other.

THE EFFECT OF DIAMETER ON THE MECHANICAL-PROPERTIES OF AMORPHOUS-CARBON FIBERS FROM LINEAR LOW-DENSITY POLYETHYLENE

NARCIS (Netherlands)

PENNING, JP; LAGCHER, R; PENNINGS, AJ

The mechanical properties of amorphous carbon fibers, derived from linear low density polyethylene strongly depend on the fibre diameter, which may be attributed to the presence of a skin/core structure in these fibres. High strength carbon fibres could thus be prepared by using thin precursor

A Method to Simulate Linear Stability of Impulsively Accelerated Density Interfaces in Ideal-MHD and Gas Dynamics

International Nuclear Information System (INIS)

Samtaney, Ravi

2009-01-01

We present a numerical method to solve the linear stability of impulsively accelerated density interfaces in two dimensions such as those arising in the Richtmyer-Meshkov instability. The method uses an Eulerian approach, and is based on an unwind method to compute the temporally evolving base state and a flux vector splitting method for the perturbations. The method is applicable to either gas dynamics or magnetohydrodynamics. Numerical examples are presented for cases in which a hydrodynamic shock interacts with a single or double density interface, and a doubly shocked single density interface. Convergence tests show that the method is spatially second order accurate for smooth flows, and between first and second order accurate for flows with shocks

Differential cross sections and spin density matrix elements for the reaction gamma p -> p omega

Energy Technology Data Exchange (ETDEWEB)

M. Williams, D. Applegate, M. Bellis, C.A. Meyer

2009-12-01

High-statistics differential cross sections and spin density matrix elements for the reaction gamma p -> p omega have been measured using the CLAS at Jefferson Lab for center-of-mass (CM) energies from threshold up to 2.84 GeV. Results are reported in 112 10-MeV wide CM energy bins, each subdivided into cos(theta_CM) bins of width 0.1. These are the most precise and extensive omega photoproduction measurements to date. A number of prominent structures are clearly present in the data. Many of these have not previously been observed due to limited statistics in earlier measurements.

Off-diagonal helicity density matrix elements for vector mesons produced in polarized e+e- processes

International Nuclear Information System (INIS)

Anselmino, M.; Murgia, F.; Quintairos, P.

1999-04-01

Final state q q-bar interactions give origin to non zero values of the off-diagonal element ρ 1,-1 of the helicity density matrix of vector mesons produced in e + e - annihilations, as confirmed by recent OPAL data on φ, D * and K * 's. New predictions are given for ρ 1,-1 of several mesons produced at large x E and small p T - i.e. collinear with the parent jet - in the annihilation of polarized 3 + and 3 - , the results depend strongly on the elementary dynamics and allow further non trivial tests of the standard model. (author)

Two linearization methods for atmospheric remote sensing

International Nuclear Information System (INIS)

Doicu, A.; Trautmann, T.

2009-01-01

We present two linearization methods for a pseudo-spherical atmosphere and general viewing geometries. The first approach is based on an analytical linearization of the discrete ordinate method with matrix exponential and incorporates two models for matrix exponential calculation: the matrix eigenvalue method and the Pade approximation. The second method referred to as the forward-adjoint approach is based on the adjoint radiative transfer for a pseudo-spherical atmosphere. We provide a compact description of the proposed methods as well as a numerical analysis of their accuracy and efficiency.

Density-matrix-functional calculations for matter in strong magnetic fields: Ground states of heavy atoms

DEFF Research Database (Denmark)

Johnsen, Kristinn; Yngvason, Jakob

1996-01-01

We report on a numerical study of the density matrix functional introduced by Lieb, Solovej, and Yngvason for the investigation of heavy atoms in high magnetic fields. This functional describes exactly the quantum mechanical ground state of atoms and ions in the limit when the nuclear charge Z...... and the electron number N tend to infinity with N/Z fixed, and the magnetic field B tends to infinity in such a way that B/Z4/3→∞. We have calculated electronic density profiles and ground-state energies for values of the parameters that prevail on neutron star surfaces and compared them with results obtained...... by other methods. For iron at B=1012 G the ground-state energy differs by less than 2% from the Hartree-Fock value. We have also studied the maximal negative ionization of heavy atoms in this model at various field strengths. In contrast to Thomas-Fermi type theories atoms can bind excess negative charge...

Three Interpretations of the Matrix Equation Ax = b

Science.gov (United States)

Larson, Christine; Zandieh, Michelle

2013-01-01

Many of the central ideas in an introductory undergraduate linear algebra course are closely tied to a set of interpretations of the matrix equation Ax = b (A is a matrix, x and b are vectors): linear combination interpretations, systems interpretations, and transformation interpretations. We consider graphic and symbolic representations for each,…

An experimental determination of the parameters describing the K/sup + / to pi /sup +/ pi /sup 0/ pi /sup 0/ decay matrix element

CERN Document Server

Braun, H; Erriquez, O; Martyn, H U; Renton, P B; Romano, F; Vilain, P; Waldren, D

1976-01-01

The matrix element of the three pion decay mode of the kaon is expressed in terms of Mandelstam variables. An analysis of the Dalitz plot density distribution gives information on the parameters of the expression. From an analysis of the decays of stopping K/sup +/ mesons involving neutral pions in the CERN heavy-liquid bubble chamber filled with a propane ethane mixture, it is concluded that the energy dependence of the decay matrix element is compatible with a linear behaviour. (3 refs).

Quantum phase transition by employing trace distance along with the density matrix renormalization group

International Nuclear Information System (INIS)

Luo, Da-Wei; Xu, Jing-Bo

2015-01-01

We use an alternative method to investigate the quantum criticality at zero and finite temperature using trace distance along with the density matrix renormalization group. It is shown that the average correlation measured by the trace distance between the system block and environment block in a DMRG sweep is able to detect the critical points of quantum phase transitions at finite temperature. As illustrative examples, we study spin-1 XXZ chains with uniaxial single-ion-type anisotropy and the Heisenberg spin chain with staggered coupling and external magnetic field. It is found that the trace distance shows discontinuity at the critical points of quantum phase transition and can be used as an indicator of QPTs

Analytical expression for a post-quench time evolution of the one-body density matrix of one-dimensional hard-core bosons

NARCIS (Netherlands)

De Nardis, J.; Caux, J.-S.

2014-01-01

We apply the logic of the quench action to give an exact analytical expression for the time evolution of the one-body density matrix after an interaction quench in the Lieb-Liniger model from the ground state of the free theory (BEC state) to the infinitely repulsive regime. In this limit there

Effects of Grafting Density on Block Polymer Self-Assembly: From Linear to Bottlebrush.

Science.gov (United States)

Lin, Tzu-Pin; Chang, Alice B; Luo, Shao-Xiong; Chen, Hsiang-Yun; Lee, Byeongdu; Grubbs, Robert H

2017-11-28

Grafting density is an important structural parameter that exerts significant influences over the physical properties of architecturally complex polymers. In this report, the physical consequences of varying the grafting density (z) were studied in the context of block polymer self-assembly. Well-defined block polymers spanning the linear, comb, and bottlebrush regimes (0 ≤ z ≤ 1) were prepared via grafting-through ring-opening-metathesis polymerization. ω-Norbornenyl poly(d,l-lactide) and polystyrene macromonomers were copolymerized with discrete comonomers in different feed ratios, enabling precise control over both the grafting density and molecular weight. Small-angle X-ray scattering experiments demonstrate that these graft block polymers self-assemble into long-range-ordered lamellar structures. For 17 series of block polymers with variable z, the scaling of the lamellar period with the total backbone degree of polymerization (d* ∼ N bb α ) was studied. The scaling exponent α monotonically decreases with decreasing z and exhibits an apparent transition at z ≈ 0.2, suggesting significant changes in the chain conformations. Comparison of two block polymer systems, one that is strongly segregated for all z (System I) and one that experiences weak segregation at low z (System II), indicates that the observed trends are primarily caused by the polymer architectures, not segregation effects. A model is proposed in which the characteristic ratio (C ∞ ), a proxy for the backbone stiffness, scales with N bb as a function of the grafting density: C ∞ ∼ N bb f(z) . The scaling behavior disclosed herein provides valuable insights into conformational changes with grafting density, thus introducing opportunities for block polymer and material design.

Linear density analysis of bone repair in rats using digital direct radiograph Análise de densidade linear para reparo ósseo em ratos utilizando radiografia digital direta

Directory of Open Access Journals (Sweden)

Ricardo de Oliveira Bozzo

2004-12-01

Full Text Available The objective of this study was to assess bone density measurements for analysis of repairing fractures in rats using direct digital radiography under Dexamethasone effects. Thirty (30 young adult male Wistar rats were used, with an average weight of 200g, which were submitted to general anesthetics by ethyl ether. One rib of each animal was fractured by surgical technique. The rats were divided into 2 groups, named Control group - intraperitoneal administration of saline solution 1 hour prior to operation, and Group 1: intraperitoneal administration of Dexamethasone 0.1mg/Kg of weight 1 hour prior to operation, and two postoperative doses every 12 hours. The animals were sacrificed at 2, 3, 4, 7 and 14 days. The parts containing the hemi-thorax with the fractured rib were removed and submitted to direct digital radiography, where the linear density of the two extremities of the fracture were analyzed by the Digora System. The results showed that in the control group and in Group 1 there was a gradual and significant increase in linear density. The method used made it feasible to supply data that were statistically significant in assessing the gain in bone density during the period of time analyzed. In conclusion, direct digital radiograph is useful for bone density analysis for fracture repairing. The dose of Dexamethasone was not sufficient to alter the gain in bone density at the extremities of fracture.O objetivo deste estudo foi analisar densidade linear utilizando o sistema de radiografia digital direta intrabucal para verificar o ganho de densidade óssea em fraturas de ratos sob os efeitos da Dexametasona. Trinta (30 ratos Wistar machos, adultos jóvens de 200 g em média foram usados. Os animais foram submetidos á anestesia geral por inalação de éter etílico e 01 costela de cada animal foi fraturada através de técnica cirúrgica. Os ratos foram divididos em grupos de 03 repetições para cada grupo em cada período de tempo

Mechanical and thermal properties of biocomposites from nonwoven industrial Fique fiber mats with Epoxy Resin and Linear Low Density Polyethylene

Science.gov (United States)

Hidalgo-Salazar, Miguel A.; Correa, Juan P.

2018-03-01

In this work Linear Low Density Polyethylene-nonwoven industrial Fique fiber mat (LLDPE-Fique) and Epoxy Resin-nonwoven industrial Fique fiber mat (EP-Fique) biocomposites were prepared using thermocompression and resin film infusion processes. Neat polymeric matrices and its biocomposites were tested following ASTM standards in order to evaluate tensile and flexural mechanical properties. Also, thermal behavior of these materials has been studied by differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA). Tensile and flexural test revealed that nonwoven Fique reinforced composites exhibited higher modulus and strength but lower deformation capability as compared with LLDPE and EP neat matrices. TG thermograms showed that nonwoven Fique fibers incorporation has an effect on the thermal stability of the composites. On the other hand, Fique fibers did not change the crystallization and melting processes of the LLDPE matrix but restricts the motion of EP macromolecules chains thus increases the Tg of the EP-Fique composite. Finally, this work opens the possibility of considering non-woven Fique fibers as a reinforcement material with a high potential for the manufacture of biocomposites for automotive applications. In addition to the processing test specimens, it was also possible to manufacture a part of LLDPE-Fique, and one part of EP-Fique.

Measurement of the spin density matrix for the $\\rho^0$, $K^{*0}(892)$ and $\\phi$ produced in $Z^0$ Decays

CERN Document Server

Abreu, P; Adye, T; Alekseev, G D; Alemany, R; Allport, P P; Almehed, S; Amaldi, Ugo; Amato, S; Andersson, P; Andreazza, A; Antilogus, P; Apel, W D; Arnoud, Y; Åsman, B; Augustin, J E; Augustinus, A; Baillon, Paul; Bambade, P; Barão, F; Barbi, M S; Barbiellini, Guido; Bardin, Dimitri Yuri; Barker, G; Baroncelli, A; Bärring, O; Bates, M J; Battaglia, Marco; Baubillier, M; Baudot, J; Becks, K H; Begalli, M; Beillière, P; Belokopytov, Yu A; Benvenuti, Alberto C; Bérat, C; Berggren, M; Bertini, D; Bertrand, D; Besançon, M; Bianchi, F; Bigi, M; Bilenky, S M; Billoir, P; Bizouard, M A; Bloch, D; Blume, M; Bonesini, M; Bonivento, W; Booth, P S L; Borgland, A W; Borisov, G; Bosio, C; Botner, O; Boudinov, E; Bouquet, B; Bourdarios, C; Bowcock, T J V; Bozzo, M; Branchini, P; Brand, K D; Brenke, T; Brenner, R A; Bricman, C; Brown, R C A; Brückman, P; Brunet, J M; Bugge, L; Buran, T; Burgsmüller, T; Buschmann, P; Cabrera, S; Caccia, M; Calvi, M; Camacho-Rozas, A J; Camporesi, T; Canale, V; Canepa, M; Cao, F; Carena, F; Carroll, L; Caso, Carlo; Castillo-Gimenez, M V; Cattai, A; Cavallo, F R; Chabaud, V; Chapkin, M M; Charpentier, P; Chaussard, L; Checchia, P; Chelkov, G A; Chen, M; Chierici, R; Chliapnikov, P V; Chochula, P; Chorowicz, V; Chudoba, J; Cindro, V; Collins, P; Contri, R; Cortina, E; Cosme, G; Cossutti, F; Cowell, J H; Crawley, H B; Crennell, D J; Crosetti, G; Cuevas-Maestro, J; Czellar, S; Dahm, J; D'Almagne, B; Dam, M; Damgaard, G; Dauncey, P D; Davenport, Martyn; Da Silva, W; Deghorain, A; Della Ricca, G; Delpierre, P A; Demaria, N; De Angelis, A; de Boer, Wim; De Brabandere, S; De Clercq, C; La Vaissière, C de; De Lotto, B; De Min, A; De Paula, L S; Dijkstra, H; Di Ciaccio, Lucia; Di Diodato, A; Djannati, A; Dolbeau, J; Doroba, K; Dracos, M; Drees, J; Drees, K A; Dris, M; Durand, J D; Edsall, D M; Ehret, R; Eigen, G; Ekelöf, T J C; Ekspong, Gösta; Elsing, M; Engel, J P; Erzen, B; Espirito-Santo, M C; Falk, E; Fanourakis, G K; Fassouliotis, D; Feindt, Michael; Fenyuk, A; Ferrari, P; Ferrer, A; Fichet, S; Filippas-Tassos, A; Firestone, A; Fischer, P A; Föth, H; Fokitis, E; Fontanelli, F; Formenti, F; Franek, B J; Frodesen, A G; Frühwirth, R; Fulda-Quenzer, F; Fuster, J A; Galloni, A; Gamba, D; Gandelman, M; García, C; García, J; Gaspar, C; Gasparini, U; Gavillet, P; Gazis, E N; Gelé, D; Gerber, J P; Gerdyukov, L N; Gokieli, R; Golob, B; Gonçalves, P; Gopal, Gian P; Gorn, L; Górski, M; Guz, Yu; Gracco, Valerio; Graziani, E; Green, C; Grefrath, A; Gris, P; Grosdidier, G; Grzelak, K; Günther, M; Guy, J; Hahn, F; Hahn, S; Hajduk, Z; Hallgren, A; Hamacher, K; Harris, F J; Hedberg, V; Henriques, R P; Hernández, J J; Herquet, P; Herr, H; Hessing, T L; Heuser, J M; Higón, E; Holmgren, S O; Holt, P J; Holthuizen, D J; Hoorelbeke, S; Houlden, M A; Hrubec, Josef; Huet, K; Hultqvist, K; Jackson, J N; Jacobsson, R; Jalocha, P; Janik, R; Jarlskog, C; Jarlskog, G; Jarry, P; Jean-Marie, B; Johansson, E K; Jönsson, L B; Jönsson, P E; Joram, Christian; Juillot, P; Kaiser, M; Kapusta, F; Karafasoulis, K; Katsanevas, S; Katsoufis, E C; Keränen, R; Khokhlov, Yu A; Khomenko, B A; Khovanskii, N N; King, B J; Kjaer, N J; Klapp, O; Klein, H; Kluit, P M; Knoblauch, D; Kokkinias, P; Koratzinos, M; Korcyl, K; Kostyukhin, V; Kourkoumelis, C; Kuznetsov, O; Krammer, Manfred; Kreuter, C; Kronkvist, I J; Krstic, J; Krumshtein, Z; Krupinski, W; Kubinec, P; Kucewicz, W; Kurvinen, K L; Lacasta, C; Laktineh, I; Lamsa, J; Lanceri, L; Lane, D W; Langefeld, P; Laugier, J P; Lauhakangas, R; Leder, Gerhard; Ledroit, F; Lefébure, V; Legan, C K; Leisos, A; Leitner, R; Lemonne, J; Lenzen, Georg; Lepeltier, V; Lesiak, T; Libby, J; Liko, D; Lipniacka, A; Lippi, I; Lörstad, B; Loken, J G; López, J M; Loukas, D; Lutz, P; Lyons, L; MacNaughton, J N; Maehlum, G; Mahon, J R; Maio, A; Malmgren, T G M; Malychev, V; Mandl, F; Marco, J; Marco, R P; Maréchal, B; Margoni, M; Marin, J C; Mariotti, C; Markou, A; Martínez-Rivero, C; Martínez-Vidal, F; Martí i García, S; Masik, J; Matorras, F; Matteuzzi, C; Matthiae, Giorgio; Mazzucato, M; McCubbin, M L; McKay, R; McNulty, R; McPherson, G; Medbo, J; Meroni, C; Meyer, S; Meyer, W T; Myagkov, A; Michelotto, M; Migliore, E; Mirabito, L; Mitaroff, Winfried A; Mjörnmark, U; Moa, T; Møller, R; Mönig, K; Monge, M R; Morettini, P; Müller, H; Münich, K; Mulders, M; Mundim, L M; Murray, W J; Muryn, B; Myatt, Gerald; Myklebust, T; Naraghi, F; Navarria, Francesco Luigi; Navas, S; Nawrocki, K; Negri, P; Némécek, S; Neumann, W; Neumeister, N; Nicolaidou, R; Nielsen, B S; Nieuwenhuizen, M; Nikolaenko, V; Nikolenko, M; Niss, P; Nomerotski, A; Normand, Ainsley; Nygren, A; Oberschulte-Beckmann, W; Obraztsov, V F; Olshevskii, A G; Onofre, A; Orava, Risto; Orazi, G; Österberg, K; Ouraou, A; Paganini, P; Paganoni, M; Pain, R; Palka, H; Papadopoulou, T D; Papageorgiou, K; Pape, L; Parkes, C; Parodi, F; Parzefall, U; Passeri, A; Pegoraro, M; Peralta, L; Pernegger, H; Pernicka, Manfred; Perrotta, A; Petridou, C; Petrolini, A; Phillips, H T; Piana, G; Pierre, F; Pimenta, M; Podobnik, T; Podobrin, O; Pol, M E; Polok, G; Poropat, P; Pozdnyakov, V; Privitera, P; Pukhaeva, N; Pullia, Antonio; Radojicic, D; Ragazzi, S; Rahmani, H; Ratoff, P N; Read, A L; Reale, M; Rebecchi, P; Redaelli, N G; Regler, Meinhard; Reid, D; Reinhardt, R; Renton, P B; Resvanis, L K; Richard, F; Rídky, J; Rinaudo, G; Røhne, O M; Romero, A; Ronchese, P; Roos, L; Rosenberg, E I; Rosinsky, P; Roudeau, Patrick; Rovelli, T; Ruhlmann-Kleider, V; Ruiz, A; Rybicki, K; Saarikko, H; Sacquin, Yu; Sadovskii, A; Sajot, G; Salt, J; Sannino, M; Schneider, H; Schwickerath, U; Schyns, M A E; Sciolla, G; Scuri, F; Seager, P; Sedykh, Yu; Segar, A M; Seitz, A; Sekulin, R L; Serbelloni, L; Shellard, R C; Sheridan, A; Siegrist, P; Silvestre, R; Simonetto, F; Sissakian, A N; Skaali, T B; Smadja, G; Smirnov, N; Smirnova, O G; Smith, G R; Sokolov, A; Solovyanov, O; Sosnowski, R; Souza-Santos, D; Spassoff, Tz; Spiriti, E; Sponholz, P; Squarcia, S; Stampfer, D; Stanescu, C; Stanic, S; Stapnes, Steinar; Stavitski, I; Stevenson, K; Stocchi, A; Strauss, J; Strub, R; Stugu, B; Szczekowski, M; Szeptycka, M; Tabarelli de Fatis, T; Tavernet, J P; Tegenfeldt, F; Terranova, F; Thomas, J; Tilquin, A; Timmermans, J; Tkatchev, L G; Todorov, T; Todorova, S; Toet, D Z; Tomaradze, A G; Tonazzo, A; Tortora, L; Tranströmer, G; Treille, D; Tristram, G; Trombini, A; Troncon, C; Tsirou, A L; Turluer, M L; Tyapkin, I A; Tyndel, M; Tzamarias, S; Überschär, B; Ullaland, O; Uvarov, V; Valenti, G; Vallazza, E; van Apeldoorn, G W; van Dam, P; Van Eldik, J; Van Lysebetten, A; Vassilopoulos, N; Vegni, G; Ventura, L; Venus, W A; Verbeure, F; Verlato, M; Vertogradov, L S; Vilanova, D; Vincent, P; Vitale, L; Vlasov, E; Vodopyanov, A S; Vrba, V; Wahlen, H; Walck, C; Weiser, C; Wetherell, Alan M; Wicke, D; Wickens, J H; Wielers, M; Wilkinson, G R; Williams, W S C; Winter, M; Witek, M; Wlodek, T; Yi, J; Yip, K; Yushchenko, O P; Zach, F; Zaitsev, A; Zalewska-Bak, A; Zalewski, Piotr; Zavrtanik, D; Zevgolatakos, E; Zimin, N I; Zucchelli, G C; Zumerle, G

