A simplified density matrix minimization for linear scaling self-consistent field theory
International Nuclear Information System (INIS)
Challacombe, M.
1999-01-01
A simplified version of the Li, Nunes and Vanderbilt [Phys. Rev. B 47, 10891 (1993)] and Daw [Phys. Rev. B 47, 10895 (1993)] density matrix minimization is introduced that requires four fewer matrix multiplies per minimization step relative to previous formulations. The simplified method also exhibits superior convergence properties, such that the bulk of the work may be shifted to the quadratically convergent McWeeny purification, which brings the density matrix to idempotency. Both orthogonal and nonorthogonal versions are derived. The AINV algorithm of Benzi, Meyer, and Tuma [SIAM J. Sci. Comp. 17, 1135 (1996)] is introduced to linear scaling electronic structure theory, and found to be essential in transformations between orthogonal and nonorthogonal representations. These methods have been developed with an atom-blocked sparse matrix algebra that achieves sustained megafloating point operations per second rates as high as 50% of theoretical, and implemented in the MondoSCF suite of linear scaling SCF programs. For the first time, linear scaling Hartree - Fock theory is demonstrated with three-dimensional systems, including water clusters and estane polymers. The nonorthogonal minimization is shown to be uncompetitive with minimization in an orthonormal representation. An early onset of linear scaling is found for both minimal and double zeta basis sets, and crossovers with a highly optimized eigensolver are achieved. Calculations with up to 6000 basis functions are reported. The scaling of errors with system size is investigated for various levels of approximation. copyright 1999 American Institute of Physics
Ground states of linear rotor chains via the density matrix renormalization group
Iouchtchenko, Dmitri; Roy, Pierre-Nicholas
2018-04-01
In recent years, experimental techniques have enabled the creation of ultracold optical lattices of molecules and endofullerene peapod nanomolecular assemblies. It was previously suggested that the rotor model resulting from the placement of dipolar linear rotors in one-dimensional lattices at low temperature has a transition between ordered and disordered phases. We use the density matrix renormalization group (DMRG) to compute ground states of chains of up to 100 rotors and provide further evidence of the phase transition in the form of a diverging entanglement entropy. We also propose two methods and present some first steps toward rotational spectra of such molecular assemblies using DMRG. The present work showcases the power of DMRG in this new context of interacting molecular rotors and opens the door to the study of fundamental questions regarding criticality in systems with continuous degrees of freedom.
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 algebra for linear models
Gruber, Marvin H J
2013-01-01
Matrix methods have evolved from a tool for expressing statistical problems to an indispensable part of the development, understanding, and use of various types of complex statistical analyses. This evolution has made matrix methods a vital part of statistical education. Traditionally, matrix methods are taught in courses on everything from regression analysis to stochastic processes, thus creating a fractured view of the topic. Matrix Algebra for Linear Models offers readers a unique, unified view of matrix analysis theory (where and when necessary), methods, and their applications. Written f
International Nuclear Information System (INIS)
Meer, R. van; Gritsenko, O. V.; Baerends, E. J.
2014-01-01
Time dependent density matrix functional theory in its adiabatic linear response formulation delivers exact excitation energies ω α and oscillator strengths f α for two-electron systems if extended to the so-called phase including natural orbital (PINO) theory. The Löwdin-Shull expression for the energy of two-electron systems in terms of the natural orbitals and their phases affords in this case an exact phase-including natural orbital functional (PILS), which is non-primitive (contains other than just J and K integrals). In this paper, the extension of the PILS functional to N-electron systems is investigated. With the example of an elementary primitive NO functional (BBC1) it is shown that current density matrix functional theory ground state functionals, which were designed to produce decent approximations to the total energy, fail to deliver a qualitatively correct structure of the (inverse) response function, due to essential deficiencies in the reconstruction of the two-body reduced density matrix (2RDM). We now deduce essential features of an N-electron functional from a wavefunction Ansatz: The extension of the two-electron Löwdin-Shull wavefunction to the N-electron case informs about the phase information. In this paper, applications of this extended Löwdin-Shull (ELS) functional are considered for the simplest case, ELS(1): one (dissociating) two-electron bond in the field of occupied (including core) orbitals. ELS(1) produces high quality ω α (R) curves along the bond dissociation coordinate R for the molecules LiH, Li 2 , and BH with the two outer valence electrons correlated. All of these results indicate that response properties are much more sensitive to deficiencies in the reconstruction of the 2RDM than the ground state energy, since derivatives of the functional with respect to both the NOs and the occupation numbers need to be accurate
Hine, N D M; Haynes, P D; Mostofi, A A; Payne, M C
2010-09-21
We present calculations of formation energies of defects in an ionic solid (Al(2)O(3)) extrapolated to the dilute limit, corresponding to a simulation cell of infinite size. The large-scale calculations required for this extrapolation are enabled by developments in the approach to parallel sparse matrix algebra operations, which are central to linear-scaling density-functional theory calculations. The computational cost of manipulating sparse matrices, whose sizes are determined by the large number of basis functions present, is greatly improved with this new approach. We present details of the sparse algebra scheme implemented in the ONETEP code using hierarchical sparsity patterns, and demonstrate its use in calculations on a wide range of systems, involving thousands of atoms on hundreds to thousands of parallel processes.
Energy Technology Data Exchange (ETDEWEB)
Kozlowski, K.K.
2010-12-15
Starting from the form factor expansion in finite volume, we derive the multidimensional generalization of the so-called Natte series for the zero-temperature, time and distance dependent reduced density matrix in the non-linear Schroedinger model. This representation allows one to read-off straightforwardly the long-time/large-distance asymptotic behavior of this correlator. Our method of analysis reduces the complexity of the computation of the asymptotic behavior of correlation functions in the so-called interacting integrable models, to the one appearing in free fermion equivalent models. We compute explicitly the first few terms appearing in the asymptotic expansion. Part of these terms stems from excitations lying away from the Fermi boundary, and hence go beyond what can be obtained by using the CFT/Luttinger liquid based predictions. (orig.)
Matrix Tricks for Linear Statistical Models
Puntanen, Simo; Styan, George PH
2011-01-01
In teaching linear statistical models to first-year graduate students or to final-year undergraduate students there is no way to proceed smoothly without matrices and related concepts of linear algebra; their use is really essential. Our experience is that making some particular matrix tricks very familiar to students can substantially increase their insight into linear statistical models (and also multivariate statistical analysis). In matrix algebra, there are handy, sometimes even very simple "tricks" which simplify and clarify the treatment of a problem - both for the student and
Applied linear algebra and matrix analysis
Shores, Thomas S
2018-01-01
In its second edition, this textbook offers a fresh approach to matrix and linear algebra. Its blend of theory, computational exercises, and analytical writing projects is designed to highlight the interplay between these aspects of an application. This approach places special emphasis on linear algebra as an experimental science that provides tools for solving concrete problems. The second edition’s revised text discusses applications of linear algebra like graph theory and network modeling methods used in Google’s PageRank algorithm. Other new materials include modeling examples of diffusive processes, linear programming, image processing, digital signal processing, and Fourier analysis. These topics are woven into the core material of Gaussian elimination and other matrix operations; eigenvalues, eigenvectors, and discrete dynamical systems; and the geometrical aspects of vector spaces. Intended for a one-semester undergraduate course without a strict calculus prerequisite, Applied Linear Algebra and M...
Hartree--Fock density matrix equation
International Nuclear Information System (INIS)
Cohen, L.; Frishberg, C.
1976-01-01
An equation for the Hartree--Fock density matrix is discussed and the possibility of solving this equation directly for the density matrix instead of solving the Hartree--Fock equation for orbitals is considered. Toward that end the density matrix is expanded in a finite basis to obtain the matrix representative equation. The closed shell case is considered. Two numerical schemes are developed and applied to a number of examples. One example is given where the standard orbital method does not converge while the method presented here does
Zhong, Zai-Zhe
2004-01-01
The partial separability of multipartite qubit density matrixes is strictly defined. We give a reduction way from N-partite qubit density matrixes to bipartite qubit density matrixes, and prove a necessary condition that a N-partite qubit density matrix to be partially separable is its reduced density matrix to satisfy PPT condition.
Gradient-based stochastic estimation of the density matrix
Wang, Zhentao; Chern, Gia-Wei; Batista, Cristian D.; Barros, Kipton
2018-03-01
Fast estimation of the single-particle density matrix is key to many applications in quantum chemistry and condensed matter physics. The best numerical methods leverage the fact that the density matrix elements f(H)ij decay rapidly with distance rij between orbitals. This decay is usually exponential. However, for the special case of metals at zero temperature, algebraic decay of the density matrix appears and poses a significant numerical challenge. We introduce a gradient-based probing method to estimate all local density matrix elements at a computational cost that scales linearly with system size. For zero-temperature metals, the stochastic error scales like S-(d+2)/2d, where d is the dimension and S is a prefactor to the computational cost. The convergence becomes exponential if the system is at finite temperature or is insulating.
Generating Nice Linear Systems for Matrix Gaussian Elimination
Homewood, L. James
2004-01-01
In this article an augmented matrix that represents a system of linear equations is called nice if a sequence of elementary row operations that reduces the matrix to row-echelon form, through matrix Gaussian elimination, does so by restricting all entries to integers in every step. Many instructors wish to use the example of matrix Gaussian…
Transition matrices and orbitals from reduced density matrix theory
Energy Technology Data Exchange (ETDEWEB)
Etienne, Thibaud [Université de Lorraine – Nancy, Théorie-Modélisation-Simulation, SRSMC, Boulevard des Aiguillettes 54506, Vandoeuvre-lès-Nancy (France); CNRS, Théorie-Modélisation-Simulation, SRSMC, Boulevard des Aiguillettes 54506, Vandoeuvre-lès-Nancy (France); Unité de Chimie Physique Théorique et Structurale, Université de Namur, Rue de Bruxelles 61, 5000 Namur (Belgium)
2015-06-28
In this contribution, we report two different methodologies for characterizing the electronic structure reorganization occurring when a chromophore undergoes an electronic transition. For the first method, we start by setting the theoretical background necessary to the reinterpretation through simple tensor analysis of (i) the transition density matrix and (ii) the natural transition orbitals in the scope of reduced density matrix theory. This novel interpretation is made more clear thanks to a short compendium of the one-particle reduced density matrix theory in a Fock space. The formalism is further applied to two different classes of excited states calculation methods, both requiring a single-determinant reference, that express an excited state as a hole-particle mono-excited configurations expansion, to which particle-hole correlation is coupled (time-dependent Hartree-Fock/time-dependent density functional theory) or not (configuration interaction single/Tamm-Dancoff approximation). For the second methodology presented in this paper, we introduce a novel and complementary concept related to electronic transitions with the canonical transition density matrix and the canonical transition orbitals. Their expression actually reflects the electronic cloud polarisation in the orbital space with a decomposition based on the actual contribution of one-particle excitations from occupied canonical orbitals to virtual ones. This approach validates our novel interpretation of the transition density matrix elements in terms of the Euclidean norm of elementary transition vectors in a linear tensor space. A proper use of these new concepts leads to the conclusion that despite the different principles underlying their construction, they provide two equivalent excited states topological analyses. This connexion is evidenced through simple illustrations of (in)organic dyes electronic transitions analysis.
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
A real-space stochastic density matrix approach for density functional electronic structure.
Beck, Thomas L
2015-12-21
The recent development of real-space grid methods has led to more efficient, accurate, and adaptable approaches for large-scale electrostatics and density functional electronic structure modeling. With the incorporation of multiscale techniques, linear-scaling real-space solvers are possible for density functional problems if localized orbitals are used to represent the Kohn-Sham energy functional. These methods still suffer from high computational and storage overheads, however, due to extensive matrix operations related to the underlying wave function grid representation. In this paper, an alternative stochastic method is outlined that aims to solve directly for the one-electron density matrix in real space. In order to illustrate aspects of the method, model calculations are performed for simple one-dimensional problems that display some features of the more general problem, such as spatial nodes in the density matrix. This orbital-free approach may prove helpful considering a future involving increasingly parallel computing architectures. Its primary advantage is the near-locality of the random walks, allowing for simultaneous updates of the density matrix in different regions of space partitioned across the processors. In addition, it allows for testing and enforcement of the particle number and idempotency constraints through stabilization of a Feynman-Kac functional integral as opposed to the extensive matrix operations in traditional approaches.
Generalised Assignment Matrix Methodology in Linear Programming
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…
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.
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.
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)
Matrix preconditioning: a robust operation for optical linear algebra processors.
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.
Compressor Surge Control Design Using Linear Matrix Inequality Approach
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...
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)
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
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...
Single-particle density matrix of liquid 4He
International Nuclear Information System (INIS)
Vakarchuk, I.A.
2008-01-01
The density single-particle matrix in the coordinate notation was calculated based on the expression for the interacting Bose-particle N system density matrix. Under the low temperatures the mentioned matrix in the first approximation enables to reproduce the Bogoliubov theory results. In the classical terms the mentioned theory enables to reproduce the results of the theory of the classical fluids in the approximation of the chaotic phases. On the basis of the density single-particle matrix one managed to obtain the function of the pulse distribution of the particles, the Bose-liquid average kinetic energy, and to study the Bose-Einstein condensation phenomenon [ru
Global quantum discord and matrix product density operators
Huang, Hai-Lin; Cheng, Hong-Guang; Guo, Xiao; Zhang, Duo; Wu, Yuyin; Xu, Jian; Sun, Zhao-Yu
2018-06-01
In a previous study, we have proposed a procedure to study global quantum discord in 1D chains whose ground states are described by matrix product states [Z.-Y. Sun et al., Ann. Phys. 359, 115 (2015)]. In this paper, we show that with a very simple generalization, the procedure can be used to investigate quantum mixed states described by matrix product density operators, such as quantum chains at finite temperatures and 1D subchains in high-dimensional lattices. As an example, we study the global discord in the ground state of a 2D transverse-field Ising lattice, and pay our attention to the scaling behavior of global discord in 1D sub-chains of the lattice. We find that, for any strength of the magnetic field, global discord always shows a linear scaling behavior as the increase of the length of the sub-chains. In addition, global discord and the so-called "discord density" can be used to indicate the quantum phase transition in the model. Furthermore, based upon our numerical results, we make some reliable predictions about the scaling of global discord defined on the n × n sub-squares in the lattice.
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...
Minimal solution of linear formed fuzzy matrix equations
Directory of Open Access Journals (Sweden)
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.
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...
Linear System of Equations, Matrix Inversion, and Linear Programming Using MS Excel
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…
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 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.
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
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
Efficient perturbation theory to improve the density matrix renormalization group
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.
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.
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
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.
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)
Exact solution of some linear matrix equations using algebraic methods
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.
The ab-initio density matrix renormalization group in practice.
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.
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.
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.
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
International Nuclear Information System (INIS)
Mishchenko, Michael I.; Liu, Li; Mackowski, Daniel W.
2013-01-01
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. -- Highlights: ► New superposition T-matrix code is applied to soot aerosols. ► Quasi-Rayleigh side-scattering peak in linear depolarization (LD) is explained. ► LD measurements can be used for morphological characterization of soot aerosols
The time-dependent density matrix renormalisation group method
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.
The density-matrix renormalization group: a short introduction.
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.
Spectral function from Reduced Density Matrix Functional Theory
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.
Combining Step Gradients and Linear Gradients in Density.
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.
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)
Computing the Density Matrix in Electronic Structure Theory on Graphics Processing Units.
Cawkwell, M J; Sanville, E J; Mniszewski, S M; Niklasson, Anders M N
2012-11-13
The self-consistent solution of a Schrödinger-like equation for the density matrix is a critical and computationally demanding step in quantum-based models of interatomic bonding. This step was tackled historically via the diagonalization of the Hamiltonian. We have investigated the performance and accuracy of the second-order spectral projection (SP2) algorithm for the computation of the density matrix via a recursive expansion of the Fermi operator in a series of generalized matrix-matrix multiplications. We demonstrate that owing to its simplicity, the SP2 algorithm [Niklasson, A. M. N. Phys. Rev. B2002, 66, 155115] is exceptionally well suited to implementation on graphics processing units (GPUs). The performance in double and single precision arithmetic of a hybrid GPU/central processing unit (CPU) and full GPU implementation of the SP2 algorithm exceed those of a CPU-only implementation of the SP2 algorithm and traditional matrix diagonalization when the dimensions of the matrices exceed about 2000 × 2000. Padding schemes for arrays allocated in the GPU memory that optimize the performance of the CUBLAS implementations of the level 3 BLAS DGEMM and SGEMM subroutines for generalized matrix-matrix multiplications are described in detail. The analysis of the relative performance of the hybrid CPU/GPU and full GPU implementations indicate that the transfer of arrays between the GPU and CPU constitutes only a small fraction of the total computation time. The errors measured in the self-consistent density matrices computed using the SP2 algorithm are generally smaller than those measured in matrices computed via diagonalization. Furthermore, the errors in the density matrices computed using the SP2 algorithm do not exhibit any dependence of system size, whereas the errors increase linearly with the number of orbitals when diagonalization is employed.
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
International Nuclear Information System (INIS)
Song, Xizi; Xu, Yanbin; Dong, Feng
2017-01-01
Electrical resistance tomography (ERT) is a promising measurement technique with important industrial and clinical applications. However, with limited effective measurements, it suffers from poor spatial resolution due to the ill-posedness of the inverse problem. Recently, there has been an increasing research interest in hybrid imaging techniques, utilizing couplings of physical modalities, because these techniques obtain much more effective measurement information and promise high resolution. Ultrasound modulated electrical impedance tomography (UMEIT) is one of the newly developed hybrid imaging techniques, which combines electric and acoustic modalities. A linearized image reconstruction method based on power density is proposed for UMEIT. The interior data, power density distribution, is adopted to reconstruct the conductivity distribution with the proposed image reconstruction method. At the same time, relating the power density change to the change in conductivity, the Jacobian matrix is employed to make the nonlinear problem into a linear one. The analytic formulation of this Jacobian matrix is derived and its effectiveness is also verified. In addition, different excitation patterns are tested and analyzed, and opposite excitation provides the best performance with the proposed method. Also, multiple power density distributions are combined to implement image reconstruction. Finally, image reconstruction is implemented with the linear back-projection (LBP) algorithm. Compared with ERT, with the proposed image reconstruction method, UMEIT can produce reconstructed images with higher quality and better quantitative evaluation results. (paper)
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.
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...
Precision measurements of linear scattering density using muon tomography
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.
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)
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.