1997-01-01

The spin density matrix elements for the $\\rho^0$, K$^{*0}(892)$ and $\\phi$ produced in hadronic Z$^0$ decays are measured in the DELPHI detector. There is no evidence for spin alignment of the K$^{*0}(892)$ and $\\phi$ in the region $x_p \\leq 0.3$ ($x_p = p/p_{beam}$), where $\\rho_{00} = 0.33 \\pm 0.05$ and $\\rho_{00} = 0.30 \\pm 0.04$, respectively. In the fragmentation region, $x_p \\geq 0.4$, there is some indication for spin alignment of the $\\rho^0$ and K$^{*0}(892)$, since $\\rho_{00} = 0.43 \\pm 0.05$ and $\\rho_{00} = 0.46 \\pm 0.08$, respectively. These values are compared with those found in meson-induced hadronic reactions. For the $\\phi$, $\\rho_{00} = 0.30 \\pm 0.04$ for $x_p \\geq 0.4$ and $0.55 \\pm 0.10$ for $x_p \\geq 0.7$. The off-diagonal spin density matrix element $\\rho_{1-1}$ is consistent with zero in all cases.

Correlation function for density perturbations in an expanding universe. I. Linear theory

International Nuclear Information System (INIS)

McClelland, J.; Silk, J.

1977-01-01

We derive analytic solutions for the evolution of linearized adiabatic spherically symmetric density perturbations and the two-point correlation function in two regimes of the early universe: the radiation-dominated regime prior to decoupling, and the matter-dominated regime after decoupling. The solutions are for an Einstein--de Sitter universe, and include pressure effects. In the radiation era, we find that individual spherically symmetric adiabatic density perturbations smaller than the Jeans length flow outward like water waves instead of oscillating as infinite plane waves. It seems likely that the only primordial structures on scales smaller than the maximum Jeans length which could survive are very regular waves such as infinite plane waves. However, structure does build up in the correlation function over distances comparable with the maximum Jeans length in the radiation regime, and could lead to the eventual formation of galaxy superclusters. This scale (approx.10 17 Ω -2 M/sub sun)/therefore provides a natural dimension for large-scale structure arising out of the early universe. A general technique is described for constructing solutions for the evolution of the two-point correlation function, and applied to study white noise and power-law initial conditions for primordial inhomogeneities

Matrix transformations and sequence spaces

International Nuclear Information System (INIS)

Nanda, S.

1983-06-01

In most cases the most general linear operator from one sequence space into another is actually given by an infinite matrix and therefore the theory of matrix transformations has always been of great interest in the study of sequence spaces. The study of general theory of matrix transformations was motivated by the special results in summability theory. This paper is a review article which gives almost all known results on matrix transformations. This also suggests a number of open problems for further study and will be very useful for research workers. (author)

Handling of computational in vitro/in vivo correlation problems by Microsoft Excel: IV. Generalized matrix analysis of linear compartment systems.

Science.gov (United States)

Langenbucher, Frieder

2005-01-01

A linear system comprising n compartments is completely defined by the rate constants between any of the compartments and the initial condition in which compartment(s) the drug is present at the beginning. The generalized solution is the time profiles of drug amount in each compartment, described by polyexponential equations. Based on standard matrix operations, an Excel worksheet computes the rate constants and the coefficients, finally the full time profiles for a specified range of time values.

Detection of density dependence requires density manipulations and calculation of lambda.

Science.gov (United States)

Fowler, N L; Overath, R Deborah; Pease, Craig M

2006-03-01

To investigate density-dependent population regulation in the perennial bunchgrass Bouteloua rigidiseta, we experimentally manipulated density by removing adults or adding seeds to replicate quadrats in a natural population for three annual intervals. We monitored the adjacent control quadrats for 14 annual intervals. We constructed a population projection matrix for each quadrat in each interval, calculated lambda, and did a life table response experiment (LTRE) analysis. We tested the effects of density upon lambda by comparing experimental and control quadrats, and by an analysis of the 15-year observational data set. As measured by effects on lambda and on N(t+1/Nt in the experimental treatments, negative density dependence was strong: the population was being effectively regulated. The relative contributions of different matrix elements to treatment effect on lambda differed among years and treatments; overall the pattern was one of small contributions by many different life cycle stages. In contrast, density dependence could not be detected using only the observational (control quadrats) data, even though this data set covered a much longer time span. Nor did experimental effects on separate matrix elements reach statistical significance. These results suggest that ecologists may fail to detect density dependence when it is present if they have only descriptive, not experimental, data, do not have data for the entire life cycle, or analyze life cycle components separately.

Two-step algorithm of generalized PAPA method applied to linear programming solution of dynamic matrix control

International Nuclear Information System (INIS)

Shimizu, Yoshiaki

1991-01-01

In recent complicated nuclear systems, there are increasing demands for developing highly advanced procedures for various problems-solvings. Among them keen interests have been paid on man-machine communications to improve both safety and economy factors. Many optimization methods have been good enough to elaborate on these points. In this preliminary note, we will concern with application of linear programming (LP) for this purpose. First we will present a new superior version of the generalized PAPA method (GEPAPA) to solve LP problems. We will then examine its effectiveness when applied to derive dynamic matrix control (DMC) as the LP solution. The approach is to aim at the above goal through a quality control of process that will appear in the system. (author)

Matrix groups for undergraduates

CERN Document Server

Tapp, Kristopher

2005-01-01

Matrix groups touch an enormous spectrum of the mathematical arena. This textbook brings them into the undergraduate curriculum. It makes an excellent one-semester course for students familiar with linear and abstract algebra and prepares them for a graduate course on Lie groups. Matrix Groups for Undergraduates is concrete and example-driven, with geometric motivation and rigorous proofs. The story begins and ends with the rotations of a globe. In between, the author combines rigor and intuition to describe basic objects of Lie theory: Lie algebras, matrix exponentiation, Lie brackets, and maximal tori.

International Conference on Matrix Analysis and its Applications 2015

CERN Document Server

2017-01-01

This volume presents recent advances in the field of matrix analysis based on contributions at the MAT-TRIAD 2015 conference. Topics covered include interval linear algebra and computational complexity, Birkhoff polynomial basis, tensors, graphs, linear pencils, K-theory and statistic inference, showing the ubiquity of matrices in different mathematical areas. With a particular focus on matrix and operator theory, statistical models and computation, the International Conference on Matrix Analysis and its Applications 2015, held in Coimbra, Portugal, was the sixth in a series of conferences. Applied and Computational Matrix Analysis will appeal to graduate students and researchers in theoretical and applied mathematics, physics and engineering who are seeking an overview of recent problems and methods in matrix analysis.

Characterization of injected linear low density polyethylene (LLDPE) irradiated by gamma-ray

International Nuclear Information System (INIS)

Oliveira, Ana C.F.; Parra, Duclerc F.; Ferreto, Helio F.R.; Lugao, Ademar B.

2013-01-01

The aim of this paper is to investigate of gamma irradiation effects on linear low density polyethylene (LLDPE) injected. Polymers processed by gamma radiation have new physical-chemical and mechanical properties. The ionizing radiation promotes chain scission and creates free radicals which can recombine, providing their annihilation, for crosslinking or branching. The polymer was irradiated with a source of 60 Co at doses of 5, 10, 20, 50 or 100 kGy at about 5 kGy s -1 rate, at room temperature. The changes in molecular structure of LLDPE were evaluated using melt flow index, gel fraction, differential scanning calorimetry (DSC), fourier transform infrared spectroscopy (FT-IR) and thermogravimetry analysis (TG). The results showed that the properties depend on dose irradiation. (author)

High density linear systems for fusion power

International Nuclear Information System (INIS)

Ellis, W.R.; Krakowski, R.A.

1975-01-01

The physics and technological limitations and uncertainties associated with the linear theta pinch are discussed in terms of a generalized energy balance, which has as its basis the ratio (Q/sub E/) of total electrical energy generated to net electrical energy consumed. Included in this total is the virtual energy of bred fissile fuel, if a hybrid blanket is used, as well as the actual of real energy deposited in the blanket by the fusion neutron. The advantages and disadvantages of the pulsed operation demanded by the linear theta pinch are also discussed

Global hybrids from the semiclassical atom theory satisfying the local density linear response.

Science.gov (United States)

Fabiano, Eduardo; Constantin, Lucian A; Cortona, Pietro; Della Sala, Fabio

2015-01-13

We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy in the semiclassical limit of many-electron neutral atoms and recover the full local density approximation (LDA) linear response. These XC functionals represent the hybrid versions of the APBE functional [Phys. Rev. Lett. 2011, 106, 186406] yet employing an additional correlation functional which uses the localization concept of the correlation energy density to improve the compatibility with the Hartree-Fock exchange as well as the coupling-constant-resolved XC potential energy. Broad energetic and structural testing, including thermochemistry and geometry, transition metal complexes, noncovalent interactions, gold clusters and small gold-molecule interfaces, as well as an analysis of the hybrid parameters, show that our construction is quite robust. In particular, our testing shows that the resulting hybrid, including 20% of Hartree-Fock exchange and named hAPBE, performs remarkably well for a broad palette of systems and properties, being generally better than popular hybrids (PBE0 and B3LYP). Semiempirical dispersion corrections are also provided.

Linear methods in band theory

DEFF Research Database (Denmark)

Andersen, O. Krogh

1975-01-01

of Korringa-Kohn-Rostoker, linear-combination-of-atomic-orbitals, and cellular methods; the secular matrix is linear in energy, the overlap integrals factorize as potential parameters and structure constants, the latter are canonical in the sense that they neither depend on the energy nor the cell volume...

Performance evaluation of matrix gradient coils.

Science.gov (United States)

Jia, Feng; Schultz, Gerrit; Testud, Frederik; Welz, Anna Masako; Weber, Hans; Littin, Sebastian; Yu, Huijun; Hennig, Jürgen; Zaitsev, Maxim

2016-02-01

In this paper, we present a new performance measure of a matrix coil (also known as multi-coil) from the perspective of efficient, local, non-linear encoding without explicitly considering target encoding fields. An optimization problem based on a joint optimization for the non-linear encoding fields is formulated. Based on the derived objective function, a figure of merit of a matrix coil is defined, which is a generalization of a previously known resistive figure of merit for traditional gradient coils. A cylindrical matrix coil design with a high number of elements is used to illustrate the proposed performance measure. The results are analyzed to reveal novel features of matrix coil designs, which allowed us to optimize coil parameters, such as number of coil elements. A comparison to a scaled, existing multi-coil is also provided to demonstrate the use of the proposed performance parameter. The assessment of a matrix gradient coil profits from using a single performance parameter that takes the local encoding performance of the coil into account in relation to the dissipated power.

Generalised Assignment Matrix Methodology in Linear Programming

Science.gov (United States)

Jerome, Lawrence

2012-01-01

Discrete Mathematics instructors and students have long been struggling with various labelling and scanning algorithms for solving many important problems. This paper shows how to solve a wide variety of Discrete Mathematics and OR problems using assignment matrices and linear programming, specifically using Excel Solvers although the same…

Relationship of Quantum Entanglement to Density Functional Theory

OpenAIRE

Rajagopal, A. K.; Rendell, R. W.

2005-01-01

The maximum von Neumann entropy principle subject to given constraints of mean values of some physical observables determines the density matrix. Similarly the stationary action principle in the case of time-dependent (dissipative) situations under similar constraints yields the density matrix. The free energy and measures of entanglement are expressed in terms of such a density matrix and thus define respective functionals of the mean values. In the light of several model calculations, it is...