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
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
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.
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.
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.
Watching excitons move: the time-dependent transition density matrix
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.
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
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.
Development and application of a density dependent matrix ...
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
International Nuclear Information System (INIS)
Kussmann, Jörg; Luenser, Arne; Beer, Matthias; Ochsenfeld, Christian
2015-01-01
An analytical method to calculate the molecular vibrational Hessian matrix at the self-consistent field level is presented. By analysis of the multipole expansions of the relevant derivatives of Coulomb-type two-electron integral contractions, we show that the effect of the perturbation on the electronic structure due to the displacement of nuclei decays at least as r −2 instead of r −1 . The perturbation is asymptotically local, and the computation of the Hessian matrix can, in principle, be performed with O(N) complexity. Our implementation exhibits linear scaling in all time-determining steps, with some rapid but quadratic-complexity steps remaining. Sample calculations illustrate linear or near-linear scaling in the construction of the complete nuclear Hessian matrix for sparse systems. For more demanding systems, scaling is still considerably sub-quadratic to quadratic, depending on the density of the underlying electronic structure
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.
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
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
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.
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)
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).
Further results on "Robust MPC using Linear Matrix Inequalities"
Lazar, M.; Heemels, W.P.M.H.; Munoz de la Pena, D.; Alamo, T.
2008-01-01
This paper presents a novel method for designing the terminal cost and the auxiliary control law (ACL) for robust MPC of uncertain linear systems, such that ISS is a priori guaranteed for the closed-loop system. The method is based on the solution of a set of LMIs. An explicit relation is
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.
Extensions of linear-quadratic control, optimization and matrix theory
Jacobson, David H
1977-01-01
In this book, we study theoretical and practical aspects of computing methods for mathematical modelling of nonlinear systems. A number of computing techniques are considered, such as methods of operator approximation with any given accuracy; operator interpolation techniques including a non-Lagrange interpolation; methods of system representation subject to constraints associated with concepts of causality, memory and stationarity; methods of system representation with an accuracy that is the best within a given class of models; methods of covariance matrix estimation;methods for low-rank mat
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)
Extending the range of real time density matrix renormalization group simulations
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.
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
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.
Fuzzy attitude control of solar sail via linear matrix inequalities
Baculi, Joshua; Ayoubi, Mohammad A.
2017-09-01
This study presents a fuzzy tracking controller based on the Takagi-Sugeno (T-S) fuzzy model of the solar sail. First, the T-S fuzzy model is constructed by linearizing the existing nonlinear equations of motion of the solar sail. Then, the T-S fuzzy model is used to derive the state feedback controller gains for the Twin Parallel Distributed Compensation (TPDC) technique. The TPDC tracks and stabilizes the attitude of the solar sail to any desired state in the presence of parameter uncertainties and external disturbances while satisfying actuator constraints. The performance of the TPDC is compared to a PID controller that is tuned using the Ziegler-Nichols method. Numerical simulation shows the TPDC outperforms the PID controller when stabilizing the solar sail to a desired state.
Chosen interval methods for solving linear interval systems with special type of matrix
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.
Reduced density-matrix functional theory: Correlation and spectroscopy.
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.
Linear Parametric Sensitivity Analysis of the Constraint Coefficient Matrix in Linear Programs
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 ...
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.
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
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....
The finite temperature density matrix and two-point correlations in the antiferromagnetic XXZ chain
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.
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.
Linear models in matrix form a hands-on approach for the behavioral sciences
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 ...
Linear Parametric Sensitivity Analysis of the Constraint Coefficient Matrix in Linear Programs
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
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.
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
The detection of influential subsets in linear regression using an influence matrix
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...
Non-linear density-dependent effects of an intertidal ecosystem engineer.
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.
Matrix form of Legendre polynomials for solving linear integro-differential equations of high order
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.
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)
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.
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
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.)
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.
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 $B(\\lambda.$
Classification of the linear canonical transformation and its associated real symplectic matrix
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
Linear programming models and methods of matrix games with payoffs of triangular fuzzy numbers
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 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.
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.
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...
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
New final doublets and power densities for the international linear ...
Indian Academy of Sciences (India)
Abstract. In this paper we use current and proposed final doublet magnet technologies to reoptimise the interaction region of the international linear collider and reduce the power losses. The result is a set of three new final doublet layouts with improved beam transport properties. The effect of localised power deposition and ...
High-density ionization with an intense linear focus discharge
International Nuclear Information System (INIS)
Lee, T.N.
1975-01-01
Some experimental results obtained with a linear focus device are described. Measurements include plasma diagnostics made with fast photography, pinhole x-ray photography, and x-ray spectroscopy in the photon energy range of 6 to 35 0 keV. (MOW)
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.
Extreme hydrogen plasma densities achieved in a linear plasma generator
Rooij, van G.J.; Veremiyenko, V.P.; Goedheer, W.J.; Groot, de B.; Kleyn, A.W.; Smeets, P.H.M.; Versloot, T.W.; Whyte, D.G.; Engeln, R.A.H.; Schram, D.C.; Lopes Cardozo, N.J.
2007-01-01
A magnetized hydrogen plasma beam was generated with a cascaded arc, expanding in a vacuum vessel at an axial magnetic field of up to 1.6 T. Its characteristics were measured at a distance of 4 cm from the nozzle: up to a 2 cm beam diameter, 7.5×1020 m-3 electron density, ~2 eV electron and ion
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.
Advanced topics in linear algebra weaving matrix problems through the Weyr form
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
Batched Triangular Dense Linear Algebra Kernels for Very Small Matrix Sizes on GPUs
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
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.
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...
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....
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.
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.
A unified approach to fixed-order controller design via linear matrix inequalities
Directory of Open Access Journals (Sweden)
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.
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
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)
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.
External field as the functional of inhomogeneous density and the density matrix functional approach
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
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.)
Nanofiber density determines endothelial cell behavior on hydrogel matrix
Energy Technology Data Exchange (ETDEWEB)
Berti, Fernanda V., E-mail: fernanda@intelab.ufsc.br [Department of Chemical and Food Engineering, Federal University of Santa Catarina, 88040-900 Florianópolis, SC (Brazil); Rambo, Carlos R. [Department of Electrical Engineering, Federal University of Santa Catarina, 88040-900 Florianópolis, SC (Brazil); Dias, Paulo F. [Department of Cell Biology, Embryology and Genetics, Federal University of Santa Catarina, 88040-900 Florianópolis, SC (Brazil); Porto, Luismar M. [Department of Chemical and Food Engineering, Federal University of Santa Catarina, 88040-900 Florianópolis, SC (Brazil)
2013-12-01
When cultured under static conditions, bacterial cellulose pellicles, by the nature of the polymer synthesis that involves molecular oxygen, are characterized by two distinct surface sides. The upper surface is denser in fibers (entangled) than the lower surface that shows greater surface porosity. Human umbilical vein endothelial cells (HUVECs) were used to exploit how the microarchitecture (i.e., surface porosity, fiber network structure, surface topology, and fiber density) of bacterial cellulose pellicle surfaces influence cell–biomaterial interaction and therefore cell behavior. Adhesion, cell ingrowth, proliferation, viability and cell death mechanisms were evaluated on the two pellicle surface sides. Cell behavior, including secondary necrosis, is influenced only by the microarchitecture of the surface, since the biomaterial is extremely pure (constituted of cellulose and water only). Cell–cellulose fiber interaction is the determinant signal in the cell–biomaterial responses, isolated from other frequently present interferences such as protein and other chemical traces usually present in cell culture matrices. Our results suggest that microarchitecture of hydrogel materials might determine the performance of biomedical products, such as bacterial cellulose tissue engineering constructs (BCTECs). - Highlights: • Topography of BC pellicle is relevant to determine endothelial cells' fate. • Cell–biomaterial response is affected by the topography of BC-pellicle surface. • Endothelial cells exhibit different behavior depending on the BC topography. • Apoptosis and necrosis of endothelial cells were affected by the BC topography.
Nanofiber density determines endothelial cell behavior on hydrogel matrix
International Nuclear Information System (INIS)
Berti, Fernanda V.; Rambo, Carlos R.; Dias, Paulo F.; Porto, Luismar M.
2013-01-01
When cultured under static conditions, bacterial cellulose pellicles, by the nature of the polymer synthesis that involves molecular oxygen, are characterized by two distinct surface sides. The upper surface is denser in fibers (entangled) than the lower surface that shows greater surface porosity. Human umbilical vein endothelial cells (HUVECs) were used to exploit how the microarchitecture (i.e., surface porosity, fiber network structure, surface topology, and fiber density) of bacterial cellulose pellicle surfaces influence cell–biomaterial interaction and therefore cell behavior. Adhesion, cell ingrowth, proliferation, viability and cell death mechanisms were evaluated on the two pellicle surface sides. Cell behavior, including secondary necrosis, is influenced only by the microarchitecture of the surface, since the biomaterial is extremely pure (constituted of cellulose and water only). Cell–cellulose fiber interaction is the determinant signal in the cell–biomaterial responses, isolated from other frequently present interferences such as protein and other chemical traces usually present in cell culture matrices. Our results suggest that microarchitecture of hydrogel materials might determine the performance of biomedical products, such as bacterial cellulose tissue engineering constructs (BCTECs). - Highlights: • Topography of BC pellicle is relevant to determine endothelial cells' fate. • Cell–biomaterial response is affected by the topography of BC-pellicle surface. • Endothelial cells exhibit different behavior depending on the BC topography. • Apoptosis and necrosis of endothelial cells were affected by the BC topography
The fastclime Package for Linear Programming and Large-Scale Precision Matrix Estimation in R.