Exploring linear algebra labs and projects with Mathematica

CERN Document Server

Arangala, Crista

2014-01-01

Matrix Operations Lab 0: An Introduction to Mathematica Lab 1: Matrix Basics and Operations Lab 2: A Matrix Representation of Linear Systems Lab 3: Powers, Inverses, and Special Matrices Lab 4: Graph Theory and Adjacency Matrices Lab 5: Permutations and Determinants Lab 6: 4 x 4 Determinants and Beyond Project Set 1 Invertibility Lab 7: Singular or Nonsingular? Why Singularity Matters Lab 8: Mod It Out, Matrices with Entries in ZpLab 9: It's a Complex World Lab 10: Declaring Independence: Is It Linear? Project Set 2 Vector Spaces Lab 11: Vector Spaces and SubspacesLab 12: Basing It All on Just a Few Vectors Lab 13: Linear Transformations Lab 14: Eigenvalues and Eigenspaces Lab 15: Markov Chains, An Application of Eigenvalues Project Set 3 Orthogonality Lab 16: Inner Product Spaces Lab 17: The Geometry of Vector and Inner Product SpacesLab 18: Orthogonal Matrices, QR Decomposition, and Least Squares Regression Lab 19: Symmetric Matrices and Quadratic Forms Project Set 4 Matrix Decomposition with Applications L...

Non-linear optical materials

CERN Document Server

Saravanan, R

2018-01-01

Non-linear optical materials have widespread and promising applications, but the efforts to understand the local structure, electron density distribution and bonding is still lacking. The present work explores the structural details, the electron density distribution and the local bond length distribution of some non-linear optical materials. It also gives estimation of the optical band gap, the particle size, crystallite size, and the elemental composition from UV-Visible analysis, SEM, XRD and EDS of some non-linear optical materials respectively.

Reduction effect of neutral density on the excitation of turbulent drift waves in a linear magnetized plasma with flow

International Nuclear Information System (INIS)

Saitou, Y.; Yonesu, A.; Shinohara, S.; Ignatenko, M. V.; Kasuya, N.; Kawaguchi, M.; Terasaka, K.; Nishijima, T.; Nagashima, Y.; Kawai, Y.; Yagi, M.; Itoh, S.-I.; Azumi, M.; Itoh, K.

2007-01-01

The importance of reducing the neutral density to reach strong drift wave turbulence is clarified from the results of the extended magnetohydrodynamics and Monte Carlo simulations in a linear magnetized plasma. An upper bound of the neutral density relating to the ion-neutral collision frequency for the excitation of drift wave instability is shown, and the necessary flow velocity to excite this instability is also estimated from the neutral distributions. Measurements of the Mach number and the electron density distributions using Mach probe in the large mirror device (LMD) of Kyushu University [S. Shinohara et al., Plasma Phys. Control. Fusion 37, 1015 (1995)] are reported as well. The obtained results show a controllability of the neutral density and provide the basis for neutral density reduction and a possibility to excite strong drift wave turbulence in the LMD

An Explicit Consistent Geometric Stiffness Matrix for the DKT Element

Directory of Open Access Journals (Sweden)

Eliseu Lucena Neto

Full Text Available Abstract A large number of references dealing with the geometric stiffness matrix of the DKT finite element exist in the literature, where nearly all of them adopt an inconsistent form. While such a matrix may be part of the element to treat nonlinear problems in general, it is of crucial importance for linearized buckling analysis. The present work seems to be the first to obtain an explicit expression for this matrix in a consistent way. Numerical results on linear buckling of plates assess the element performance either with the proposed explicit consistent matrix, or with the most commonly used inconsistent matrix.

Simulations of nanocrystals under pressure: Combining electronic enthalpy and linear-scaling density-functional theory

Energy Technology Data Exchange (ETDEWEB)

Corsini, Niccolò R. C., E-mail: niccolo.corsini@imperial.ac.uk; Greco, Andrea; Haynes, Peter D. [Department of Physics and Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Hine, Nicholas D. M. [Department of Physics and Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Cavendish Laboratory, J. J. Thompson Avenue, Cambridge CB3 0HE (United Kingdom); Molteni, Carla [Department of Physics, King' s College London, Strand, London WC2R 2LS (United Kingdom)

2013-08-28

We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure. Based on a definition of the system volume as that enclosed within an electronic density isosurface [M. Cococcioni, F. Mauri, G. Ceder, and N. Marzari, Phys. Rev. Lett.94, 145501 (2005)], it supports both geometry optimizations and molecular dynamics simulations. We introduce an approach for calibrating the parameters defining the volume in the context of geometry optimizations and discuss their significance. Results in good agreement with simulations using explicit solvents are obtained, validating our approach. Size-dependent pressure-induced structural transformations and variations in the energy gap of hydrogenated silicon nanocrystals are investigated, including one comparable in size to recent experiments. A detailed analysis of the polyamorphic transformations reveals three types of amorphous structures and their persistence on depressurization is assessed.

Changes in subchondral bone mineral density and collagen matrix organization in growing horses.

Science.gov (United States)

Holopainen, Jaakko T; Brama, Pieter A J; Halmesmäki, Esa; Harjula, Terhi; Tuukkanen, Juha; van Weeren, P René; Helminen, Heikki J; Hyttinen, Mika M

2008-12-01

The effects of growth and maturation on the mineral deposition and the collagen framework of equine subchondral bone (SCB) were studied. Osteochondral specimens (diameter 6 mm) from the left metacarpophalangeal joint of 5-(n=8), 11-(n=8) and 18-month-old (n=6) horses were investigated at two differently loaded sites (Site 1 (S1): intermittent peak loading; Site 2 (S2): habitual loading). The SCB mineral density (BMD) was measured with peripheral quantitative computer tomography (pQCT), and the data were adjusted against the volume fraction (Vv) of the bone extracellular matrix (ECM). Polarised light microscopy (PLM) was used to analyze the Vv, the collagen fibril parallelism index and the orientation angle distribution in two fractions (1 mm/fraction) beneath the osteochondral junction of the SCB. PLM analysis was made along two randomly selected perpendicularly oriented vertical sections to measure the tissue anisotropy in the x-, y-, and z-directions. The BMD of SCB at S1 and S2 increased significantly during maturation. At the same time, the Vv of the ECM increased even more. This meant that the Vv-adjusted BMD decreased. There were no significant differences between sites. The basic collagen fibril framework of SCB seems to be established already at the age of 5 months. During maturation, the extracellular matrix underwent a decrease in collagen fibril parallelism but no changes in collagen orientation. The variation was negligible in the collagen network estimates in the two section planes. Growth and maturation induce significant changes in the equine SCB. The BMD increase in SCB is primarily due to the growth of bone volume and not to any increase in mineral deposition. An increase in weight-bearing appears to greatly affect the BMD and the volume of the extracellular matrix. Growth and maturation induce a striking change in collagen fibril parallelism but not in fibril orientation. The structural anisotropy of the subchondral bone is significant along the

Investigation of the alpha cluster model and the density matrix expansion in ion-ion collision

International Nuclear Information System (INIS)

Rashdan, M.B.M.

1986-01-01

This thesis deals with the investigation of the alpha cluster model (ACM) of brink and studies of the accuracy of the density matrix expansion (DME) approximation in deriving the real part of the ion-ion optical potential. the ACM is applied to calculate the inelastic 0 1 + →2 1 + charge form factor for electron scattering by 12 C to investigate the validity of this model for 12 C nucleus. it is found that the experimental curve can be fitted over the entire range of the momentum transfer by a generator - coordinate state for the 2 1 + state that consist of a superposition of two triangular ACM states with two different cluster separations and the same oscillator parameter

A convex optimization approach for solving large scale linear systems

Directory of Open Access Journals (Sweden)

Debora Cores

2017-01-01

Full Text Available The well-known Conjugate Gradient (CG method minimizes a strictly convex quadratic function for solving large-scale linear system of equations when the coefficient matrix is symmetric and positive definite. In this work we present and analyze a non-quadratic convex function for solving any large-scale linear system of equations regardless of the characteristics of the coefficient matrix. For finding the global minimizers, of this new convex function, any low-cost iterative optimization technique could be applied. In particular, we propose to use the low-cost globally convergent Spectral Projected Gradient (SPG method, which allow us to extend this optimization approach for solving consistent square and rectangular linear system, as well as linear feasibility problem, with and without convex constraints and with and without preconditioning strategies. Our numerical results indicate that the new scheme outperforms state-of-the-art iterative techniques for solving linear systems when the symmetric part of the coefficient matrix is indefinite, and also for solving linear feasibility problems.

Linear Parametric Sensitivity Analysis of the Constraint Coefficient Matrix in Linear Programs

NARCIS (Netherlands)

R.A. Zuidwijk (Rob)

2005-01-01

textabstractSensitivity analysis is used to quantify the impact of changes in the initial data of linear programs on the optimal value. In particular, parametric sensitivity analysis involves a perturbation analysis in which the effects of small changes of some or all of the initial data on an

An MCMC method for the evaluation of the Fisher information matrix for non-linear mixed effect models.

Science.gov (United States)

Riviere, Marie-Karelle; Ueckert, Sebastian; Mentré, France

2016-10-01

Non-linear mixed effect models (NLMEMs) are widely used for the analysis of longitudinal data. To design these studies, optimal design based on the expected Fisher information matrix (FIM) can be used instead of performing time-consuming clinical trial simulations. In recent years, estimation algorithms for NLMEMs have transitioned from linearization toward more exact higher-order methods. Optimal design, on the other hand, has mainly relied on first-order (FO) linearization to calculate the FIM. Although efficient in general, FO cannot be applied to complex non-linear models and with difficulty in studies with discrete data. We propose an approach to evaluate the expected FIM in NLMEMs for both discrete and continuous outcomes. We used Markov Chain Monte Carlo (MCMC) to integrate the derivatives of the log-likelihood over the random effects, and Monte Carlo to evaluate its expectation w.r.t. the observations. Our method was implemented in R using Stan, which efficiently draws MCMC samples and calculates partial derivatives of the log-likelihood. Evaluated on several examples, our approach showed good performance with relative standard errors (RSEs) close to those obtained by simulations. We studied the influence of the number of MC and MCMC samples and computed the uncertainty of the FIM evaluation. We also compared our approach to Adaptive Gaussian Quadrature, Laplace approximation, and FO. Our method is available in R-package MIXFIM and can be used to evaluate the FIM, its determinant with confidence intervals (CIs), and RSEs with CIs. © The Author 2016. Published by Oxford University Press. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

Linear response to long wavelength fluctuations using curvature simulations

Energy Technology Data Exchange (ETDEWEB)

Baldauf, Tobias; Zaldarriaga, Matias [School of Natural Sciences, Institute for Advanced Study, Princeton, NJ (United States); Seljak, Uroš [Physics Department, Astronomy Department and Lawrence Berkeley National Laboratory, University of California, Berkeley, CA (United States); Senatore, Leonardo, E-mail: baldauf@ias.edu, E-mail: useljak@berkeley.edu, E-mail: senatore@stanford.edu, E-mail: matiasz@ias.edu [Stanford Institute for Theoretical Physics, Stanford University, Stanford, CA (United States)

2016-09-01

We study the local response to long wavelength fluctuations in cosmological N -body simulations, focusing on the matter and halo power spectra, halo abundance and non-linear transformations of the density field. The long wavelength mode is implemented using an effective curved cosmology and a mapping of time and distances. The method provides an alternative, more direct, way to measure the isotropic halo biases. Limiting ourselves to the linear case, we find generally good agreement between the biases obtained from the curvature method and the traditional power spectrum method at the level of a few percent. We also study the response of halo counts to changes in the variance of the field and find that the slope of the relation between the responses to density and variance differs from the naïve derivation assuming a universal mass function by approximately 8–20%. This has implications for measurements of the amplitude of local non-Gaussianity using scale dependent bias. We also analyze the halo power spectrum and halo-dark matter cross-spectrum response to long wavelength fluctuations and derive second order halo bias from it, as well as the super-sample variance contribution to the galaxy power spectrum covariance matrix.

ORACLS: A system for linear-quadratic-Gaussian control law design

Science.gov (United States)

Armstrong, E. S.

1978-01-01

A modern control theory design package (ORACLS) for constructing controllers and optimal filters for systems modeled by linear time-invariant differential or difference equations is described. Numerical linear-algebra procedures are used to implement the linear-quadratic-Gaussian (LQG) methodology of modern control theory. Algorithms are included for computing eigensystems of real matrices, the relative stability of a matrix, factored forms for nonnegative definite matrices, the solutions and least squares approximations to the solutions of certain linear matrix algebraic equations, the controllability properties of a linear time-invariant system, and the steady state covariance matrix of an open-loop stable system forced by white noise. Subroutines are provided for solving both the continuous and discrete optimal linear regulator problems with noise free measurements and the sampled-data optimal linear regulator problem. For measurement noise, duality theory and the optimal regulator algorithms are used to solve the continuous and discrete Kalman-Bucy filter problems. Subroutines are also included which give control laws causing the output of a system to track the output of a prescribed model.

Variational optimization algorithms for uniform matrix product states

Science.gov (United States)

Zauner-Stauber, V.; Vanderstraeten, L.; Fishman, M. T.; Verstraete, F.; Haegeman, J.

2018-01-01

We combine the density matrix renormalization group (DMRG) with matrix product state tangent space concepts to construct a variational algorithm for finding ground states of one-dimensional quantum lattices in the thermodynamic limit. A careful comparison of this variational uniform matrix product state algorithm (VUMPS) with infinite density matrix renormalization group (IDMRG) and with infinite time evolving block decimation (ITEBD) reveals substantial gains in convergence speed and precision. We also demonstrate that VUMPS works very efficiently for Hamiltonians with long-range interactions and also for the simulation of two-dimensional models on infinite cylinders. The new algorithm can be conveniently implemented as an extension of an already existing DMRG implementation.

Cortical Matrix Mineral Density Measured Non-invasively in Pre- and Postmenopausal Women and a Woman with Vitamin D Dependent Rickets.

Science.gov (United States)

Chiang, Cherie Y; Zebaze, Roger; Wang, Xiao-Fang; Ghasem-Zadeh, Ali; Zajac, Jeffrey D; Seeman, Ego

2018-02-28

Reduced bone mineral density (BMD) may be due to reduced mineralized bone matrix volume, incomplete secondary mineralization or reduced primary mineralization. As bone biopsy is invasive, we hypothesized that non-invasive image acquisition at high resolution can accurately quantify matrix mineral density (MMD). Quantification of MMD was confined to voxels attenuation photons above 80% of that produced by fully mineralized bone matrix because attenuation at this level is due to variation in mineralization not porosity. To assess accuracy, 9 cadaveric distal radii were imaged at a voxel size of 82 microns using high resolution peripheral quantitative computed tomography (HR-pQCT, XtremeCT, Scanco Medical AG, Switzerland) and compared with VivaCT 40 (µCT) at 19 microns voxel size. Associations between MMD and porosity were studied in 94 heathy vitamin D replete pre-menopausal, 77 post-menopausal women, and in a 27 year-old woman with vitamin-D Dependent Rickets (VDDR). Microstructure and MMD were quantified using StrAx (StraxCorp, Melbourne, Australia). MMD measured by HR-pQCT and µCT correlated (R = 0.87; p woman with VDDR, MMD was 5.6 SD lower, and porosity was 5.6 SD higher, than the respective trait means in premenopausal women. BMD was reduced (Z scores femoral neck - 4.3 SD, lumbar spine - 3.8 SD). Low radiation HR-pQCT may facilitate non-invasive quantification of bone's MMD and microstructure in health, disease and during treatment. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.

Identification and mapping of linear antibody epitopes in human serum albumin using high-density Peptide arrays.

Directory of Open Access Journals (Sweden)

Lajla Bruntse Hansen

Full Text Available We have recently developed a high-density photolithographic, peptide array technology with a theoretical upper limit of 2 million different peptides per array of 2 cm(2. Here, we have used this to perform complete and exhaustive analyses of linear B cell epitopes of a medium sized protein target using human serum albumin (HSA as an example. All possible overlapping 15-mers from HSA were synthesized and probed with a commercially available polyclonal rabbit anti-HSA antibody preparation. To allow for identification of even the weakest epitopes and at the same time perform a detailed characterization of key residues involved in antibody binding, the array also included complete single substitution scans (i.e. including each of the 20 common amino acids at each position of each 15-mer peptide. As specificity controls, all possible 15-mer peptides from bovine serum albumin (BSA and from rabbit serum albumin (RSA were included as well. The resulting layout contained more than 200.000 peptide fields and could be synthesized in a single array on a microscope slide. More than 20 linear epitope candidates were identified and characterized at high resolution i.e. identifying which amino acids in which positions were needed, or not needed, for antibody interaction. As expected, moderate cross-reaction with some peptides in BSA was identified whereas no cross-reaction was observed with peptides from RSA. We conclude that high-density peptide microarrays are a very powerful methodology to identify and characterize linear antibody epitopes, and should advance detailed description of individual specificities at the single antibody level as well as serologic analysis at the proteome-wide level.