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.
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.
Liu, C; Liu, J; Yao, Y X; Wu, P; Wang, C Z; Ho, K M
2016-10-11
We recently proposed the correlation matrix renormalization (CMR) theory to treat the electronic correlation effects [Phys. Rev. B 2014, 89, 045131 and Sci. Rep. 2015, 5, 13478] in ground state total energy calculations of molecular systems using the Gutzwiller variational wave function (GWF). By adopting a number of approximations, the computational effort of the CMR can be reduced to a level similar to Hartree-Fock calculations. This paper reports our recent progress in minimizing the error originating from some of these approximations. We introduce a novel sum-rule correction to obtain a more accurate description of the intersite electron correlation effects in total energy calculations. Benchmark calculations are performed on a set of molecules to show the reasonable accuracy of the method.
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
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.
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...
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.
Effects of matrix elasticity and cell density on human mesenchymal stem cells differentiation.
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.
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.
Differentiability of Palmer's linearization Theorem and converse result for density functions
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...
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.
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)
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
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.
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
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.
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 ...
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
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
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
Spin observables in antiproton-proton to AntiLambda-Lambda and density-matrix constraints
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.
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
TREATMENT OF NONADIABATIC TRANSITIONS BY DENSITY-MATRIX EVOLUTION AND MOLECULAR-DYNAMICS SIMULATIONS
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
Matrix effect study in the determination of linear alkylbenzene sulfonates in sewage sludge samples.
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.
The problem of the universal density functional and the density matrix functional theory
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
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
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…
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.
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...
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
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
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)
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)
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.
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.
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
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.
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)
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)
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.
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+).
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...
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
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
Reduced density matrix embedding. General formalism and inter-domain correlation functional.
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.
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)
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
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.
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...
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.
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
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.)
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, ..
Two-Link Flexible Manipulator Control Using Sliding Mode Control Based Linear Matrix Inequality
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%.
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.
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.
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
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.
Comment on "Nonuniqueness of algebraic first-order density-matrix functionals"
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.
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
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...
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.
A parton shower based on factorization of the quantum density matrix
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...
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....
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.
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.
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.
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.
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)
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
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
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.
Nutrient density score of typical Indonesian foods and dietary formulation using linear programming.
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.
International Nuclear Information System (INIS)
Dumenigo Gonzalez, Cruz; Vilaragut Llanes, Juan J.; Morales Lopez, Jorge L.
2009-01-01
Accidents in the world of radiation, demonstrating the need for deepen security assessments. This study evaluates the safety of the treatment of teletherapy linear accelerator (LINAC) at a hospital in Cuba, based on applying the method Risk Matrix. This method has been used for many years in conventional industry, is simple, easy to apply and is based on the equation General risk R = f * P * C (where: f frequency of occurrence of the initiating event, P probability of failure of all barriers and magnitude of the consequences C expected). We have evaluated 140 accident sequences that were identified during the analysis of the treatment process. It was identified that 5 sequences are associated with the level of risk is very low, 96 low-risk, high risk and 39 with no very high risk. All accident sequences associated with high risk (considered unacceptable), have an impact on patients, and no concerns workers and public, which reaffirms that major security problems are related to radiation protection of patients. 34 sequences accidental high risk are associated with human errors and failures only 5 to equipment (LINAC, TPS, TAC, etc.). demonstrating the importance of human error. It shows that 35 of the 39 high-risk accident sequences leading to serious or very serious consequences for patients, which would mean the death of one or more patients, making specific recommendations to reduce risk in these cases. The findings of this work and regulators allow users to refine their programs quality assurance and inspection and suggest the hospital management, prioritize material resources according to criteria of irrigation management. (author)
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
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.
Perturbation theory corrections to the two-particle reduced density matrix variational method.
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.
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.
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
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.
ARMA Cholesky Factor Models for the Covariance Matrix of Linear Models.
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.
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.
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
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.)
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....
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...
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.
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)
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.
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
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.
Solvent effects in ionic liquids: empirical linear energy-density relationships.
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.
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)
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.
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)
Density-matrix approach for the electroluminescence of molecules in a scanning tunneling microscope.
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.
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.)
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
Quasi-particle energy spectra in local reduced density matrix functional theory.
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.
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
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
Lectures on light nonlinear and quantum optics using the density matrix
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...
Low-density, high-strength intermetallic matrix composites by XD (trademark) synthesis
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.
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
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...
Effects of Grafting Density on Block Polymer Self-Assembly: From Linear to Bottlebrush.
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.
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.
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
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.
Wavelet-based linear-response time-dependent density-functional theory
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.
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.
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.
The correlation function for density perturbations in an expanding universe. I - Linear theory
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.
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.
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
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.
On the Numerical Behavior of Matrix Splitting Iteration Methods for Solving Linear Systems
Czech Academy of Sciences Publication Activity Database
Bai, Z.-Z.; Rozložník, Miroslav
2015-01-01
Roč. 53, č. 4 (2015), s. 1716-1737 ISSN 0036-1429 R&D Projects: GA ČR GA13-06684S Institutional support: RVO:67985807 Keywords : matrix splitting * stationary iteration method * backward error * rounding error analysis Subject RIV: BA - General Mathematics Impact factor: 1.899, year: 2015
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
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)
Changes in subchondral bone mineral density and collagen matrix organization in growing horses.
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
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.
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)
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.
International Nuclear Information System (INIS)
Liu Dan-Dan; Zhang Hong
2011-01-01
We report theoretical studies on the plasmon resonances in linear Au atomic chains by using ab initio time-dependent density functional theory. The dipole responses are investigated each as a function of chain length. They converge into a single resonance in the longitudinal mode but split into two transverse modes. As the chain length increases, the longitudinal plasmon mode is redshifted in energy while the transverse modes shift in the opposite direction (blueshifts). In addition, the energy gap between the two transverse modes reduces with chain length increasing. We find that there are unique characteristics, different from those of other metallic chains. These characteristics are crucial to atomic-scale engineering of single-molecule sensing, optical spectroscopy, and so on. (condensed matter: electronic structure, electrical, magnetic, and optical properties)
Rinkevicius, Zilvinas; Li, Xin; Sandberg, Jaime A R; Mikkelsen, Kurt V; Ågren, Hans
2014-03-11
We introduce a density functional theory/molecular mechanical approach for computation of linear response properties of molecules in heterogeneous environments, such as metal surfaces or nanoparticles embedded in solvents. The heterogeneous embedding environment, consisting from metallic and nonmetallic parts, is described by combined force fields, where conventional force fields are used for the nonmetallic part and capacitance-polarization-based force fields are used for the metallic part. The presented approach enables studies of properties and spectra of systems embedded in or placed at arbitrary shaped metallic surfaces, clusters, or nanoparticles. The capability and performance of the proposed approach is illustrated by sample calculations of optical absorption spectra of thymidine absorbed on gold surfaces in an aqueous environment, where we study how different organizations of the gold surface and how the combined, nonadditive effect of the two environments is reflected in the optical absorption spectrum.
Tapanuli Organoclay Addition Into Linear Low Density Polyethylene-Pineapple Fiber Composites
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.
International Nuclear Information System (INIS)
Silva, Daniela F.; Mandes, Luis C.; Lino, Adan S.
2011-01-01
Composites of linear low density polyethylene (LLDPE) and zirconium phosphate (ZrP) were prepared by extrusion in the molten state, containing 2 (w%) of the lamellar filler. The filler was previously synthesized by direct precipitation method and characterized. After processing, the composite and the pure virgin polymer were molded by compression in order to obtain films of 1 mm thick which were characterized by X-ray diffraction at high angle (WAXD), stress-strain mechanical analysis and scanning electron microscopy (SEM). The WAXD and SEM analysis showed that there was no intercalation of LLDPE in zirconium phosphate, possibly due to the fact that the layers do not have spacing enough to allow the intercalation of polymer chains in the galleries of the filler and thus allow the exfoliation. (author)
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 Operations for Engineers and Scientists An Essential Guide in Linear Algebra
Jeffrey, Alan
2010-01-01
Engineers and scientists need to have an introduction to the basics of linear algebra in a context they understand. Computer algebra systems make the manipulation of matrices and the determination of their properties a simple matter, and in practical applications such software is often essential. However, using this tool when learning about matrices, without first gaining a proper understanding of the underlying theory, limits the ability to use matrices and to apply them to new problems. This book explains matrices in the detail required by engineering or science students, and it discusses linear systems of ordinary differential equations. These students require a straightforward introduction to linear algebra illustrated by applications to which they can relate. It caters of the needs of undergraduate engineers in all disciplines, and provides considerable detail where it is likely to be helpful. According to the author the best way to understand the theory of matrices is by working simple exercises designe...
Solution of linear and nonlinear matrix systems. Application to a nonlinear diffusion equation
International Nuclear Information System (INIS)
Bonnet, M.; Meurant, G.