Identification and mapping of linear antibody epitopes in human serum albumin using high-density Peptide arrays.

Science.gov (United States)

Hansen, Lajla Bruntse; Buus, Soren; Schafer-Nielsen, Claus

2013-01-01

We have recently developed a high-density photolithographic, peptide array technology with a theoretical upper limit of 2 million different peptides per array of 2 cm(2). Here, we have used this to perform complete and exhaustive analyses of linear B cell epitopes of a medium sized protein target using human serum albumin (HSA) as an example. All possible overlapping 15-mers from HSA were synthesized and probed with a commercially available polyclonal rabbit anti-HSA antibody preparation. To allow for identification of even the weakest epitopes and at the same time perform a detailed characterization of key residues involved in antibody binding, the array also included complete single substitution scans (i.e. including each of the 20 common amino acids) at each position of each 15-mer peptide. As specificity controls, all possible 15-mer peptides from bovine serum albumin (BSA) and from rabbit serum albumin (RSA) were included as well. The resulting layout contained more than 200.000 peptide fields and could be synthesized in a single array on a microscope slide. More than 20 linear epitope candidates were identified and characterized at high resolution i.e. identifying which amino acids in which positions were needed, or not needed, for antibody interaction. As expected, moderate cross-reaction with some peptides in BSA was identified whereas no cross-reaction was observed with peptides from RSA. We conclude that high-density peptide microarrays are a very powerful methodology to identify and characterize linear antibody epitopes, and should advance detailed description of individual specificities at the single antibody level as well as serologic analysis at the proteome-wide level.

The Growing Importance of Linear Algebra in Undergraduate Mathematics.

Science.gov (United States)

Tucker, Alan

1993-01-01

Discusses the theoretical and practical importance of linear algebra. Presents a brief history of linear algebra and matrix theory and describes the place of linear algebra in the undergraduate curriculum. (MDH)

An optimally weighted estimator of the linear power spectrum disentangling the growth of density perturbations across galaxy surveys

International Nuclear Information System (INIS)

Sorini, D.

2017-01-01

Measuring the clustering of galaxies from surveys allows us to estimate the power spectrum of matter density fluctuations, thus constraining cosmological models. This requires careful modelling of observational effects to avoid misinterpretation of data. In particular, signals coming from different distances encode information from different epochs. This is known as ''light-cone effect'' and is going to have a higher impact as upcoming galaxy surveys probe larger redshift ranges. Generalising the method by Feldman, Kaiser and Peacock (1994) [1], I define a minimum-variance estimator of the linear power spectrum at a fixed time, properly taking into account the light-cone effect. An analytic expression for the estimator is provided, and that is consistent with the findings of previous works in the literature. I test the method within the context of the Halofit model, assuming Planck 2014 cosmological parameters [2]. I show that the estimator presented recovers the fiducial linear power spectrum at present time within 5% accuracy up to k ∼ 0.80 h Mpc −1 and within 10% up to k ∼ 0.94 h Mpc −1 , well into the non-linear regime of the growth of density perturbations. As such, the method could be useful in the analysis of the data from future large-scale surveys, like Euclid.

Linear-control-based synchronization of coexisting attractor networks with time delays

International Nuclear Information System (INIS)

Yun-Zhong, Song

2010-01-01

This paper introduces the concept of linear-control-based synchronization of coexisting attractor networks with time delays. Within the new framework, closed loop control for each dynamic node is realized through linear state feedback around its own arena in a decentralized way, where the feedback matrix is determined through consideration of the coordination of the node dynamics, the inner connected matrix and the outer connected matrix. Unlike previously existing results, the feedback gain matrix here is decoupled from the inner matrix; this not only guarantees the flexible choice of the gain matrix, but also leaves much space for inner matrix configuration. Synchronization of coexisting attractor networks with time delays is made possible in virtue of local interaction, which works in a distributed way between individual neighbours, and the linear feedback control for each node. Provided that the network is connected and balanced, synchronization will come true naturally, where theoretical proof is given via a Lyapunov function. For completeness, several illustrative examples are presented to further elucidate the novelty and efficacy of the proposed scheme. (general)

Two-Link Flexible Manipulator Control Using Sliding Mode Control Based Linear Matrix Inequality

Science.gov (United States)

Zulfatman; Marzuki, Mohammad; Alif Mardiyah, Nur

2017-04-01

Two-link flexible manipulator is a manipulator robot which at least one of its arms is made of lightweight material and not rigid. Flexible robot manipulator has some advantages over the rigid robot manipulator, such as lighter, requires less power and costs, and to result greater payload. However, suitable control algorithm to maintain the two-link flexible robot manipulator in accurate positioning is very challenging. In this study, sliding mode control (SMC) was employed as robust control algorithm due to its insensitivity on the system parameter variations and the presence of disturbances when the system states are sliding on a sliding surface. SMC algorithm was combined with linear matrix inequality (LMI), which aims to reduce the effects of chattering coming from the oscillation of the state during sliding on the sliding surface. Stability of the control algorithm is guaranteed by Lyapunov function candidate. Based on simulation works, SMC based LMI resulted in better performance improvements despite the disturbances with significant chattering reduction. This was evident from the decline of the sum of squared tracking error (SSTE) and the sum of squared of control input (SSCI) indexes respectively 25.4% and 19.4%.

Perturbation analysis of nonlinear matrix population models

Directory of Open Access Journals (Sweden)

Hal Caswell

2008-03-01

Full Text Available Perturbation analysis examines the response of a model to changes in its parameters. It is commonly applied to population growth rates calculated from linear models, but there has been no general approach to the analysis of nonlinear models. Nonlinearities in demographic models may arise due to density-dependence, frequency-dependence (in 2-sex models, feedback through the environment or the economy, and recruitment subsidy due to immigration, or from the scaling inherent in calculations of proportional population structure. This paper uses matrix calculus to derive the sensitivity and elasticity of equilibria, cycles, ratios (e.g. dependency ratios, age averages and variances, temporal averages and variances, life expectancies, and population growth rates, for both age-classified and stage-classified models. Examples are presented, applying the results to both human and non-human populations.

Unraveling multi-spin effects in rotational resonance nuclear magnetic resonance using effective reduced density matrix theory

International Nuclear Information System (INIS)

SivaRanjan, Uppala; Ramachandran, Ramesh

2014-01-01

A quantum-mechanical model integrating the concepts of reduced density matrix and effective Hamiltonians is proposed to explain the multi-spin effects observed in rotational resonance (R 2 ) nuclear magnetic resonance (NMR) experiments. Employing this approach, the spin system of interest is described in a reduced subspace inclusive of its coupling to the surroundings. Through suitable model systems, the utility of our theory is demonstrated and verified with simulations emerging from both analytic and numerical methods. The analytic results presented in this article provide an accurate description/interpretation of R 2 experimental results and could serve as a test-bed for distinguishing coherent/incoherent effects in solid-state NMR

Unraveling multi-spin effects in rotational resonance nuclear magnetic resonance using effective reduced density matrix theory

Energy Technology Data Exchange (ETDEWEB)

SivaRanjan, Uppala; Ramachandran, Ramesh, E-mail: rramesh@iisermohali.ac.in [Department of Chemical Sciences, Indian Institute of Science Education and Research (IISER) Mohali, Sector 81, Manauli, P.O. Box-140306, Mohali, Punjab (India)

2014-02-07

A quantum-mechanical model integrating the concepts of reduced density matrix and effective Hamiltonians is proposed to explain the multi-spin effects observed in rotational resonance (R{sup 2}) nuclear magnetic resonance (NMR) experiments. Employing this approach, the spin system of interest is described in a reduced subspace inclusive of its coupling to the surroundings. Through suitable model systems, the utility of our theory is demonstrated and verified with simulations emerging from both analytic and numerical methods. The analytic results presented in this article provide an accurate description/interpretation of R{sup 2} experimental results and could serve as a test-bed for distinguishing coherent/incoherent effects in solid-state NMR.

Mechanical and thermal properties of biocomposites from nonwoven industrial Fique fiber mats with Epoxy Resin and Linear Low Density Polyethylene

Directory of Open Access Journals (Sweden)

Miguel A. Hidalgo-Salazar

2018-03-01

Full Text Available In this work Linear Low Density Polyethylene-nonwoven industrial Fique fiber mat (LLDPE-Fique and Epoxy Resin-nonwoven industrial Fique fiber mat (EP-Fique biocomposites were prepared using thermocompression and resin film infusion processes. Neat polymeric matrices and its biocomposites were tested following ASTM standards in order to evaluate tensile and flexural mechanical properties. Also, thermal behavior of these materials has been studied by differential scanning calorimetry (DSC and thermogravimetric analysis (TGA. Tensile and flexural test revealed that nonwoven Fique reinforced composites exhibited higher modulus and strength but lower deformation capability as compared with LLDPE and EP neat matrices. TG thermograms showed that nonwoven Fique fibers incorporation has an effect on the thermal stability of the composites. On the other hand, Fique fibers did not change the crystallization and melting processes of the LLDPE matrix but restricts the motion of EP macromolecules chains thus increases the Tg of the EP-Fique composite. Finally, this work opens the possibility of considering non-woven Fique fibers as a reinforcement material with a high potential for the manufacture of biocomposites for automotive applications. In addition to the processing test specimens, it was also possible to manufacture a part of LLDPE-Fique, and one part of EP-Fique. Keywords: Biocomposites, Natural materials, Nonwoven Fique fiber mat, LLDPE, Epoxy Resin

Modeling of the thermal physical process and study on the reliability of linear energy density for selective laser melting

Science.gov (United States)

Xiang, Zhaowei; Yin, Ming; Dong, Guanhua; Mei, Xiaoqin; Yin, Guofu

2018-06-01

A finite element model considering volume shrinkage with powder-to-dense process of powder layer in selective laser melting (SLM) is established. Comparison between models that consider and do not consider volume shrinkage or powder-to-dense process is carried out. Further, parametric analysis of laser power and scan speed is conducted and the reliability of linear energy density as a design parameter is investigated. The results show that the established model is an effective method and has better accuracy allowing for the temperature distribution, and the length and depth of molten pool. The maximum temperature is more sensitive to laser power than scan speed. The maximum heating rate and cooling rate increase with increasing scan speed at constant laser power and increase with increasing laser power at constant scan speed as well. The simulation results and experimental result reveal that linear energy density is not always reliable using as a design parameter in the SLM.

A turbulent mixing Reynolds stress model fitted to match linear interaction analysis predictions

International Nuclear Information System (INIS)

Griffond, J; Soulard, O; Souffland, D

2010-01-01

To predict the evolution of turbulent mixing zones developing in shock tube experiments with different gases, a turbulence model must be able to reliably evaluate the production due to the shock-turbulence interaction. In the limit of homogeneous weak turbulence, 'linear interaction analysis' (LIA) can be applied. This theory relies on Kovasznay's decomposition and allows the computation of waves transmitted or produced at the shock front. With assumptions about the composition of the upstream turbulent mixture, one can connect the second-order moments downstream from the shock front to those upstream through a transfer matrix, depending on shock strength. The purpose of this work is to provide a turbulence model that matches LIA results for the shock-turbulent mixture interaction. Reynolds stress models (RSMs) with additional equations for the density-velocity correlation and the density variance are considered here. The turbulent states upstream and downstream from the shock front calculated with these models can also be related through a transfer matrix, provided that the numerical implementation is based on a pseudo-pressure formulation. Then, the RSM should be modified in such a way that its transfer matrix matches the LIA one. Using the pseudo-pressure to introduce ad hoc production terms, we are able to obtain a close agreement between LIA and RSM matrices for any shock strength and thus improve the capabilities of the RSM.

Taming the pion condensation in QCD at finite baryon density: a numerical test in a random matrix model

Energy Technology Data Exchange (ETDEWEB)

Aoki, Sinya [Yukawa Institute for Theoretical Physics, Kyoto University,Kitashirakawa Oiwakecho, Sakyo-ku, Kyoto 606-8502 (Japan); Hanada, Masanori [Stanford Institute for Theoretical Physics, Stanford University,Stanford, CA 94305 (United States); Yukawa Institute for Theoretical Physics, Kyoto University,Kitashirakawa Oiwakecho, Sakyo-ku, Kyoto 606-8502 (Japan); The Hakubi Center for Advanced Research, Kyoto University,Yoshida Ushinomiyacho, Sakyo-ku, Kyoto 606-8501 (Japan); Nakamura, Atsushi [Research Institute for Information Science and Education, Hiroshima University,Higashi-Hiroshima 739-8527 (Japan)

2015-05-14

In the Monte Carlo study of QCD at finite baryon density based upon the phase reweighting method, the pion condensation in the phase-quenched theory and associated zero-mode prevent us from going to the low-temperature high-density region. We propose a method to circumvent them by a simple modification of the density of state method. We first argue that the standard version of the density of state method, which is invented to solve the overlapping problem, is effective only for a certain ‘good’ class of observables. We then modify it so as to solve the overlap problem for ‘bad’ observables as well. While, in the standard version of the density of state method, we usually constrain an observable we are interested in, we fix a different observable in our new method which has a sharp peak at some particular value characterizing the correct vacuum of the target theory. In the finite-density QCD, such an observable is the pion condensate. The average phase becomes vanishingly small as the value of the pion condensate becomes large, hence it is enough to consider configurations with π{sup +}≃0, where the zero mode does not appear. We demonstrate an effectiveness of our method by using a toy model (the chiral random matrix theory) which captures the properties of finite-density QCD qualitatively. We also argue how to apply our method to other theories including finite-density QCD. Although the example we study numerically is based on the phase reweighting method, the same idea can be applied to more general reweighting methods and we show how this idea can be applied to find a possible QCD critical point.

Elementary matrix algebra

CERN Document Server

Hohn, Franz E

2012-01-01

This complete and coherent exposition, complemented by numerous illustrative examples, offers readers a text that can teach by itself. Fully rigorous in its treatment, it offers a mathematically sound sequencing of topics. The work starts with the most basic laws of matrix algebra and progresses to the sweep-out process for obtaining the complete solution of any given system of linear equations - homogeneous or nonhomogeneous - and the role of matrix algebra in the presentation of useful geometric ideas, techniques, and terminology.Other subjects include the complete treatment of the structur

Non-linear behaviour of power density and exposure time of argon laser on ocular tissues

Energy Technology Data Exchange (ETDEWEB)

El-Sayed, E M; Talaat, M S; Salem, E F [Physics Department, Faculty of Science, Ain Shams University, Cairo (Egypt)

1997-12-31

In ophthalmology, the thermal effect of argon laser is the most widely used category of laser- tissue interaction. The rise in tissue temperature has to exceed a threshold value for photo coagulation of retinal blood vessels. This value mainly depends on the laser. The most suitable argon laser power P and exposure time (t) which would be more effective for thermal and electrical behaviour of chicken eye was studied. This was achieved by measuring the variations in ocular temperature in electroretinogram (ERG) records under the effect of argon experiment, while power density (P) and exposure time (t) were varied in four different ways for each dose (pt). Results indicated that for the same laser dose, the temperature distribution of the eye, using low power density and high exposure time was higher than that high power density and low exposure time, indicating non-linearity of the laser dose. This finding was confirmed by ERG records which showed similar variations in b-wave latency, amplitude and duration, for the laser exposure conditions. This indicates variations in retinal function due to laser-dependent temperature variations. 5 figs., 3 tabs.

Random linear codes in steganography

Directory of Open Access Journals (Sweden)

Kamil Kaczyński

2016-12-01

Full Text Available Syndrome coding using linear codes is a technique that allows improvement in the steganographic algorithms parameters. The use of random linear codes gives a great flexibility in choosing the parameters of the linear code. In parallel, it offers easy generation of parity check matrix. In this paper, the modification of LSB algorithm is presented. A random linear code [8, 2] was used as a base for algorithm modification. The implementation of the proposed algorithm, along with practical evaluation of algorithms’ parameters based on the test images was made.[b]Keywords:[/b] steganography, random linear codes, RLC, LSB

The virialization density of peaks with general density profiles under spherical collapse

OpenAIRE

Rubin, Douglas; Loeb, Abraham

2013-01-01

We calculate the non-linear virialization density, $\\Delta_c$, of halos under spherical collapse from peaks with an arbitrary initial and final density profile. This is in contrast to the standard calculation of $\\Delta_c$ which assumes top-hat profiles. Given our formalism, the non-linear halo density can be calculated once the shape of the initial peak's density profile and the shape of the virialized halo's profile are provided. We solve for $\\Delta_c$ for halos in an Einstein de-Sitter an...

External field as the functional of inhomogeneous density and the density matrix functional approach

NARCIS (Netherlands)

Bobrov, V.B.; Trigger, S.A.; Vlasov, Y.P.