1978-01-01
Different methods of solution of linear and nonlinear algebraic systems are applied to the nonlinear system obtained by discretizing a nonlinear diffusion equation. For linear systems, methods in general use of alternating directions type or Gauss Seidel's methods are compared to more recent ones of the type of generalized conjugate gradient; the superiority of the latter is shown by numerical examples. For nonlinear systems, a method on nonlinear conjugate gradient is studied as also Newton's method and some of its variants. It should be noted, however that Newton's method is found to be more efficient when coupled with a good method for solution of the linear system. To conclude, such methods are used to solve a nonlinear diffusion problem and the numerical results obtained are to be compared [fr
Solution of linear and nonlinear matrix systems. Application to a nonlinear diffusion equation
International Nuclear Information System (INIS)
Bonnet, M.; Meurant, G.
1978-01-01
The object of this study is to compare different methods of solving linear and nonlinear algebraic systems and to apply them to the nonlinear system obtained by discretizing a nonlinear diffusion equation. For linear systems the conventional methods of alternating direction type or Gauss Seidel's methods are compared to more recent ones of the type of generalized conjugate gradient; the superiority of the latter is shown by numerical examples. For nonlinear systems, a method of nonlinear conjugate gradient is studied together with Newton's method and some of its variants. It should be noted, however, that Newton's method is found to be more efficient when coupled with a good method for solving the linear system. As a conclusion, these methods are used to solve a nonlinear diffusion problem and the numerical results obtained are compared [fr
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
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
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
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)
Time-dependent density functional theory of open quantum systems in the linear-response regime.
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.
Global hybrids from the semiclassical atom theory satisfying the local density linear response.
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.
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.
The Density Matrix for Single-mode Light after k-Photon Absorption
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).
Degree of conversion and cross-link density within a resin-matrix composite.
Al-Zain, Afnan O; Eckert, George J; Lukic, Henry; Megremis, Spiro J; Platt, Jeffrey A
2018-05-01
The aims of this study were to profile light radiated from two light-curing units (LCUs) and evaluate profile relationship to polymerization patterns within a resin-matrix composite (RMC). Beam profiles of one multiple emission peak light-emitting-diode and one quartz-tungsten-halogen curing-unit were measured using a beam profiler/spectrometer system. A camera-based profiler and an integrating sphere/spectrometer assembly were used to evaluate each LCU beam. Polymerization patterns within a nano-hybrid RMC were investigated using a mapping approach by assessing the degree of conversion utilizing micro-Raman spectroscopy and indirectly estimating cross-link-density by repeated microhardness testing before and after exposure to ethanol (%KH reduction, n = 3). The irradiance received on the top and bottom specimen surfaces from both LCUs was measured using a MARC-RC system. The investigated beam profile area from both LCUs was non-uniform and yielded localized discrepancies in DC (55.7-74.9%) and %KH reduction (26.7-54.1%). The LCU irradiance received at the bottom of the specimens was ∼10% of the top value. This study demonstrated that LCU beam profiles were non-uniform in the area explored. Localized differences in DC and %KH reduction existed throughout the RMC specimens but did not follow a specific pattern. © 2017 Wiley Periodicals, Inc. J Biomed Mater Res Part B: Appl Biomater, 106B: 1496-1504, 2018. © 2017 Wiley Periodicals, Inc.
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
Contractive maps on normed linear spaces and their applications to nonlinear matrix equations.
Reurings, M.C.B.
2017-01-01
In this paper the author gives necessary and sufficient conditions under which a map is a contraction on a certain subset of a normed linear space. These conditions are already well known for maps on intervals in R. Using the conditions and Banach's fixed point theorem a fixed point theorem can be
Predicting stem borer density in maize using RapidEye data and generalized linear models
Abdel-Rahman, Elfatih M.; Landmann, Tobias; Kyalo, Richard; Ong'amo, George; Mwalusepo, Sizah; Sulieman, Saad; Ru, Bruno Le
2017-05-01
Average maize yield in eastern Africa is 2.03 t ha-1 as compared to global average of 6.06 t ha-1 due to biotic and abiotic constraints. Amongst the biotic production constraints in Africa, stem borers are the most injurious. In eastern Africa, maize yield losses due to stem borers are currently estimated between 12% and 21% of the total production. The objective of the present study was to explore the possibility of RapidEye spectral data to assess stem borer larva densities in maize fields in two study sites in Kenya. RapidEye images were acquired for the Bomet (western Kenya) test site on the 9th of December 2014 and on 27th of January 2015, and for Machakos (eastern Kenya) a RapidEye image was acquired on the 3rd of January 2015. Five RapidEye spectral bands as well as 30 spectral vegetation indices (SVIs) were utilized to predict per field maize stem borer larva densities using generalized linear models (GLMs), assuming Poisson ('Po') and negative binomial ('NB') distributions. Root mean square error (RMSE) and ratio prediction to deviation (RPD) statistics were used to assess the models performance using a leave-one-out cross-validation approach. The Zero-inflated NB ('ZINB') models outperformed the 'NB' models and stem borer larva densities could only be predicted during the mid growing season in December and early January in both study sites, respectively (RMSE = 0.69-1.06 and RPD = 8.25-19.57). Overall, all models performed similar when all the 30 SVIs (non-nested) and only the significant (nested) SVIs were used. The models developed could improve decision making regarding controlling maize stem borers within integrated pest management (IPM) interventions.
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.
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)
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).
Preconditioner Updates for Solving Sequences of Linear Systems in Matrix-Free Environment
Czech Academy of Sciences Publication Activity Database
Duintjer Tebbens, Jurjen; Tůma, Miroslav
2010-01-01
Roč. 17, č. 6 (2010), s. 997-1019 ISSN 1070-5325 R&D Projects: GA AV ČR IAA100300802; GA AV ČR KJB100300703 Grant - others:GA AV ČR(CZ) M100300902 Institutional research plan: CEZ:AV0Z10300504 Source of funding: I - inštitucionálna podpora na rozvoj VO Keywords : preconditioned iterative methods * matrix-free environment * factorization updates * inexact Newton-Krylov methods * incomplete factorizations Subject RIV: BA - General Mathematics Impact factor: 1.163, year: 2010
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.
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.
Linear and Quadratic Interpolators Using Truncated-Matrix Multipliers and Squarers
Directory of Open Access Journals (Sweden)
E. George Walters III
2015-11-01
Full Text Available This paper presents a technique for designing linear and quadratic interpolators for function approximation using truncated multipliers and squarers. Initial coefficient values are found using a Chebyshev-series approximation and then adjusted through exhaustive simulation to minimize the maximum absolute error of the interpolator output. This technique is suitable for any function and any precision up to 24 bits (IEEE single precision. Designs for linear and quadratic interpolators that implement the 1/x, 1/ √ x, log2(1+2x, log2(x and 2x functions are presented and analyzed as examples. Results show that a proposed 24-bit interpolator computing 1/x with a design specification of ±1 unit in the last place of the product (ulp error uses 16.4% less area and 15.3% less power than a comparable standard interpolator with the same error specification. Sixteen-bit linear interpolators for other functions are shown to use up to 17.3% less area and 12.1% less power, and 16-bit quadratic interpolators are shown to use up to 25.8% less area and 24.7% less power.
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)
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.
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.
Linear cascade calculations of matrix due to neutron-induced nuclear reactions
International Nuclear Information System (INIS)
Avila, Ricardo E
2000-01-01
A method is developed to calculate the total number of displacements created by energetic particles resulting from neutron-induced nuclear reactions. The method is specifically conceived to calculate the damage in lithium ceramics by the 6L i(n, α)T reaction. The damage created by any particle is related to that caused by atoms from the matrix recoiling after collision with the primary particle. An integral equation for that self-damage is solved by interactions, using the magic stopping powers of Ziegler, Biersack and Littmark. A projectile-substrate dependent Kinchin-Pease model is proposed, giving and analytic approximation to the total damage as a function of the initial particle energy (au)
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
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.
A real-time extension of density matrix embedding theory for non-equilibrium electron dynamics
Kretchmer, Joshua S.; Chan, Garnet Kin-Lic
2018-02-01
We introduce real-time density matrix embedding theory (DMET), a dynamical quantum embedding theory for computing non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static DMET, real-time DMET partitions the system into an impurity corresponding to the region of interest coupled to the surrounding environment, which is efficiently represented by a quantum bath of the same size as the impurity. In this work, we focus on a simplified single-impurity time-dependent formulation as a first step toward a multi-impurity theory. The equations of motion of the coupled impurity and bath embedding problem are derived using the time-dependent variational principle. The accuracy of real-time DMET is compared to that of time-dependent complete active space self-consistent field (TD-CASSCF) theory and time-dependent Hartree-Fock (TDHF) theory for a variety of quantum quenches in the single impurity Anderson model (SIAM), in which the Hamiltonian is suddenly changed (quenched) to induce a non-equilibrium state. Real-time DMET shows a marked improvement over the mean-field TDHF, converging to the exact answer even in the non-trivial Kondo regime of the SIAM. However, as expected from analogous behavior in static DMET, the constrained structure of the real-time DMET wavefunction leads to a slower convergence with respect to active space size, in the single-impurity formulation, relative to TD-CASSCF. Our initial results suggest that real-time DMET provides a promising framework to simulate non-equilibrium electron dynamics in which strong electron correlation plays an important role, and lays the groundwork for future multi-impurity formulations.
Directory of Open Access Journals (Sweden)
Longge Zhang
2013-01-01
Full Text Available Two automatic robust model predictive control strategies are presented for uncertain polytopic linear plants with input and output constraints. A sequence of nested geometric proportion asymptotically stable ellipsoids and controllers is constructed offline first. Then the feedback controllers are automatically selected with the receding horizon online in the first strategy. Finally, a modified automatic offline robust MPC approach is constructed to improve the closed system's performance. The new proposed strategies not only reduce the conservatism but also decrease the online computation. Numerical examples are given to illustrate their effectiveness.
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.
Electron re-scattering from aligned linear molecules using the R-matrix method
International Nuclear Information System (INIS)
Harvey, A G; Tennyson, J
2009-01-01
Electron re-scattering in a strong laser field provides an important probe of molecular structure and processes. The laser field drives the ionization of the molecule, followed by acceleration and subsequent recollision of the electron with the parent molecular ion, the scattered electrons carry information about the nuclear geometry and electronic states of the molecular ion. It is advantageous in strong field experiments to work with aligned molecules, which introduces extra physics compared to the standard gas-phase, electron-molecule scattering problem. The formalism for scattering from oriented linear molecules is presented and applied to H 2 and CO 2 . Differential cross sections are presented for (re-)scattering by these systems concentrating on the most common, linear alignment. In H 2 these cross sections show significant angular structure which, particularly for a scattering angle of 90 deg., are predicted to vary significantly between re-collisions stimulated by an even or an odd number of photons. In CO 2 these cross sections are zero indicating the necessity of using non-parallel alignment with this molecule.
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
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.
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).
Bommier, V.
1986-01-01
The Hanle effect is the modification of the linear polarization parameters of a spectral line due to the effect of the magnetic field. It has been successfully applied to the magnetic field vector diagnostic in solar prominences. The magnetic field vector is determined by comparing the measured polarization to the polarization computed, taking into account all the polarizing and depolarizing processes in line formation and the depolarizing effect of the magnetic field. The method was applied to simultaneous polarization measurements in the Helium D3 line and in the hydrogen beta line in 14 prominences. Four polarization parameters are measured, which lead to the determination of the three coordinates of the magnetic field vector and the electron density, owing to the sensitivity of the hydrogen beta line to the non-negligible effect of depolarizing collisions with electrons and protons of the medium. A mean value of 1.3 x 10 to the 10th power cu. cm. is derived in 14 prominences.
Savizi, Iman Shahidi Pour
2011-04-01
Specific adsorption of anions to electrode surfaces may alter the rates of electrocatalytic reactions. Density functional theory (DFT) methods are used to predict the adsorption free energy of acetate and phosphate anions as a function of Pt(1 1 1) electrode potential. Four models of the electrode potential are used including a simple vacuum slab model, an applied electric field model with and without the inclusion of a solvating water bi-layer, and the double reference model. The linear sweep voltammogram (LSV) due to anion adsorption is simulated using the DFT results. The inclusion of solvation at the electrochemical interface is necessary for accurately predicting the adsorption peak position. The Langmuir model is sufficient for predicting the adsorption peak shape, indicating coverage effects are minor in altering the LSV for acetate and phosphate adsorption. Anion adsorption peak positions are determined for solution phase anion concentrations present in microbial fuel cells and microbial electrolysis cells and discussion is provided as to the impact of anion adsorption on oxygen reduction and hydrogen evolution reaction rates in these devices. © 2011 Elsevier Ltd. All rights reserved.
Zhang, Xiaodong; Zhao, Yinxia; Hu, Shaoyong; Hao, Shuai; Yan, Jiewen; Zhang, Lingyan; Zhao, Jing; Li, Shaolin
2015-09-01
To investigate the correlation between the lumbar vertebra bone mineral density (BMD) and age, gender, height, weight, body mass index, waistline, hipline, bone marrow and abdomen fat, and to explore the key factor affecting the BMD. A total of 72 cases were randomly recruited. All the subjects underwent a spectroscopic examination of the third lumber vertebra with single-voxel method in 1.5T MR. Lipid fractions (FF%) were measured. Quantitative CT were also performed to get the BMD of L3 and the corresponding abdomen subcutaneous adipose tissue (SAT) and visceral adipose tissue (VAT). The statistical analysis were performed by SPSS 19.0. Multiple linear regression showed except the age and FF% showed significant difference (P0.05). The correlation of age and FF% with BMD was statistically negatively significant (r=-0.830, -0.521, P<0.05). The ROC curve analysis showed that the sensitivety and specificity of predicting osteoporosis were 81.8% and 86.9%, with a threshold of 58.5 years old. And it showed that the sensitivety and specificity of predicting osteoporosis were 90.9% and 55.7%, with a threshold of 52.8% for FF%. The lumbar vertebra BMD was significantly and negatively correlated with age and bone marrow FF%, but it was not significantly correlated with gender, height, weight, BMI, waistline, hipline, SAT and VAT. And age was the critical factor.
Inviscid linear stability analysis of two fluid columns of different densities subject to gravity
Prathama, Aditya; Pantano, Carlos
2017-11-01
We investigate the inviscid linear stability of vertical interface between two fluid columns of different densities under the influence of gravity. In this flow arrangement, the two free streams are continuously accelerating, in contrast to the canonical Kelvin-Helmholtz or Rayleigh-Taylor instabilities whose base flows are stationary (or weakly time dependent). In these classical cases, the temporal evolution of the interface can be expressed as Fourier or Laplace solutions in time. This is not possible in our case; instead, we employ the initial value problem method to solve the equations analytically. The results, expressed in terms of the well-known parabolic cylinder function, indicate that the instability grows as the exponential of a quadratic function of time. The analysis shows that in this accelerating Kelvin-Helmholtz configuration, the interface is unconditionally unstable at all wave modes, despite the presence of surface tension. Department of Energy, National Nuclear Security Administration (Award No. DE-NA0002382) and the California Institute of Technology.
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)
Directory of Open Access Journals (Sweden)
G. M. Behery
2009-01-01
Full Text Available This paper presents an automatic system of neural networks (NNs that has the ability to simulate and predict many of applied problems. The system architectures are automatically reorganized and the experimental process starts again, if the required performance is not reached. This processing is continued until the performance obtained. This system is first applied and tested on the two spiral problem; it shows that excellent generalization performance obtained by classifying all points of the two-spirals correctly. After that, it is applied and tested on the shear stress and the pressure drop problem across the short orifice die as a function of shear rate at different mean pressures for linear low-density polyethylene copolymer (LLDPE at 190∘C. The system shows a better agreement with an experimental data of the two cases: shear stress and pressure drop. The proposed system has been also designed to simulate other distributions not presented in the training set (predicted and matched them effectively.
Non linear thermal behaviour induced by damage of ceramic matrix composite
International Nuclear Information System (INIS)
El-Yagoubi, J.
2011-10-01
In this work the relationship between the evolution of damage and the loss of thermal properties of Ceramic Matrix Composites is investigated by a multi-scale approach. Research are conducted both experimentally and theoretically. The implemented approach is to consider two significant scales (micro and meso) where different damage mechanisms are operating and then assess the effect on the effective thermal properties by homogenization techniques. Particular attention has been given to the development of a thorough experimental work combining various characterization tools (mechanical, thermal and microstructural). At the two aforementioned scales, an experimental setup was designed to perform thermal measurements on CMC under tensile test. Thermal diffusivity of mini-composites is estimated using Lock-in thermography. Also, transverse diffusivity mapping as well as global in-plane diffusivity of woven CMC are determined by suitable rear face flash methods. The evolution of damage is then derived from acoustic emission activity along with postmortem microstructural observations. Experimental results are systematically compared to simulations. At microscale, a micromechanical-based model is used to simulate the loss of thermal conductivity of a mini-composite under tensile test. At mesoscale, a multi-scale Finite Element Model is proposed to compute the effect of damage on thermal properties of woven CMC. (author) [fr
Linear reversible second-order cellular automata and their first-order matrix equivalents
Macfarlane, A. J.
2004-11-01
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, &{\\in}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,\\ldots.
Q-Matrix Optimization Based on the Linear Logistic Test Model.
Ma, Lin; Green, Kelly E
This study explored optimization of item-attribute matrices with the linear logistic test model (Fischer, 1973), with optimal models explaining more variance in item difficulty due to identified item attributes. Data were 8th-grade mathematics test item responses of two TIMSS 2007 booklets. The study investigated three categories of attributes (content, cognitive process, and comprehensive cognitive process) at two grain levels (larger, smaller) and also compared results with random attribute matrices. The proposed attributes accounted for most of the variance in item difficulty for two assessment booklets (81% and 65%). The variance explained by the content attributes was very small (13% to 31%), less than variance explained by the comprehensive cognitive process attributes which explained much more variance than the content and cognitive process attributes. The variances explained by the grain level were similar to each other. However, the attributes did not predict the item difficulties of two assessment booklets equally.
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.
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)
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
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
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.
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.
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.
Linear and nonlinear intraband optical properties of ZnO quantum dots embedded in SiO2 matrix
Directory of Open Access Journals (Sweden)
Deepti Maikhuri
2012-03-01
Full Text Available In this work we investigate some optical properties of semiconductor ZnO spherical quantum dot embedded in an amorphous SiO2 dielectric matrix. Using the framework of effective mass approximation, we have studied intraband S-P, and P-D transitions in a singly charged spherical ZnO quantum dot. The optical properties are investigated in terms of the linear and nonlinear photoabsorption coefficient, the change in refractive index, and the third order nonlinear susceptibility and oscillator strengths. Using the parabolic confinement potential of electron in the dot these parameters are studied with the variation of the dot size, and the energy and intensity of incident radiation. The photoionization cross sections are also obtained for the different dot radii from the initial ground state of the dot. It is found that dot size, confinement potential, and incident radiation intensity affects intraband optical properties of the dot significantly.