2012-01-01

Based on the Hohenberg-Kohn lemma and the hypotheses of the density functional existence for the external-field potential, it is shown that the strict result of the density functional theory is the equation of the external-field potential as the density functional. This result leads to the

Density matrix-based time-dependent configuration interaction approach to ultrafast spin-flip dynamics

Science.gov (United States)

Wang, Huihui; Bokarev, Sergey I.; Aziz, Saadullah G.; Kühn, Oliver

2017-08-01

Recent developments in attosecond spectroscopy yield access to the correlated motion of electrons on their intrinsic timescales. Spin-flip dynamics is usually considered in the context of valence electronic states, where spin-orbit coupling is weak and processes related to the electron spin are usually driven by nuclear motion. However, for core-excited states, where the core-hole has a nonzero angular momentum, spin-orbit coupling is strong enough to drive spin-flips on a much shorter timescale. Using density matrix-based time-dependent restricted active space configuration interaction including spin-orbit coupling, we address an unprecedentedly short spin-crossover for the example of L-edge (2p→3d) excited states of a prototypical Fe(II) complex. This process occurs on a timescale, which is faster than that of Auger decay (∼4 fs) treated here explicitly. Modest variations of carrier frequency and pulse duration can lead to substantial changes in the spin-state yield, suggesting its control by soft X-ray light.

Nonlinear recurrent neural networks for finite-time solution of general time-varying linear matrix equations.

Science.gov (United States)

Xiao, Lin; Liao, Bolin; Li, Shuai; Chen, Ke

2018-02-01

In order to solve general time-varying linear matrix equations (LMEs) more efficiently, this paper proposes two nonlinear recurrent neural networks based on two nonlinear activation functions. According to Lyapunov theory, such two nonlinear recurrent neural networks are proved to be convergent within finite-time. Besides, by solving differential equation, the upper bounds of the finite convergence time are determined analytically. Compared with existing recurrent neural networks, the proposed two nonlinear recurrent neural networks have a better convergence property (i.e., the upper bound is lower), and thus the accurate solutions of general time-varying LMEs can be obtained with less time. At last, various different situations have been considered by setting different coefficient matrices of general time-varying LMEs and a great variety of computer simulations (including the application to robot manipulators) have been conducted to validate the better finite-time convergence of the proposed two nonlinear recurrent neural networks. Copyright © 2017 Elsevier Ltd. All rights reserved.

Development of the Tagger Microscope & Analysis of Spin Density Matrix Elements in gamma-p -> phi-p for the GlueX Experiment

Energy Technology Data Exchange (ETDEWEB)

Barnes, Alexander E. [Carnegie Mellon Univ., Pittsburgh, PA (United States); Thomas Jefferson National Accelerator Facility (TJNAF), Newport News, VA (United States)

2017-05-31

The quark model has been successful in classifying the spectrum of mesons observed since the 1960s, however, it fails to explain some of the measured bound states. Lattice QCD predictions have shown that an excited gluonic field may contribute to the quantum numbers of the bound state and form hybrid mesons, qq-bar-g, where g is a constituent gluon. It is possible for some hybrids to possess quantum numbers forbidden by the quark model and are known as \\smoking gun" hybrids due to their lack of mixing with conventional qq-bar states. The GlueX photoproduction experiment at Jefferson Lab in Newport News, VA is designed to study hybrid mesons and to map their spectrum. A 12 GeV electron beam produces 9 GeV linearly polarized photons via coherent bremsstrahlung in a diamond radiator which are incident on a liquid H2 target. In order to determine the photon energy, the use of a tagging spectrometer which measures the energy of the post-bremsstrahlung electron is required. The tagger microscope is a scintillating fiber detector designed to measure the energy of electrons corresponding to the polarized photons. The main focus of this work is the design and construction of the tagger microscope electronics as well as the calibration of the microscope within the experiment. Additionally, the analysis of the reaction gamma-p -> phi-p, where phi (1020) -> K+K-, is discussed. This analysis provides a high-level calibration for GlueX in regards to understanding the acceptance and sensitivity of the detectors to mesons with strange quark content. By studying the phi with linearly polarized photons, information on the production mechanism can be extracted. The measurement of the phi spin-density matrix elements are shown and compared with past data which are found to be in agreement.

Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory

International Nuclear Information System (INIS)

Tait, E W; Payne, M C; Ratcliff, L E; Haynes, P D; Hine, N D M

2016-01-01

Experimental techniques for electron energy loss spectroscopy (EELS) combine high energy resolution with high spatial resolution. They are therefore powerful tools for investigating the local electronic structure of complex systems such as nanostructures, interfaces and even individual defects. Interpretation of experimental electron energy loss spectra is often challenging and can require theoretical modelling of candidate structures, which themselves may be large and complex, beyond the capabilities of traditional cubic-scaling density functional theory. In this work, we present functionality to compute electron energy loss spectra within the onetep linear-scaling density functional theory code. We first demonstrate that simulated spectra agree with those computed using conventional plane wave pseudopotential methods to a high degree of precision. The ability of onetep to tackle large problems is then exploited to investigate convergence of spectra with respect to supercell size. Finally, we apply the novel functionality to a study of the electron energy loss spectra of defects on the (1 0 1) surface of an anatase slab and determine concentrations of defects which might be experimentally detectable. (paper)

Speed-Sensorless DTC-SVM for Matrix Converter Drives With Simple Non-Linearity Compensation

DEFF Research Database (Denmark)

Lee, Kyo-Beum; Blaabjerg, Frede; Yoon, Tae-Woong

2005-01-01

This paper presents a new method to improve sensorless performance of matrix converter drives using a parameter estimation scheme. To improve low-speed sensorless performance, the non-Iinearities of a matrix converter drive such as commutation delays, turn-on and turn-off times of switching devic...... method is applied for high performance induction motor drives using a 3 kW matrix converter system without a speed sensor. Experimental results are shown to illustrate the feasibility of the proposed strategy....

Influence of linear-energy-dependent density of states on two-band superconductors: Three-square-well model approach

International Nuclear Information System (INIS)

Ogbuu, O.A.; Abah, O.C.; Asomba, G.C.; Okoye, C.M.I.

2011-01-01

We derived the transition temperature and the isotope exponent of two-band superconductor. We employed Bogoliubov-Valatin formalism assuming a three-square-well potential. The effect of linear-energy-dependent electronic DOS in superconductors is considered. The relevance of the studies to MgB 2 is analyzed. We have derived the expressions for the transition temperature and the isotope effect exponent within the framework of Bogoliubov-Valatin two-band formalism using a linear-energy-dependent electronic density of states assuming a three-square-well potentials model. Our results show that the approach could be used to account for a wide range of values of the transition temperature and isotope effect exponent. The relevance of the present calculations to MgB 2 is analyzed.

Linear and non-linear stability analysis for finite difference discretizations of high-order Boussinesq equations

DEFF Research Database (Denmark)

Fuhrman, David R.; Bingham, Harry B.; Madsen, Per A.

2004-01-01

of rotational and irrotational formulations in two horizontal dimensions provides evidence that the irrotational formulation has significantly better stability properties when the deep-water non-linearity is high, particularly on refined grids. Computation of matrix pseudospectra shows that the system is only...... insight into the numerical behaviour of this rather complicated system of non-linear PDEs....

The rigorous stochastic matrix multiplication scheme for the calculations of reduced equilibrium density matrices of open multilevel quantum systems

International Nuclear Information System (INIS)

Chen, Xin

2014-01-01

Understanding the roles of the temporary and spatial structures of quantum functional noise in open multilevel quantum molecular systems attracts a lot of theoretical interests. I want to establish a rigorous and general framework for functional quantum noises from the constructive and computational perspectives, i.e., how to generate the random trajectories to reproduce the kernel and path ordering of the influence functional with effective Monte Carlo methods for arbitrary spectral densities. This construction approach aims to unify the existing stochastic models to rigorously describe the temporary and spatial structure of Gaussian quantum noises. In this paper, I review the Euclidean imaginary time influence functional and propose the stochastic matrix multiplication scheme to calculate reduced equilibrium density matrices (REDM). In addition, I review and discuss the Feynman-Vernon influence functional according to the Gaussian quadratic integral, particularly its imaginary part which is critical to the rigorous description of the quantum detailed balance. As a result, I establish the conditions under which the influence functional can be interpreted as the average of exponential functional operator over real-valued Gaussian processes for open multilevel quantum systems. I also show the difference between the local and nonlocal phonons within this framework. With the stochastic matrix multiplication scheme, I compare the normalized REDM with the Boltzmann equilibrium distribution for open multilevel quantum systems

Dynamical simulation of electron transfer processes in self-assembled monolayers at metal surfaces using a density matrix approach.

Science.gov (United States)

Prucker, V; Bockstedte, M; Thoss, M; Coto, P B

2018-03-28

A single-particle density matrix approach is introduced to simulate the dynamics of heterogeneous electron transfer (ET) processes at interfaces. The characterization of the systems is based on a model Hamiltonian parametrized by electronic structure calculations and a partitioning method. The method is applied to investigate ET in a series of nitrile-substituted (poly)(p-phenylene)thiolate self-assembled monolayers adsorbed at the Au(111) surface. The results show a significant dependence of the ET on the orbital symmetry of the donor state and on the molecular and electronic structure of the spacer.

Dynamical simulation of electron transfer processes in self-assembled monolayers at metal surfaces using a density matrix approach

Science.gov (United States)

Prucker, V.; Bockstedte, M.; Thoss, M.; Coto, P. B.

2018-03-01

A single-particle density matrix approach is introduced to simulate the dynamics of heterogeneous electron transfer (ET) processes at interfaces. The characterization of the systems is based on a model Hamiltonian parametrized by electronic structure calculations and a partitioning method. The method is applied to investigate ET in a series of nitrile-substituted (poly)(p-phenylene)thiolate self-assembled monolayers adsorbed at the Au(111) surface. The results show a significant dependence of the ET on the orbital symmetry of the donor state and on the molecular and electronic structure of the spacer.

DENSITY WAVES EXCITED BY LOW-MASS PLANETS IN PROTOPLANETARY DISKS. I. LINEAR REGIME

International Nuclear Information System (INIS)

Dong, Ruobing; Stone, James M.; Petrovich, Cristobal; Rafikov, Roman R.

2011-01-01

Density waves excited by planets embedded in protoplanetary disks play a central role in planetary migration and gap opening processes. We carry out two-dimensional shearing sheet simulations to study the linear regime of wave evolution with the grid-based code Athena and provide detailed comparisons with theoretical predictions. Low-mass planets (down to ∼0.03 M ⊕ at 1 AU) and high spatial resolution (256 grid points per scale height) are chosen to mitigate the effects of wave nonlinearity. To complement the existing numerical studies, we focus on the primary physical variables such as the spatial profile of the wave, torque density, and the angular momentum flux carried by the wave, instead of secondary quantities such as the planetary migration rate. Our results show percent level agreement with theory in both physical and Fourier spaces. New phenomena such as the change of the toque density sign far from the planet are discovered and discussed. Also, we explore the effect of the numerical algorithms and find that a high order of accuracy, high resolution, and an accurate planetary potential are crucial to achieve good agreement with the theory. We find that the use of a too large time step without properly resolving the dynamical timescale around the planet produces incorrect results and may lead to spurious gap opening. Global simulations of planet migration and gap opening violating this requirement may be affected by spurious effects resulting in, e.g., the incorrect planetary migration rate and gap opening mass.

A density functional approach to ferrogels

Science.gov (United States)

Cremer, P.; Heinen, M.; Menzel, A. M.; Löwen, H.

2017-07-01

Ferrogels consist of magnetic colloidal particles embedded in an elastic polymer matrix. As a consequence, their structural and rheological properties are governed by a competition between magnetic particle-particle interactions and mechanical matrix elasticity. Typically, the particles are permanently fixed within the matrix, which makes them distinguishable by their positions. Over time, particle neighbors do not change due to the fixation by the matrix. Here we present a classical density functional approach for such ferrogels. We map the elastic matrix-induced interactions between neighboring colloidal particles distinguishable by their positions onto effective pairwise interactions between indistinguishable particles similar to a ‘pairwise pseudopotential’. Using Monte-Carlo computer simulations, we demonstrate for one-dimensional dipole-spring models of ferrogels that this mapping is justified. We then use the pseudopotential as an input into classical density functional theory of inhomogeneous fluids and predict the bulk elastic modulus of the ferrogel under various conditions. In addition, we propose the use of an ‘external pseudopotential’ when one switches from the viewpoint of a one-dimensional dipole-spring object to a one-dimensional chain embedded in an infinitely extended bulk matrix. Our mapping approach paves the way to describe various inhomogeneous situations of ferrogels using classical density functional concepts of inhomogeneous fluids.

Ada Linear-Algebra Program

Science.gov (United States)

Klumpp, A. R.; Lawson, C. L.

1988-01-01

Routines provided for common scalar, vector, matrix, and quaternion operations. Computer program extends Ada programming language to include linear-algebra capabilities similar to HAS/S programming language. Designed for such avionics applications as software for Space Station.

Analysis of the half-projected Hartree--Fock function: density matrix, natural orbitals, and configuration interaction equivalence

International Nuclear Information System (INIS)

Smeyers, Y.G.; Delgado-Barrio, G.

1976-01-01

The half-projected Hartree--Fock function for singlet states (HPHF) is analyzed in terms of natural electronic configurations. For this purpose the HPHF spinless density matrix and its natural orbitals are first deduced. It is found that the HPHF function does not contain any contribution from odd-times excited configurations. It is seen in addition, in the case of the singlet ground states, this function is approximately equivalent to two closed-shell configurations, although the nature of the excited one depends on the nuclear geometry. An example is given in the case of the LiH ground state. Finally, the application of this model for studying systems of more than two atoms is criticized

ℋ-matrix techniques for approximating large covariance matrices and estimating its parameters

KAUST Repository

Litvinenko, Alexander; Genton, Marc G.; Sun, Ying; Keyes, David E.

2016-01-01

In this work the task is to use the available measurements to estimate unknown hyper-parameters (variance, smoothness parameter and covariance length) of the covariance function. We do it by maximizing the joint log-likelihood function. This is a non-convex and non-linear problem. To overcome cubic complexity in linear algebra, we approximate the discretised covariance function in the hierarchical (ℋ-) matrix format. The ℋ-matrix format has a log-linear computational cost and storage O(knlogn), where rank k is a small integer. On each iteration step of the optimization procedure the covariance matrix itself, its determinant and its Cholesky decomposition are recomputed within ℋ-matrix format. (© 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)

ℋ-matrix techniques for approximating large covariance matrices and estimating its parameters

KAUST Repository

Litvinenko, Alexander

2016-10-25

In this work the task is to use the available measurements to estimate unknown hyper-parameters (variance, smoothness parameter and covariance length) of the covariance function. We do it by maximizing the joint log-likelihood function. This is a non-convex and non-linear problem. To overcome cubic complexity in linear algebra, we approximate the discretised covariance function in the hierarchical (ℋ-) matrix format. The ℋ-matrix format has a log-linear computational cost and storage O(knlogn), where rank k is a small integer. On each iteration step of the optimization procedure the covariance matrix itself, its determinant and its Cholesky decomposition are recomputed within ℋ-matrix format. (© 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)

Simple expression for the quantum Fisher information matrix

Science.gov (United States)

Šafránek, Dominik

2018-04-01

Quantum Fisher information matrix (QFIM) is a cornerstone of modern quantum metrology and quantum information geometry. Apart from optimal estimation, it finds applications in description of quantum speed limits, quantum criticality, quantum phase transitions, coherence, entanglement, and irreversibility. We derive a surprisingly simple formula for this quantity, which, unlike previously known general expression, does not require diagonalization of the density matrix, and is provably at least as efficient. With a minor modification, this formula can be used to compute QFIM for any finite-dimensional density matrix. Because of its simplicity, it could also shed more light on the quantum information geometry in general.

Long-term culture of rat hippocampal neurons at low density in serum-free medium: combination of the sandwich culture technique with the three-dimensional nanofibrous hydrogel PuraMatrix.

Science.gov (United States)

Kaneko, Ai; Sankai, Yoshiyuki

2014-01-01

The primary culture of neuronal cells plays an important role in neuroscience. There has long been a need for methods enabling the long-term culture of primary neurons at low density, in defined serum-free medium. However, the lower the cell density, the more difficult it is to maintain the cells in culture. Therefore, we aimed to develop a method for long-term culture of neurons at low density, in serum-free medium, without the need for a glial feeder layer. Here, we describe the work leading to our determination of a protocol for long-term (>2 months) primary culture of rat hippocampal neurons in serum-free medium at the low density of 3×10(4) cells/mL (8.9×10(3) cells/cm2) without a glial feeder layer. Neurons were cultured on a three-dimensional nanofibrous hydrogel, PuraMatrix, and sandwiched under a coverslip to reproduce the in vivo environment, including the three-dimensional extracellular matrix, low-oxygen conditions, and exposure to concentrated paracrine factors. We examined the effects of varying PuraMatrix concentrations, the timing and presence or absence of a coverslip, the timing of neuronal isolation from embryos, cell density at plating, medium components, and changing the medium or not on parameters such as developmental pattern, cell viability, neuronal ratio, and neurite length. Using our method of combining the sandwich culture technique with PuraMatrix in Neurobasal medium/B27/L-glutamine for primary neuron culture, we achieved longer neurites (≥3,000 µm), greater cell viability (≥30%) for 2 months, and uniform culture across the wells. We also achieved an average neuronal ratio of 97%, showing a nearly pure culture of neurons without astrocytes. Our method is considerably better than techniques for the primary culture of neurons, and eliminates the need for a glial feeder layer. It also exhibits continued support for axonal elongation and synaptic activity for long periods (>6 weeks).

Long-term culture of rat hippocampal neurons at low density in serum-free medium: combination of the sandwich culture technique with the three-dimensional nanofibrous hydrogel PuraMatrix.

Directory of Open Access Journals (Sweden)

Ai Kaneko

Full Text Available The primary culture of neuronal cells plays an important role in neuroscience. There has long been a need for methods enabling the long-term culture of primary neurons at low density, in defined serum-free medium. However, the lower the cell density, the more difficult it is to maintain the cells in culture. Therefore, we aimed to develop a method for long-term culture of neurons at low density, in serum-free medium, without the need for a glial feeder layer. Here, we describe the work leading to our determination of a protocol for long-term (>2 months primary culture of rat hippocampal neurons in serum-free medium at the low density of 3×10(4 cells/mL (8.9×10(3 cells/cm2 without a glial feeder layer. Neurons were cultured on a three-dimensional nanofibrous hydrogel, PuraMatrix, and sandwiched under a coverslip to reproduce the in vivo environment, including the three-dimensional extracellular matrix, low-oxygen conditions, and exposure to concentrated paracrine factors. We examined the effects of varying PuraMatrix concentrations, the timing and presence or absence of a coverslip, the timing of neuronal isolation from embryos, cell density at plating, medium components, and changing the medium or not on parameters such as developmental pattern, cell viability, neuronal ratio, and neurite length. Using our method of combining the sandwich culture technique with PuraMatrix in Neurobasal medium/B27/L-glutamine for primary neuron culture, we achieved longer neurites (≥3,000 µm, greater cell viability (≥30% for 2 months, and uniform culture across the wells. We also achieved an average neuronal ratio of 97%, showing a nearly pure culture of neurons without astrocytes. Our method is considerably better than techniques for the primary culture of neurons, and eliminates the need for a glial feeder layer. It also exhibits continued support for axonal elongation and synaptic activity for long periods (>6 weeks.

Extending the precision and efficiency of the all-electron full-potential linearized augmented plane-wave density-functional theory method

International Nuclear Information System (INIS)

Michalicek, Gregor

2015-01-01

Density functional theory (DFT) is the most widely-used first-principles theory for analyzing, describing and predicting the properties of solids based on the fundamental laws of quantum mechanics. The success of the theory is a consequence of powerful approximations to the unknown exchange and correlation energy of the interacting electrons and of sophisticated electronic structure methods that enable the computation of the density functional equations on a computer. A widely used electronic structure method is the full-potential linearized augmented plane-wave (FLAPW) method, that is considered to be one of the most precise methods of its kind and often referred to as a standard. Challenged by the demand of treating chemically and structurally increasingly more complex solids, in this thesis this method is revisited and extended along two different directions: (i) precision and (ii) efficiency. In the full-potential linearized augmented plane-wave method the space of a solid is partitioned into nearly touching spheres, centered at each atom, and the remaining interstitial region between the spheres. The Kohn-Sham orbitals, which are used to construct the electron density, the essential quantity in DFT, are expanded into a linearized augmented plane-wave basis, which consists of plane waves in the interstitial region and angular momentum dependent radial functions in the spheres. In this thesis it is shown that for certain types of materials, e.g., materials with very broad electron bands or large band gaps, or materials that allow the usage of large space-filling spheres, the variational freedom of the basis in the spheres has to be extended in order to represent the Kohn-Sham orbitals with high precision over a large energy spread. Two kinds of additional radial functions confined to the spheres, so-called local orbitals, are evaluated and found to successfully eliminate this error. A new efficient basis set is developed, named linearized augmented lattice

Differential analysis of matrix convex functions II

DEFF Research Database (Denmark)

Hansen, Frank; Tomiyama, Jun

2009-01-01

We continue the analysis in [F. Hansen, and J. Tomiyama, Differential analysis of matrix convex functions. Linear Algebra Appl., 420:102--116, 2007] of matrix convex functions of a fixed order defined in a real interval by differential methods as opposed to the characterization in terms of divided...

Synchronization and Control of Linearly Coupled Singular Systems

Directory of Open Access Journals (Sweden)

Fang Qingxiang

2013-01-01

Full Text Available The synchronization and control problem of linearly coupled singular systems is investigated. The uncoupled dynamical behavior at each node is general and can be chaotic or, otherwise the coupling matrix is not assumed to be symmetrical. Some sufficient conditions for globally exponential synchronization are derived based on Lyapunov stability theory. These criteria, which are in terms of linear matrix inequality (LMI, indicate that the left and right eigenvectors corresponding to eigenvalue zero of the coupling matrix play key roles in the stability analysis of the synchronization manifold. The controllers are designed for state feedback control and pinning control, respectively. Finally, a numerical example is provided to illustrate the effectiveness of the proposed conditions.

Instability of the cored barotropic disc: the linear eigenvalue formulation

Science.gov (United States)

Polyachenko, E. V.

2018-05-01

Gaseous rotating razor-thin discs are a testing ground for theories of spiral structure that try to explain appearance and diversity of disc galaxy patterns. These patterns are believed to arise spontaneously under the action of gravitational instability, but calculations of its characteristics in the gas are mostly obscured. The paper suggests a new method for finding the spiral patterns based on an expansion of small amplitude perturbations over Lagrange polynomials in small radial elements. The final matrix equation is extracted from the original hydrodynamical equations without the use of an approximate theory and has a form of the linear algebraic eigenvalue problem. The method is applied to a galactic model with the cored exponential density profile.

Time-dependent quantum many-body systems. Linear response, electronic transport, and reduced density matrices

International Nuclear Information System (INIS)

Appel, H.

2007-05-01

In part I of this work we present a double-pole approximation (DPA) to the response equations of time-dependent density functional theory (TDDFT). The double-pole approximation provides an exact description of systems with two strongly coupled excitations which are isolated from the rest of the spectrum. In contrast to the traditional single-pole approximation of TDDFT the DPA also yields corrections to the Kohn-Sham oscillator strengths. We also demonstrate how to invert the double-pole solution which allows us to predict matrix elements of the exchange-correlation kernel f xc from experimental input. We attempt some first steps towards a time-dependent generalization of reduced density matrix functional theory (RDMFT). In part II we derive equations of motion for natural orbitals and occupation numbers. Using the equation of motion for the occupation numbers we show that an adiabatic extension of presently known ground-state functionals of static RDMFT always leads to occupation numbers which are constant in time. From the stationary conditions of the equations of motion for the N-body correlations (correlated parts of the N-body matrices) we derive a new class of ground-state functionals which can be used in static RDMFT. Applications are presented for a one-dimensional model system where the time-dependent many-body Schroedinger equation can be propagated numerically. We use optimal control theory to find optimized laser pulses for transitions in a model for atomic Helium. From the numerically exact correlated wavefunction we extract the exact time evolution of natural orbitals and occupation numbers for (i) laser-driven Helium and (ii) electron-ion scattering. Part III of this work considers time-dependent quantum transport within TDDFT. We present an algorithm for the calculation of extended eigenstates of single-particle Hamiltonians which is especially tailored to a finite-difference discretization of the Schroedinger equation. We consider the propagation

Time-dependent quantum many-body systems. Linear response, electronic transport, and reduced density matrices

Energy Technology Data Exchange (ETDEWEB)

Appel, H.

2007-05-15

In part I of this work we present a double-pole approximation (DPA) to the response equations of time-dependent density functional theory (TDDFT). The double-pole approximation provides an exact description of systems with two strongly coupled excitations which are isolated from the rest of the spectrum. In contrast to the traditional single-pole approximation of TDDFT the DPA also yields corrections to the Kohn-Sham oscillator strengths. We also demonstrate how to invert the double-pole solution which allows us to predict matrix elements of the exchange-correlation kernel f{sub xc} from experimental input. We attempt some first steps towards a time-dependent generalization of reduced density matrix functional theory (RDMFT). In part II we derive equations of motion for natural orbitals and occupation numbers. Using the equation of motion for the occupation numbers we show that an adiabatic extension of presently known ground-state functionals of static RDMFT always leads to occupation numbers which are constant in time. From the stationary conditions of the equations of motion for the N-body correlations (correlated parts of the N-body matrices) we derive a new class of ground-state functionals which can be used in static RDMFT. Applications are presented for a one-dimensional model system where the time-dependent many-body Schroedinger equation can be propagated numerically. We use optimal control theory to find optimized laser pulses for transitions in a model for atomic Helium. From the numerically exact correlated wavefunction we extract the exact time evolution of natural orbitals and occupation numbers for (i) laser-driven Helium and (ii) electron-ion scattering. Part III of this work considers time-dependent quantum transport within TDDFT. We present an algorithm for the calculation of extended eigenstates of single-particle Hamiltonians which is especially tailored to a finite-difference discretization of the Schroedinger equation. We consider the

Electronic annealing Fermi operator expansion for DFT calculations on metallic systems

Science.gov (United States)

Aarons, Jolyon; Skylaris, Chris-Kriton

2018-02-01

Density Functional Theory (DFT) calculations with computational effort which increases linearly with the number of atoms (linear-scaling DFT) have been successfully developed for insulators, taking advantage of the exponential decay of the one-particle density matrix. For metallic systems, the density matrix is also expected to decay exponentially at finite electronic temperature and linear-scaling DFT methods should be possible by taking advantage of this decay. Here we present a method for DFT calculations at finite electronic temperature for metallic systems which is effectively linear-scaling (O(N)). Our method generates the elements of the one-particle density matrix and also finds the required chemical potential and electronic entropy using polynomial expansions. A fixed expansion length is always employed to generate the density matrix, without any loss in accuracy by the application of a high electronic temperature followed by successive steps of temperature reduction until the desired (low) temperature density matrix is obtained. We have implemented this method in the ONETEP linear-scaling (for insulators) DFT code which employs local orbitals that are optimised in situ. By making use of the sparse matrix machinery of ONETEP, our method exploits the sparsity of Hamiltonian and density matrices to perform calculations on metallic systems with computational cost that increases asymptotically linearly with the number of atoms. We demonstrate the linear-scaling computational cost of our method with calculation times on palladium nanoparticles with up to ˜13 000 atoms.

The matrix as in-situ data structure

NARCIS (Netherlands)

Kaldewaij, A.; de Vries, Laurens

1995-01-01

It is shown how a matrix can be used to implement a class of dictionaries. Instead of the strong requirement of ascendingness of a linear array, the weaker requirement of ascendingness of a matrix is used. This results in implementations that are efficient in both computation time and storage usage.

Evaluation of an analytic linear Boltzmann transport equation solver for high-density inhomogeneities

Energy Technology Data Exchange (ETDEWEB)

Lloyd, S. A. M.; Ansbacher, W. [Department of Physics and Astronomy, University of Victoria, Victoria, British Columbia V8W 3P6 (Canada); Department of Physics and Astronomy, University of Victoria, Victoria, British Columbia V8W 3P6 (Canada) and Department of Medical Physics, British Columbia Cancer Agency-Vancouver Island Centre, Victoria, British Columbia V8R 6V5 (Canada)

2013-01-15

Purpose: Acuros external beam (Acuros XB) is a novel dose calculation algorithm implemented through the ECLIPSE treatment planning system. The algorithm finds a deterministic solution to the linear Boltzmann transport equation, the same equation commonly solved stochastically by Monte Carlo methods. This work is an evaluation of Acuros XB, by comparison with Monte Carlo, for dose calculation applications involving high-density materials. Existing non-Monte Carlo clinical dose calculation algorithms, such as the analytic anisotropic algorithm (AAA), do not accurately model dose perturbations due to increased electron scatter within high-density volumes. Methods: Acuros XB, AAA, and EGSnrc based Monte Carlo are used to calculate dose distributions from 18 MV and 6 MV photon beams delivered to a cubic water phantom containing a rectangular high density (4.0-8.0 g/cm{sup 3}) volume at its center. The algorithms are also used to recalculate a clinical prostate treatment plan involving a unilateral hip prosthesis, originally evaluated using AAA. These results are compared graphically and numerically using gamma-index analysis. Radio-chromic film measurements are presented to augment Monte Carlo and Acuros XB dose perturbation data. Results: Using a 2% and 1 mm gamma-analysis, between 91.3% and 96.8% of Acuros XB dose voxels containing greater than 50% the normalized dose were in agreement with Monte Carlo data for virtual phantoms involving 18 MV and 6 MV photons, stainless steel and titanium alloy implants and for on-axis and oblique field delivery. A similar gamma-analysis of AAA against Monte Carlo data showed between 80.8% and 87.3% agreement. Comparing Acuros XB and AAA evaluations of a clinical prostate patient plan involving a unilateral hip prosthesis, Acuros XB showed good overall agreement with Monte Carlo while AAA underestimated dose on the upstream medial surface of the prosthesis due to electron scatter from the high-density material. Film measurements

One-nucleon removal reactions as a test of overlap functions from the one-body density matrix calculations

International Nuclear Information System (INIS)

Dimitrova, S.S.; Gaidarov, M.K.; Antonov, A.N.; Stoitsov, M.V.; Hodgson, P.E; Lukyanov, V.K.; Zemlyanaya, E.V.; Krumova, G.Z.

1997-01-01

Overlap functions and spectroscopic factors extracted from a model one-body density matrix (OBDM) accounting for short-range nucleon-nucleon correlations are used to calculate differential cross sections of (p, d) reactions and the momentum distributions of transitions to single-particle states in 16 O and 40 Ca. A comparison between the experimental (p, d) and (e, e'p) data, their DWBA and CDWIA analyses and the OBDM calculations is made. Our theoretical predictions for the spectroscopic factors are compared with the empirically extracted ones. It is shown that the overlap functions obtained within the Jastrow correlation method are applicable to the description of the quantities considered. (author)

Investigation of electrodes under flow of a submicrosecond current pulse with linear density up to 3 MA/cm

International Nuclear Information System (INIS)

Branitskii, A. V.; Grabovskii, E. V.; Dzhangobegov, V. V.; Laukhin, Ya. N.; Mitrofanov, K. N.; Oleinik, G. M.; Sasorov, P. V.; Tkachenko, S. I.; Frolov, I. N.

2016-01-01

The states of current-carrying elements at the transmission of megaampere current into load are studied. It is determined that the expansion velocity of plasma generated at the outer surface of cylindrical tubes produced of stainless steel, at flowing through them of submicrosecond current pulses with linear density of 3 MA/cm is 5.5 km/s. The evolution of various modes of instability is analyzed.

MODELING IN MAPLE AS THE RESEARCHING MEANS OF FUNDAMENTAL CONCEPTS AND PROCEDURES IN LINEAR ALGEBRA

Directory of Open Access Journals (Sweden)

Vasil Kushnir

2016-05-01

Full Text Available The article is devoted to binary technology and "fundamental training technology." Binary training refers to the simultaneous teaching of mathematics and computer science, for example differential equations and Maple, linear algebra and Maple. Moreover the system of traditional course of Maple is not performed. The use of the opportunities of Maple-technology in teaching mathematics is based on the following fundamental concepts of computer science as an algorithm, program, a linear program, cycle, branching, relative operators, etc. That’s why only a certain system of command operators in Maple is considered. They are necessary for fundamental concepts of linear algebra and differential equations studying in Maple-environment. Relative name - "the technology of fundamental training" reflects the study of fundamental mathematical concepts and procedures that express the properties of these concepts in Maple-environment. This article deals with the study of complex fundamental concepts of linear algebra (determinant of the matrix and algorithm of its calculation, the characteristic polynomial of the matrix and the eigenvalues of matrix, canonical form of characteristic matrix, eigenvectors of matrix, elementary divisors of the characteristic matrix, etc., which are discussed in the appropriate courses briefly enough, and sometimes are not considered at all, but they are important in linear systems of differential equations, asymptotic methods for solving differential equations, systems of linear equations. Herewith complex and voluminous procedures of finding of these linear algebra concepts embedded in Maple can be performed as a result of a simple command-operator. Especially important issue is building matrix to canonical form. In fact matrix functions are effectively reduced to the functions of the diagonal matrix or matrix in Jordan canonical form. These matrices are used to rise a square matrix to a power, to extract the roots of the n

Specific effect of the linear charge density of the acid polysaccharide on thermal aggregation/ disaggregation processes in complex carrageenan/lysozyme systems

NARCIS (Netherlands)

Antonov, Y.; Zhuravleva, I.; Cardinaels, R.M.; Moldenaers, P.