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)
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.
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.
Energy Technology Data Exchange (ETDEWEB)
Poveda, Patricia N.S.; Silva, Leonardo G.A., E-mail: lgasilva@ipen.br, E-mail: patricianegrini@usp.br [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil); Ciro, Rosemeire, E-mail: rosemeireciro@msn.com [Faculdades Oswaldo Cruz (FOC), Sao Paulo, SP (Brazil); Viana, Hamilton M., E-mail: hmviana@gmail.com [Centro Universitario Fundacao de Santo Andre (FSA/FAENG), Santo Andre, SP (Brazil)
2013-07-01
Polyethylene is the most important polymer used in agricultural applications. Polymers are susceptible to changes in their chemical structures that affect their mechanical properties under weather condition. In Polyethylene, photo-oxidation can occur because of impurities or chromophore groups (catalytic residue, mineral fillers, some commercial additives as stabilizers, lubricants, plasticizers, etc.). The critical ageing factors for greenhouse built with LDPE film are: total solar radiation, air temperature, relative humidity, mechanical stress, agrochemicals, air pollution, and combinations of these factors. Exposure of plastics to UV radiation causes a loss in their mechanical properties and/or change in appearance, including reduced ductility, color changes, yellowing and cracking. Additives are added to plastics to enhance the durability of the final product. Today, there are several additive systems (light stabilizers) developed to work according to resin, final application, type of cultivation, and other characteristics. The main types of light stabilizers are: UV absorbers, quenchers and free radicals scavengers. In addition to the conventional organic additives, some inorganic additives were obtained recently with the development of nanotechnology. This study evaluates the different additive systems (HALS, NPCC, nZnO and nTiO{sub 2}), applied 0.25% (in weight) in LLDPE. The samples were mixed by high rotation homogenizer and extrusion. Later, the samples were molded by injection and aged in QUV-B simulating 6 months of exposure to weather. Tests of FT-IR and tensile strength comparing to the non-aged samples were carried out in order to evaluate the performance of several additive systems concerning the degradation behavior of linear low density polyethylene. (author)
International Nuclear Information System (INIS)
Shafiq, Muhammad; Yasin, Tariq
2012-01-01
Radiation crosslinking is generally used to improve the thermo-mechanical properties of the composites. A study has been carried out to investigate the effect of gamma radiation on the thermo-mechanical properties of linear low density polyethylene containing magnesium hydroxide (MH) and sepiolite (SP) as non-halogenated flame retardant additives. The developed composites are irradiated at different doses upto maximum of 150 kGy. Infrared spectra of the irradiated composites reveal the reduction in the intensity of O-H band with increase in the absorbed doses, thus indicates a distinct structural change in MH at higher doses. The thermogravimetric analysis results of unirradiated and composites irradiated at low doses (≤75 kGy) show two steps weight loss, which is changed to single step at higher doses with lower thermal stability. The melting temperature (T m ) and crystallization temperature (T c ) of irradiated composites are lowered with irradiation whereas Vicat softening temperature (VST) is increased. The increasing trend in gel content with increase in the absorbed dose confirms the presence of crosslinked network. The mechanical properties, results show significant improvement in the modulus of irradiated composites. The results also confirm that MH gradually loses its OH functionality with irradiation. - Highlights: → We have studied the effect of γ radiation on LLDPE containing Mg(OH) 2 and sepiolite. → IR spectra of the irradiated composites show reduction in the intensity of O-H band. → Reduction in OH band show a distinct structural change in Mg(OH) 2 at higher doses. → TGA results show two steps weight loss at low doses and one step at higher doses. → These results confirm that MH gradually loses its OH functionality with irradiation.
International Nuclear Information System (INIS)
Poveda, Patricia N.S.; Silva, Leonardo G.A.; Ciro, Rosemeire; Viana, Hamilton M.
2013-01-01
Polyethylene is the most important polymer used in agricultural applications. Polymers are susceptible to changes in their chemical structures that affect their mechanical properties under weather condition. In Polyethylene, photo-oxidation can occur because of impurities or chromophore groups (catalytic residue, mineral fillers, some commercial additives as stabilizers, lubricants, plasticizers, etc.). The critical ageing factors for greenhouse built with LDPE film are: total solar radiation, air temperature, relative humidity, mechanical stress, agrochemicals, air pollution, and combinations of these factors. Exposure of plastics to UV radiation causes a loss in their mechanical properties and/or change in appearance, including reduced ductility, color changes, yellowing and cracking. Additives are added to plastics to enhance the durability of the final product. Today, there are several additive systems (light stabilizers) developed to work according to resin, final application, type of cultivation, and other characteristics. The main types of light stabilizers are: UV absorbers, quenchers and free radicals scavengers. In addition to the conventional organic additives, some inorganic additives were obtained recently with the development of nanotechnology. This study evaluates the different additive systems (HALS, NPCC, nZnO and nTiO 2 ), applied 0.25% (in weight) in LLDPE. The samples were mixed by high rotation homogenizer and extrusion. Later, the samples were molded by injection and aged in QUV-B simulating 6 months of exposure to weather. Tests of FT-IR and tensile strength comparing to the non-aged samples were carried out in order to evaluate the performance of several additive systems concerning the degradation behavior of linear low density polyethylene. (author)
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
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
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
Knot Undulator to Generate Linearly Polarized Photons with Low on-Axis Power Density
International Nuclear Information System (INIS)
Qiao, S.
2009-01-01
Heat load on beamline optics is a serious problem to generate pure linearly polarized photons in the third generation synchrotron radiation facilities. For permanent magnet undulators, this problem can be overcome by a figure-8 operating mode. But there is still no good method to tackle this problem for electromagnetic elliptical undulators. Here, a novel operating mode is suggested, which can generate pure linearly polarized photons with very low on-axis heat load. Also the available minimum photon energy of linearly polarized photons can be extended much by this method.
Directory of Open Access Journals (Sweden)
Hermawan Hermawan
2012-02-01
Full Text Available Recently, the transmission of electric energy has been developed by insulated cable. The suitable materialas an insulated cable is LLDPE and HDPE. In order to understand the quality of insulation system, themeasuring of PD has done. PD could begin completely insulation failure (breakdown. Therefore, it is veryimportant to understand the characteristic of PD and the enclose event on it, because PD is a main factorwhich caused insulation failure.This paper presents the result of PD measurement in the laboratory that used needle-plane electrode. Itwas supported by equipments such as osiloskop Digital GDS 2104 GW Instek, HPF, and RC detector.Polymer sample that used in this research is LLDPE (Linier Low Density Polyethylene and HDPE with 20x 4 x 25 mm3 dimension in each. Needle was made by steel (length 50 mm and diameter 1.15 mm, it wasstick to the polymer material. The distance between needle to the plane is 5 mm. The applied voltage foreach sample was 16 kVrms, 18 kVrms, 20 kVrms and 22 kVrms. The Taking of PD data was done in thefirst minute, 10th minute, 20th and so on until 180th minute.The measurement result shows that the characteristic of PD number and maximum charge as a function oftime and as a function of applied voltage inclined increasing both on LLDPE and HDPE. But, PD intensityin HDPE is higher than LLDPE.
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.
Non-linear response of electrode-electrolyte interface at high current density
International Nuclear Information System (INIS)
Ruiz, G.A.; Felice, C.J.; Valentinuzzi, M.E.
2005-01-01
A distributed parameter non-linear circuit is presented as fractal model of an electrode-electrolyte interface. It includes the charge transfer resistance and the double layer capacitance at each fractal level. The circuit explains the linear behavior of its series equivalent resistance R eq with signals of amplitudes eq Fourier spectrum. As a consequence, both the equivalent resistance and reactance drop with voltage, facts reported experimentally by other authors
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...
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.
Furlotte, Nicholas A; Eskin, Eleazar
2015-05-01
Multiple-trait association mapping, in which multiple traits are used simultaneously in the identification of genetic variants affecting those traits, has recently attracted interest. One class of approaches for this problem builds on classical variance component methodology, utilizing a multitrait version of a linear mixed model. These approaches both increase power and provide insights into the genetic architecture of multiple traits. In particular, it is possible to estimate the genetic correlation, which is a measure of the portion of the total correlation between traits that is due to additive genetic effects. Unfortunately, the practical utility of these methods is limited since they are computationally intractable for large sample sizes. In this article, we introduce a reformulation of the multiple-trait association mapping approach by defining the matrix-variate linear mixed model. Our approach reduces the computational time necessary to perform maximum-likelihood inference in a multiple-trait model by utilizing a data transformation. By utilizing a well-studied human cohort, we show that our approach provides more than a 10-fold speedup, making multiple-trait association feasible in a large population cohort on the genome-wide scale. We take advantage of the efficiency of our approach to analyze gene expression data. By decomposing gene coexpression into a genetic and environmental component, we show that our method provides fundamental insights into the nature of coexpressed genes. An implementation of this method is available at http://genetics.cs.ucla.edu/mvLMM. Copyright © 2015 by the Genetics Society of America.
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.
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.
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)
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.
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.
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.
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.
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.