2017-01-01

We study thermal aggregation and disaggregation processes in complex carrageenan/lysozyme systems with a different linear charge density of the sulphated polysaccharide. To this end, we determine the temperature dependency of the turbidity and the intensity size distribution functions in complex

ac loss and dc critical current densities of Nb3Sn tapes by the solid state diffusion process

International Nuclear Information System (INIS)

Suenaga, M.; Klamut, C.; Bussiere, J.F.

1976-01-01

The effects of metallurgical processing on 60 Hz ac losses and dc critical currents in Nb 3 Sn tapes fabricated by the solid state diffusion technique were investigated. An addition of Al to the Cu--Sn alloy for the matrix resulted in large reduction in the ac losses of Nb 3 Sn tapes, but the highest linear critical current densities were observed in Nb 3 Sn tapes produced with a Nb-1 wt percent Zr core in a Cu-13 wt percent Sn matrix. Values of the losses and the critical currents in these tapes can meet the present requirements for the ac superconducting power cables

Solving Fully Fuzzy Linear System of Equations in General Form

Directory of Open Access Journals (Sweden)

A. Yousefzadeh

2012-06-01

Full Text Available In this work, we propose an approach for computing the positive solution of a fully fuzzy linear system where the coefficient matrix is a fuzzy $nimes n$ matrix. To do this, we use arithmetic operations on fuzzy numbers that introduced by Kaffman in and convert the fully fuzzy linear system into two $nimes n$ and $2nimes 2n$ crisp linear systems. If the solutions of these linear systems don't satisfy in positive fuzzy solution condition, we introduce the constrained least squares problem to obtain optimal fuzzy vector solution by applying the ranking function in given fully fuzzy linear system. Using our proposed method, the fully fuzzy linear system of equations always has a solution. Finally, we illustrate the efficiency of proposed method by solving some numerical examples.

Physiological type I collagen organization induces the formation of a novel class of linear invadosomes

Science.gov (United States)

Juin, Amélie; Billottet, Clotilde; Moreau, Violaine; Destaing, Olivier; Albiges-Rizo, Corinne; Rosenbaum, Jean; Génot, Elisabeth; Saltel, Frédéric

2012-01-01

Invadosomes are F-actin structures capable of degrading the matrix through the activation of matrix metalloproteases. As fibrillar type I collagen promotes pro-matrix metalloproteinase 2 activation by membrane type 1 matrix metalloproteinase, we aimed at investigating the functional relationships between collagen I organization and invadosome induction. We found that fibrillar collagen I induced linear F-actin structures, distributed along the fibrils, on endothelial cells, macrophages, fibroblasts, and tumor cells. These structures share features with conventional invadosomes, as they express cortactin and N-WASP and accumulate the scaffold protein Tks5, which proved essential for their formation. On the basis of their ability to degrade extracellular matrix elements and their original architecture, we named these structures “linear invadosomes.” Interestingly, podosomes or invadopodia were replaced by linear invadosomes upon contact of the cells with fibrillar collagen I. However, linear invadosomes clearly differ from classical invadosomes, as they do not contain paxillin, vinculin, and β1/β3 integrins. Using knockout mouse embryonic fibroblasts and RGD peptide, we demonstrate that linear invadosome formation and activity are independent of β1 and β3 integrins. Finally, linear invadosomes also formed in a three-dimensional collagen matrix. This study demonstrates that fibrillar collagen I is the physiological inducer of a novel class of invadosomes. PMID:22114353

Efficient sparse matrix-matrix multiplication for computing periodic responses by shooting method on Intel Xeon Phi

Science.gov (United States)

Stoykov, S.; Atanassov, E.; Margenov, S.

2016-10-01

Many of the scientific applications involve sparse or dense matrix operations, such as solving linear systems, matrix-matrix products, eigensolvers, etc. In what concerns structural nonlinear dynamics, the computations of periodic responses and the determination of stability of the solution are of primary interest. Shooting method iswidely used for obtaining periodic responses of nonlinear systems. The method involves simultaneously operations with sparse and dense matrices. One of the computationally expensive operations in the method is multiplication of sparse by dense matrices. In the current work, a new algorithm for sparse matrix by dense matrix products is presented. The algorithm takes into account the structure of the sparse matrix, which is obtained by space discretization of the nonlinear Mindlin's plate equation of motion by the finite element method. The algorithm is developed to use the vector engine of Intel Xeon Phi coprocessors. It is compared with the standard sparse matrix by dense matrix algorithm and the one developed by Intel MKL and it is shown that by considering the properties of the sparse matrix better algorithms can be developed.

The localization-delocalization matrix and the electron-density-weighted connectivity matrix of a finite graphene nanoribbon reconstructed from kernel fragments.

Science.gov (United States)

Timm, Matthew J; Matta, Chérif F; Massa, Lou; Huang, Lulu

2014-11-26

Bader's quantum theory of atoms in molecules (QTAIM) and chemical graph theory, merged in the localization-delocalization matrices (LDMs) and the electron-density-weighted connectivity matrices (EDWCM), are shown to benefit in computational speed from the kernel energy method (KEM). The LDM and EDWCM quantum chemical graph matrices of a 66-atom C46H20 hydrogen-terminated armchair graphene nanoribbon, in 14 (2×7) rings of C2v symmetry, are accurately reconstructed from kernel fragments. (This includes the full sets of electron densities at 84 bond critical points and 19 ring critical points, and the full sets of 66 localization and 4290 delocalization indices (LIs and DIs).) The average absolute deviations between KEM and directly calculated atomic electron populations, obtained from the sum of the LIs and half of the DIs of an atom, are 0.0012 ± 0.0018 e(-) (∼0.02 ± 0.03%) for carbon atoms and 0.0007 ± 0.0003 e(-) (∼0.01 ± 0.01%) for hydrogen atoms. The integration errors in the total electron population (296 electrons) are +0.0003 e(-) for the direct calculation (+0.0001%) and +0.0022 e(-) for KEM (+0.0007%). The accuracy of the KEM matrix elements is, thus, probably of the order of magnitude of the combined precision of the electronic structure calculation and the atomic integrations. KEM appears capable of delivering not only the total energies with chemical accuracy (which is well documented) but also local and nonlocal properties accurately, including the DIs between the fragments (crossing fragmentation lines). Matrices of the intact ribbon, the kernels, the KEM-reconstructed ribbon, and errors are available as Supporting Information .

Time-dependent density functional theory of open quantum systems in the linear-response regime.

Science.gov (United States)

Tempel, David G; Watson, Mark A; Olivares-Amaya, Roberto; Aspuru-Guzik, Alán

2011-02-21

Time-dependent density functional theory (TDDFT) has recently been extended to describe many-body open quantum systems evolving under nonunitary dynamics according to a quantum master equation. In the master equation approach, electronic excitation spectra are broadened and shifted due to relaxation and dephasing of the electronic degrees of freedom by the surrounding environment. In this paper, we develop a formulation of TDDFT linear-response theory (LR-TDDFT) for many-body electronic systems evolving under a master equation, yielding broadened excitation spectra. This is done by mapping an interacting open quantum system onto a noninteracting open Kohn-Sham system yielding the correct nonequilibrium density evolution. A pseudoeigenvalue equation analogous to the Casida equations of the usual LR-TDDFT is derived for the Redfield master equation, yielding complex energies and Lamb shifts. As a simple demonstration, we calculate the spectrum of a C(2 +) atom including natural linewidths, by treating the electromagnetic field vacuum as a photon bath. The performance of an adiabatic exchange-correlation kernel is analyzed and a first-order frequency-dependent correction to the bare Kohn-Sham linewidth based on the Görling-Levy perturbation theory is calculated.

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

Science.gov (United States)

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).

Orbit Classification of Qutrit via the Gram Matrix

International Nuclear Information System (INIS)

Tay, B. A.; Zainuddin, Hishamuddin

2008-01-01

We classify the orbits generated by unitary transformation on the density matrices of the three-state quantum systems (qutrits) via the Gram matrix. The Gram matrix is a real symmetric matrix formed from the Hilbert–Schmidt scalar products of the vectors lying in the tangent space to the orbits. The rank of the Gram matrix determines the dimensions of the orbits, which fall into three classes for qutrits. (general)

Linear and nonlinear response matrix and its application to the SIS18 synchrotron

International Nuclear Information System (INIS)

Parfenova, Angelina

2008-01-01

This Thesis is dedicated to the numerical as well as the experimental study of beam dynamics in circular accelerators. The experimental part was undertaken in the SIS18 synchrotron. The detailed description of the experiments contained in this work can be considered as a starting point for future experiments and machine development. The work has the following structure. In Chapter 2 an overview of the GSI and FAIR accelerator facilities, and a general description of the SIS18 instrumentation related to the study of this work are given. The expected SIS18 performance in view of the upgrade program for FAIR project are outlined. The main beam dynamics issues connected with the purpose of this work are discussed. Chapter 3 is devoted to the study of linear beam dynamics in the SIS18. The resonance beam loss measurements were carried out with residual gas profile monitor in the SIS18 (Chapter 4). In the frame of this work a novel technique 'nonlinear tune response matrix method' to identify strengths, polarities and locations of nonlinear errors in circular accelerators is developed (Chapter 5). In the method the feed down effect of the nonlinear components at level of linear tune response to the closed-orbit change is explored. The closed-orbit change is introduced by varying correction steerers. The tune values are retrieved from the spectrum of coherent betatron oscillations excited by a fast kick. The theoretical background, the robustness of the method and numerical examples for the SIS18 using numerical library MICROMAP are presented. The technique to measure lattice nonlinearities was experimentally validated in the SIS18 where two normal as well as two skew sextupolar errors of the order of natural errors were reconstructed with a tolerant precision. It was shown how this technique can be applied to reconstruct sextupolar nonlinear errors in the complete machine. In Chapter 6 the main results and the conclusions of this work are outlined. (orig.)

Theory of open quantum systems with bath of electrons and phonons and spins: many-dissipaton density matrixes approach.

Science.gov (United States)

Yan, YiJing

2014-02-07

This work establishes a strongly correlated system-and-bath dynamics theory, the many-dissipaton density operators formalism. It puts forward a quasi-particle picture for environmental influences. This picture unifies the physical descriptions and algebraic treatments on three distinct classes of quantum environments, electron bath, phonon bath, and two-level spin or exciton bath, as their participating in quantum dissipation processes. Dynamical variables for theoretical description are no longer just the reduced density matrix for system, but remarkably also those for quasi-particles of bath. The present theoretical formalism offers efficient and accurate means for the study of steady-state (nonequilibrium and equilibrium) and real-time dynamical properties of both systems and hybridizing environments. It further provides universal evaluations, exact in principle, on various correlation functions, including even those of environmental degrees of freedom in coupling with systems. Induced environmental dynamics could be reflected directly in experimentally measurable quantities, such as Fano resonances and quantum transport current shot noise statistics.

Formalized Linear Algebra over Elementary Divisor Rings in Coq

OpenAIRE

Cano , Guillaume; Cohen , Cyril; Dénès , Maxime; Mörtberg , Anders; Siles , Vincent

2016-01-01

International audience; This paper presents a Coq formalization of linear algebra over elementary divisor rings, that is, rings where every matrix is equivalent to a matrix in Smith normal form. The main results are the formalization that these rings support essential operations of linear algebra, the classification theorem of finitely pre-sented modules over such rings and the uniqueness of the Smith normal form up to multiplication by units. We present formally verified algorithms comput-in...

Rovibrational matrix elements of the multipole moments

Indian Academy of Sciences (India)

Rovibrational matrix elements of the multipole moments ℓ up to rank 10 and of the linear polarizability of the H2 molecule in the condensed phase have been computed taking into account the effect of the intermolecular potential. Comparison with gas phase matrix elements shows that the effect of solid state interactions is ...

Closed-form solutions for linear regulator design of mechanical systems including optimal weighting matrix selection

Science.gov (United States)

Hanks, Brantley R.; Skelton, Robert E.

1991-01-01

Vibration in modern structural and mechanical systems can be reduced in amplitude by increasing stiffness, redistributing stiffness and mass, and/or adding damping if design techniques are available to do so. Linear Quadratic Regulator (LQR) theory in modern multivariable control design, attacks the general dissipative elastic system design problem in a global formulation. The optimal design, however, allows electronic connections and phase relations which are not physically practical or possible in passive structural-mechanical devices. The restriction of LQR solutions (to the Algebraic Riccati Equation) to design spaces which can be implemented as passive structural members and/or dampers is addressed. A general closed-form solution to the optimal free-decay control problem is presented which is tailored for structural-mechanical system. The solution includes, as subsets, special cases such as the Rayleigh Dissipation Function and total energy. Weighting matrix selection is a constrained choice among several parameters to obtain desired physical relationships. The closed-form solution is also applicable to active control design for systems where perfect, collocated actuator-sensor pairs exist.

Synthesis of linear regression coefficients by recovering the within-study covariance matrix from summary statistics.

Science.gov (United States)

Yoneoka, Daisuke; Henmi, Masayuki

2017-06-01

Recently, the number of regression models has dramatically increased in several academic fields. However, within the context of meta-analysis, synthesis methods for such models have not been developed in a commensurate trend. One of the difficulties hindering the development is the disparity in sets of covariates among literature models. If the sets of covariates differ across models, interpretation of coefficients will differ, thereby making it difficult to synthesize them. Moreover, previous synthesis methods for regression models, such as multivariate meta-analysis, often have problems because covariance matrix of coefficients (i.e. within-study correlations) or individual patient data are not necessarily available. This study, therefore, proposes a brief explanation regarding a method to synthesize linear regression models under different covariate sets by using a generalized least squares method involving bias correction terms. Especially, we also propose an approach to recover (at most) threecorrelations of covariates, which is required for the calculation of the bias term without individual patient data. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

Linear matrix inequality approach for synchronization control of fuzzy cellular neural networks with mixed time delays

International Nuclear Information System (INIS)

Balasubramaniam, P.; Kalpana, M.; Rakkiyappan, R.

2012-01-01

Fuzzy cellular neural networks (FCNNs) are special kinds of cellular neural networks (CNNs). Each cell in an FCNN contains fuzzy operating abilities. The entire network is governed by cellular computing laws. The design of FCNNs is based on fuzzy local rules. In this paper, a linear matrix inequality (LMI) approach for synchronization control of FCNNs with mixed delays is investigated. Mixed delays include discrete time-varying delays and unbounded distributed delays. A dynamic control scheme is proposed to achieve the synchronization between a drive network and a response network. By constructing the Lyapunov—Krasovskii functional which contains a triple-integral term and the free-weighting matrices method an improved delay-dependent stability criterion is derived in terms of LMIs. The controller can be easily obtained by solving the derived LMIs. A numerical example and its simulations are presented to illustrate the effectiveness of the proposed method. (interdisciplinary physics and related areas of science and technology)

Iterative solution of large linear systems

CERN Document Server

Young, David Matheson

1971-01-01

This self-contained treatment offers a systematic development of the theory of iterative methods. Its focal point resides in an analysis of the convergence properties of the successive overrelaxation (SOR) method, as applied to a linear system with a consistently ordered matrix. The text explores the convergence properties of the SOR method and related techniques in terms of the spectral radii of the associated matrices as well as in terms of certain matrix norms. Contents include a review of matrix theory and general properties of iterative methods; SOR method and stationary modified SOR meth

Rapid and sensitive determination of major polyphenolic components in Euphoria longana Lam. seeds using matrix solid-phase dispersion extraction and UHPLC with hybrid linear ion trap triple quadrupole mass spectrometry.

Science.gov (United States)

Rathore, Atul S; Sathiyanarayanan, L; Deshpande, Shreekant; Mahadik, Kakasaheb R

2016-11-01

A rapid and sensitive method for the extraction and determination of four major polyphenolic components in Euphoria longana Lam. seeds is presented for the first time based on matrix solid-phase dispersion extraction followed by ultra high performance liquid chromatography with hybrid triple quadrupole linear ion trap mass spectrometry. Matrix solid-phase dispersion method was designed for the extraction of Euphoria longana seed constituents and compared with microwave-assisted extraction and ultrasonic-assisted extraction methods. An Ultra high performance liquid chromatography with hybrid triple quadrupole linear ion-trap mass spectrometry method was developed for quantitative analysis in multiple-reaction monitoring mode in negative electrospray ionization. The chromatographic separation was accomplished using an ACQUITY UPLC BEH C 18 (2.1 mm × 50 mm, 1.7 μm) column with gradient elution of 0.1% aqueous formic acid and 0.1% formic acid in acetonitrile. The developed method was validated with acceptable linearity (r 2 > 0.999), precision (RSD ≤ 2.22%) and recovery (RSD ≤ 2.35%). The results indicated that matrix solid-phase dispersion produced comparable extraction efficiency compared with other methods nevertheless was more convenient and time-saving with reduced requirements on sample and solvent volumes. The proposed method is rapid and sensitive in providing a promising alternative for extraction and comprehensive determination of active components for quality control of Euphoria longana products. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Surface Snow Density of East Antarctica Derived from In-Situ Observations

Science.gov (United States)

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.

Linear and nonlinear optical properties of a hydrogenic donor in lens-shaped quantum dots

International Nuclear Information System (INIS)

Vahdani, M.R.K.; Rezaei, G.

2009-01-01

Optical transitions in a Lens-Shaped Quantum Dot (LSD) are investigated in the presence of a hydrogenic impurity. The electronic wave functions are obtained analytically and the energy eigenvalues are calculated numerically. The density matrix formulation with the intersubband relaxation are used to evaluate the (linear and third order nonlinear) absorption coefficient (AC) and the change in the refractive indices (RI) analytically. The effect of the size of the LSD and optical intensity on the AC and RI are investigated. It is found that AC and RI are strongly affected by the optical intensity and the size of the LSD.

Linear and nonlinear optical properties of a hydrogenic donor in lens-shaped quantum dots

Energy Technology Data Exchange (ETDEWEB)

Vahdani, M.R.K. [Department of Physics, College of Sciences, Shiraz University, Shiraz 71454 (Iran, Islamic Republic of); Rezaei, G., E-mail: grezaei@mail.yu.ac.i [Department of Physics, College of Sciences, Yasouj University, Yasouj 75914 (Iran, Islamic Republic of)

2009-08-17

Optical transitions in a Lens-Shaped Quantum Dot (LSD) are investigated in the presence of a hydrogenic impurity. The electronic wave functions are obtained analytically and the energy eigenvalues are calculated numerically. The density matrix formulation with the intersubband relaxation are used to evaluate the (linear and third order nonlinear) absorption coefficient (AC) and the change in the refractive indices (RI) analytically. The effect of the size of the LSD and optical intensity on the AC and RI are investigated. It is found that AC and RI are strongly affected by the optical intensity and the size of the LSD.

Matrix Krylov subspace methods for image restoration

Directory of Open Access Journals (Sweden)

khalide jbilou

2015-09-01

Full Text Available In the present paper, we consider some matrix Krylov subspace methods for solving ill-posed linear matrix equations and in those problems coming from the restoration of blurred and noisy images. Applying the well known Tikhonov regularization procedure leads to a Sylvester matrix equation depending the Tikhonov regularized parameter. We apply the matrix versions of the well known Krylov subspace methods, namely the Least Squared (LSQR and the conjugate gradient (CG methods to get approximate solutions representing the restored images. Some numerical tests are presented to show the effectiveness of the proposed methods.

Robust Stability and H∞ Control of Uncertain Piecewise Linear Switched Systems with Filippov Solutions

DEFF Research Database (Denmark)

Ahmadi, Mohamadreza; Mojallali, Hamed; Wisniewski, Rafal

2012-01-01

This paper addresses the robust stability and control problem of uncertain piecewise linear switched systems where, instead of the conventional Carathe ́odory solutions, we allow for Filippov solutions. In other words, in contrast to the previous studies, solutions with infinite switching in fini...... algorithm is proposed to surmount the aforementioned matrix inequality conditions....... time along the facets and on faces of arbitrary dimensions are also taken into account. Firstly, based on earlier results, the stability problem of piecewise linear systems with Filippov solutions is translated into a number of linear matrix inequality feasibility tests. Subsequently, a set of matrix...... inequalities are brought forward, which determines the asymptotic stability of the Filippov solutions of a given uncertain piecewise linear system. Afterwards, bilinear matrix inequality conditions for synthesizing a robust controller with a guaranteed H∞ per- formance are formulated. Finally, a V-K iteration...

Density changes in shear bands of a metallic glass determined by correlative analytical transmission electron microscopy

Energy Technology Data Exchange (ETDEWEB)

Rösner, Harald, E-mail: rosner@uni-muenster.de [Institut für Materialphysik, Westfälische Wilhelms-Universität Münster, Wilhelm-Klemm-Strasse 10, D-48149 Münster (Germany); Peterlechner, Martin [Institut für Materialphysik, Westfälische Wilhelms-Universität Münster, Wilhelm-Klemm-Strasse 10, D-48149 Münster (Germany); Kübel, Christian [Karlsruhe Institute of Technology (KIT), Institute of Nanotechnology (INT), Hermann-von-Helmholtz-Platz 1, D-76344 Eggenstein-Leopoldshafen (Germany); Karlsruhe Nano Micro Facility (KNMF), Karlsruhe Institute of Technology (KIT), D-76344 Eggenstein-Leopoldshafen (Germany); Schmidt, Vitalij [Institut für Materialphysik, Westfälische Wilhelms-Universität Münster, Wilhelm-Klemm-Strasse 10, D-48149 Münster (Germany); Wilde, Gerhard [Institut für Materialphysik, Westfälische Wilhelms-Universität Münster, Wilhelm-Klemm-Strasse 10, D-48149 Münster (Germany); Institute of Nanochemistry and Nanobiology, School of Environmental and Chemical Engineering, Shanghai University, Shanghai 200444 (China)

2014-07-01

Density changes between sheared zones and their surrounding amorphous matrix as a result of plastic deformation in a cold-rolled metallic glass (melt-spun Al{sub 88}Y{sub 7}Fe{sub 5}) were determined using high-angle annular dark-field (HAADF) detector intensities supplemented by electron-energy loss spectroscopy (EELS), energy-dispersive X-ray (EDX) and nano-beam diffraction analyses. Sheared zones or shear bands were observed as regions of bright or dark contrast arising from a higher or lower density relative to the matrix. Moreover, abrupt contrast changes from bright to dark and vice versa were found within individual shear bands. We associate the decrease in density mainly with an enhanced free volume in the shear bands and the increase in density with concomitant changes of the mass. This interpretation is further supported by changes in the zero loss and Plasmon signal originating from such sites. The limits of this new approach are discussed. - Highlights: • We describe a novel approach for measuring densities in shear bands of metallic glasses. • The linear relation of the dark-field intensity I/I{sub 0} and the mass thickness ρt was used. • Individual shear bands showed abrupt contrast changes from bright to dark and vice versa. • Density changes ranging from about −10% to +6% were found for such shear bands. • Mixtures of amorphous/medium range ordered domains were found within the shear bands.

Student Learning of Basis, Span and Linear Independence in Linear Algebra

Science.gov (United States)

Stewart, Sepideh; Thomas, Michael O. J.

2010-01-01

One of the earlier, more challenging concepts in linear algebra at university is that of basis. Students are often taught procedurally how to find a basis for a subspace using matrix manipulation, but may struggle with understanding the construct of basis, making further progress harder. We believe one reason for this is because students have…

SNR Estimation in Linear Systems with Gaussian Matrices

KAUST Repository

Suliman, Mohamed Abdalla Elhag; Alrashdi, Ayed; Ballal, Tarig; Al-Naffouri, Tareq Y.

2017-01-01

This letter proposes a highly accurate algorithm to estimate the signal-to-noise ratio (SNR) for a linear system from a single realization of the received signal. We assume that the linear system has a Gaussian matrix with one sided left correlation. The unknown entries of the signal and the noise are assumed to be independent and identically distributed with zero mean and can be drawn from any distribution. We use the ridge regression function of this linear model in company with tools and techniques adapted from random matrix theory to achieve, in closed form, accurate estimation of the SNR without prior statistical knowledge on the signal or the noise. Simulation results show that the proposed method is very accurate.

SNR Estimation in Linear Systems with Gaussian Matrices

KAUST Repository

Suliman, Mohamed Abdalla Elhag

2017-09-27

This letter proposes a highly accurate algorithm to estimate the signal-to-noise ratio (SNR) for a linear system from a single realization of the received signal. We assume that the linear system has a Gaussian matrix with one sided left correlation. The unknown entries of the signal and the noise are assumed to be independent and identically distributed with zero mean and can be drawn from any distribution. We use the ridge regression function of this linear model in company with tools and techniques adapted from random matrix theory to achieve, in closed form, accurate estimation of the SNR without prior statistical knowledge on the signal or the noise. Simulation results show that the proposed method is very accurate.

A high-accuracy optical linear algebra processor for finite element applications

Science.gov (United States)

Casasent, D.; Taylor, B. K.

1984-01-01

Optical linear processors are computationally efficient computers for solving matrix-matrix and matrix-vector oriented problems. Optical system errors limit their dynamic range to 30-40 dB, which limits their accuray to 9-12 bits. Large problems, such as the finite element problem in structural mechanics (with tens or hundreds of thousands of variables) which can exploit the speed of optical processors, require the 32 bit accuracy obtainable from digital machines. To obtain this required 32 bit accuracy with an optical processor, the data can be digitally encoded, thereby reducing the dynamic range requirements of the optical system (i.e., decreasing the effect of optical errors on the data) while providing increased accuracy. This report describes a new digitally encoded optical linear algebra processor architecture for solving finite element and banded matrix-vector problems. A linear static plate bending case study is described which quantities the processor requirements. Multiplication by digital convolution is explained, and the digitally encoded optical processor architecture is advanced.

Study of effects gamma radiation linear low density polyethylene (LLDPE) injected

International Nuclear Information System (INIS)

Oliveira, Ana Claudia Feitoza de

2014-01-01

The use of package sterilization through gamma radiation aim to reduce the microbiological contamination. The linear low density polyethylene (LLDPE) can be obtained by a process in solution, suspension or gaseous phase, depending on the type of the catalyzer used, that can be heterogeneous, or homogeneous, or metallocenes Ziegler-Natta. According to the literature, the gamma radiation presents a high penetration at polymeric materials causing the appearing of scissions, reticulation, and degradation when oxygen presence. This paper were irradiated with 60 Co with 2000 kCi of activity, in presence of air, samples of LLDPE injected. Utilized doses of 5, 10, 20, 50 or 100 kGy, and about 5 kGy.h -1 dose rates, at room temperature. After irradiation, the samples were heated for 60 min at 100 deg C to promote recombination and annihilation of residual radicals. For characterization of PEBLD were used methods; Melt flow index, swelling, gel fraction, Fourier Transform Infrared (FTIR), Differential Scanning Calorimetry (DSC), X-Ray Diffraction (DRX), Thermogravimetric Analysis (TG), Dynamic Mechanical Analysis (DMA), rheological measurements, Scanning Electronic Microscopy and mechanical tests to identify the effects or gamma radiation in polyethylene. (author)

Efficient density matrix renormalization group algorithm to study Y junctions with integer and half-integer spin

KAUST Repository

Kumar, Manoranjan

2016-02-03

An efficient density matrix renormalization group (DMRG) algorithm is presented and applied to Y junctions, systems with three arms of n sites that meet at a central site. The accuracy is comparable to DMRG of chains. As in chains, new sites are always bonded to the most recently added sites and the superblock Hamiltonian contains only new or once renormalized operators. Junctions of up to N=3n+1≈500 sites are studied with antiferromagnetic (AF) Heisenberg exchange J between nearest-neighbor spins S or electron transfer t between nearest neighbors in half-filled Hubbard models. Exchange or electron transfer is exclusively between sites in two sublattices with NA≠NB. The ground state (GS) and spin densities ρr=⟨Szr⟩ at site r are quite different for junctions with S=1/2, 1, 3/2, and 2. The GS has finite total spin SG=2S(S) for even (odd) N and for MG=SG in the SG spin manifold, ρr>0(<0) at sites of the larger (smaller) sublattice. S=1/2 junctions have delocalized states and decreasing spin densities with increasing N. S=1 junctions have four localized Sz=1/2 states at the end of each arm and centered on the junction, consistent with localized states in S=1 chains with finite Haldane gap. The GS of S=3/2 or 2 junctions of up to 500 spins is a spin density wave with increased amplitude at the ends of arms or near the junction. Quantum fluctuations completely suppress AF order in S=1/2 or 1 junctions, as well as in half-filled Hubbard junctions, but reduce rather than suppress AF order in S=3/2 or 2 junctions.

Efficient density matrix renormalization group algorithm to study Y junctions with integer and half-integer spin

KAUST Repository

Kumar, Manoranjan; Parvej, Aslam; Thomas, Simil; Ramasesha, S.; Soos, Z. G.

2016-01-01

An efficient density matrix renormalization group (DMRG) algorithm is presented and applied to Y junctions, systems with three arms of n sites that meet at a central site. The accuracy is comparable to DMRG of chains. As in chains, new sites are always bonded to the most recently added sites and the superblock Hamiltonian contains only new or once renormalized operators. Junctions of up to N=3n+1≈500 sites are studied with antiferromagnetic (AF) Heisenberg exchange J between nearest-neighbor spins S or electron transfer t between nearest neighbors in half-filled Hubbard models. Exchange or electron transfer is exclusively between sites in two sublattices with NA≠NB. The ground state (GS) and spin densities ρr=⟨Szr⟩ at site r are quite different for junctions with S=1/2, 1, 3/2, and 2. The GS has finite total spin SG=2S(S) for even (odd) N and for MG=SG in the SG spin manifold, ρr>0(<0) at sites of the larger (smaller) sublattice. S=1/2 junctions have delocalized states and decreasing spin densities with increasing N. S=1 junctions have four localized Sz=1/2 states at the end of each arm and centered on the junction, consistent with localized states in S=1 chains with finite Haldane gap. The GS of S=3/2 or 2 junctions of up to 500 spins is a spin density wave with increased amplitude at the ends of arms or near the junction. Quantum fluctuations completely suppress AF order in S=1/2 or 1 junctions, as well as in half-filled Hubbard junctions, but reduce rather than suppress AF order in S=3/2 or 2 junctions.

Verification of Linear (In)Dependence in Finite Precision Arithmetic

Czech Academy of Sciences Publication Activity Database

Rohn, Jiří

2014-01-01

Roč. 8, č. 3-4 (2014), s. 323-328 ISSN 1661-8289 Institutional support: RVO:67985807 Keywords : linear dependence * linear independence * pseudoinverse matrix * finite precision arithmetic * verification * MATLAB file Subject RIV: BA - General Mathematics

Studies Involving Immobilization Of Hazardous Wastes In Cement-ilmenite Matrix

International Nuclear Information System (INIS)

El-Dakrory, A.M.; Sayed, M.S.; Adham, K.

1999-01-01

Ilmenite was added to Ordinary Portland Cement to Modify the characteristic properties of the matrix as density, compressive strength and thermal stability . Coal tar and radiocesium were solidified as hazardous waste in cement-ilmenite matrix. The physical properties as density, sitting times and porosity were studied. The mechanical properties as compressive strength values and the chemical properties as leaching were measured

Elements of matrix modeling and computing with Matlab

CERN Document Server

White, Robert E

2006-01-01

As discrete models and computing have become more common, there is a need to study matrix computation and numerical linear algebra. Encompassing a diverse mathematical core, Elements of Matrix Modeling and Computing with MATLAB examines a variety of applications and their modeling processes, showing you how to develop matrix models and solve algebraic systems. Emphasizing practical skills, it creates a bridge from problems with two and three variables to more realistic problems that have additional variables. Elements of Matrix Modeling and Computing with MATLAB focuses on seven basic applicat

Subroutine library for error estimation of matrix computation (Ver. 1.0)

International Nuclear Information System (INIS)

Ichihara, Kiyoshi; Shizawa, Yoshihisa; Kishida, Norio

1999-03-01

'Subroutine Library for Error Estimation of Matrix Computation' is a subroutine library which aids the users in obtaining the error ranges of the linear system's solutions or the Hermitian matrices' eigenvalues. This library contains routines for both sequential computers and parallel computers. The subroutines for linear system error estimation calculate norms of residual vectors, matrices's condition numbers, error bounds of solutions and so on. The subroutines for error estimation of Hermitian matrix eigenvalues derive the error ranges of the eigenvalues according to the Korn-Kato's formula. The test matrix generators supply the matrices appeared in the mathematical research, the ones randomly generated and the ones appeared in the application programs. This user's manual contains a brief mathematical background of error analysis on linear algebra and usage of the subroutines. (author)

Majorana zero modes and long range edge correlation in interacting Kitaev chains: analytic solutions and density-matrix-renormalization-group study.

Science.gov (United States)

Miao, Jian-Jian; Jin, Hui-Ke; Zhang, Fu-Chun; Zhou, Yi

2018-01-11

We study Kitaev model in one-dimension with open boundary condition by using exact analytic methods for non-interacting system at zero chemical potential as well as in the symmetric case of Δ = t, and by using density-matrix-renormalization-group method for interacting system with nearest neighbor repulsion interaction. We suggest and examine an edge correlation function of Majorana fermions to characterize the long range order in the topological superconducting states and study the phase diagram of the interating Kitaev chain.

Polarization observables in the longitudinal basis for pseudo-scalar meson photoproduction using a density matrix approach