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.
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)
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.
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.
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.
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)
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.
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.
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
Density induced phase transitions in the Schwinger model. A study with matrix product states
Energy Technology Data Exchange (ETDEWEB)
Banuls, Mari Carmen; Cirac, J. Ignacio; Kuehn, Stefan [Max-Planck-Institut fuer Quantenoptik (MPQ), Garching (Germany); Cichy, Krzysztof [Frankfurt Univ. (Germany). Inst. fuer Theoretische Physik; Adam Mickiewicz Univ., Poznan (Poland). Faculty of Physics; Jansen, Karl [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC
2017-02-15
We numerically study the zero temperature phase structure of the multiflavor Schwinger model at nonzero chemical potential. Using matrix product states, we reproduce analytical results for the phase structure for two flavors in the massless case and extend the computation to the massive case, where no analytical predictions are available. Our calculations allow us to locate phase transitions in the mass-chemical potential plane with great precision and provide a concrete example of tensor networks overcoming the sign problem in a lattice gauge theory calculation.
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
A generalized variational algebra and conserved densities for linear evolution equations
International Nuclear Information System (INIS)
Abellanas, L.; Galindo, A.
1978-01-01
The symbolic algebra of Gel'fand and Dikii is generalized to the case of n variables. Using this algebraic approach a rigorous characterization of the polynomial kernel of the variational derivative is given. This is applied to classify all the conservation laws for linear polynomial evolution equations of arbitrary order. (Auth.)
Savizi, Iman Shahidi Pour; Janik, Michael J.
2011-01-01
) electrode potential. Four models of the electrode potential are used including a simple vacuum slab model, an applied electric field model with and without the inclusion of a solvating water bi-layer, and the double reference model. The linear sweep
Density matrix of a quantum field in a particle-creating background
International Nuclear Information System (INIS)
Gavrilov, S.P.; Gitman, D.M.; Tomazelli, J.L.
2008-01-01
We examine the time evolution of a quantized field in external backgrounds that violate the stability of vacuum (particle-creating backgrounds). Our purpose is to study the exact form of the final quantum state (the density operator at the final instant of time) that has emerged from a given arbitrary initial state (from a given arbitrary density operator at the initial time instant) in the course of evolution. We find a generating functional that allows one to obtain density operators for an arbitrary initial state. Averaging over states of the subsystem of antiparticles (particles), we obtain explicit forms of reduced density operators for the subsystem of particles (antiparticles). Analyzing one-particle correlation functions, we establish a one-to-one correspondence between these functions and the reduced density operators. It is shown that in the general case a presence of bosons (e.g., gluons) in the initial state increases the creation rate of the same type of bosons. We discuss the question (and its relation to the initial stage of quark-gluon plasma formation) whether a thermal form of one-particle distribution can appear even if the final state of the complete system is not in thermal equilibrium. In this respect, we discuss some cases when pair-creation by an electric-like field can mimic the one-particle thermal distribution. We apply our technics to some QFT problems in slowly varying electric-like backgrounds: electric, SU(3) chromoelectric, and metric. In particular, we analyze the time and temperature behavior of the mean numbers of created particles, provided that the effects of switching the external field on and off are negligible. It is demonstrated that at high temperatures and in slowly varying electric fields the rate of particle-creation is essentially time-dependent
Density matrix of a quantum field in a particle-creating background
Energy Technology Data Exchange (ETDEWEB)
Gavrilov, S.P. [Instituto de Fisica, Universidade de Sao Paulo, Caixa Postal 66318, CEP 05315-970 Sao Paulo, SP (Brazil)], E-mail: gavrilovsergeyp@yahoo.com; Gitman, D.M. [Instituto de Fisica, Universidade de Sao Paulo, Caixa Postal 66318, CEP 05315-970 Sao Paulo, SP (Brazil)], E-mail: gitman@dfn.if.usp.br; Tomazelli, J.L. [Instituto de Fisica, Universidade de Sao Paulo, Caixa Postal 66318, CEP 05315-970 Sao Paulo, SP (Brazil)], E-mail: tomazelli@fsc.ufsc.br
2008-06-01
We examine the time evolution of a quantized field in external backgrounds that violate the stability of vacuum (particle-creating backgrounds). Our purpose is to study the exact form of the final quantum state (the density operator at the final instant of time) that has emerged from a given arbitrary initial state (from a given arbitrary density operator at the initial time instant) in the course of evolution. We find a generating functional that allows one to obtain density operators for an arbitrary initial state. Averaging over states of the subsystem of antiparticles (particles), we obtain explicit forms of reduced density operators for the subsystem of particles (antiparticles). Analyzing one-particle correlation functions, we establish a one-to-one correspondence between these functions and the reduced density operators. It is shown that in the general case a presence of bosons (e.g., gluons) in the initial state increases the creation rate of the same type of bosons. We discuss the question (and its relation to the initial stage of quark-gluon plasma formation) whether a thermal form of one-particle distribution can appear even if the final state of the complete system is not in thermal equilibrium. In this respect, we discuss some cases when pair-creation by an electric-like field can mimic the one-particle thermal distribution. We apply our technics to some QFT problems in slowly varying electric-like backgrounds: electric, SU(3) chromoelectric, and metric. In particular, we analyze the time and temperature behavior of the mean numbers of created particles, provided that the effects of switching the external field on and off are negligible. It is demonstrated that at high temperatures and in slowly varying electric fields the rate of particle-creation is essentially time-dependent.
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
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
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."
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."
Spin alignment and density matrix measurement in 28Si + 12C orbiting reaction
International Nuclear Information System (INIS)
Ray, A.; Shapira, D.; Halbert, M.L.; Gomez del Campo, J.; Kim, H.J.; Sullivan, J.P.; Shivakumar, B.; Mitchell, J.
1990-01-01
Gamma-ray angular correlations have been measured for the strongly damped reactions 12 C( 28 Si, 12 C) 28 Si between θ cm = (120 degree - 160 degree) for E cm = 43.5 and 48 MeV. We find that the density matrices for the 12 C(2 1 + ) and 28 Si states are almost diagonal with respect to the direction of motion of the outgoing particle. The measured density matrices and spin alignments are consistent with the picture of formation of a long-lived dinuclear complex undergoing orbiting, bending and wriggling motions, but not with those obtained from statistical compound nucleus or sticking model calculations. 17 refs., 2 figs., 1 tab
Developing Density of Laser-Cooled Neutral Atoms and Molecules in a Linear Magnetic Trap
Velasquez, Joe, III; Walstrom, Peter; di Rosa, Michael
2013-05-01
In this poster we show that neutral particle injection and accumulation using laser-induced spin flips may be used to form dense ensembles of ultracold magnetic particles, i.e., laser-cooled paramagnetic atoms and molecules. Particles are injected in a field-seeking state, are switched by optical pumping to a field-repelled state, and are stored in the minimum-B trap. The analogous process in high-energy charged-particle accumulator rings is charge-exchange injection using stripper foils. The trap is a linear array of sextupoles capped by solenoids. Particle-tracking calculations and design of our linear accumulator along with related experiments involving 7Li will be presented. We test these concepts first with atoms in preparation for later work with selected molecules. Finally, we present our preliminary results with CaH, our candidate molecule for laser cooling. This project is funded by the LDRD program of Los Alamos National Laboratory.
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.
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.
International Nuclear Information System (INIS)
Peet, Deborah; Horton, Patrick; Jones, Matthew; Ramsdale, Malcolm
2006-01-01
A bunker for the containment and medical use of 10 MV and 6 MV X-rays from a linear accelerator was designed to be added on to four existing bunkers. Space was limited and the walls of the bunker were built using Magnadense, a high density aggregate mined in Sweden and imported into the UK by Minelco Minerals Ltd. The density was specified by the user to be a minimum of 3800 kg/m 3 . This reduced the thickness of primary and secondary shielding over that required using standard concrete. Standard concrete (density 2350 kg/m 3 ) was used for the roof of the bunker. No published data for the tenth value layer (T.V.L.) of the high density concrete were available and values of T.V.L. were derived from those for standard concrete using the ratio of density. Calculations of wall thickness along established principles using normal assumptions and dose constraints resulted in a design with minimum primary wall barriers of 1500 mm and secondary barriers of between 800 mm and 1000 mm of high density concrete. Following construction, measurements were made of the dose rates outside the shielding thereby allowing estimates of the T.V.L. of the material for 6 and 10 MV X-rays. The instantaneous dose rates outside the primary barrier walls were calculated to be less than 6 x 10 -6 Sv/hr but on measurement were found to be more than a factor of 4 times lower than this. Calculations were reviewed and the T.V.L. was found to be 12% greater than that required to achieve the measured dose rate. On the roof, the instantaneous dose rate at the primary barrier was measured to be within 3% of that predicted using the published values of T.V.L. for standard concrete. Sample cubes of standard and high density concrete poured during construction showed that the density of the standard concrete in the roof was close to that used in the design whereas the physical density of Magnadense concrete was on average 5% higher than that specified. In conclusion, values of T.V.L. for the high density
Tokaya, Janot P; Raaijmakers, Alexander J E; Luijten, Peter R; van den Berg, Cornelis A T
2018-04-24
We introduce the transfer matrix (TM) that makes MR-based wireless determination of transfer functions (TFs) possible. TFs are implant specific measures for RF-safety assessment of linear implants. The TF relates an incident tangential electric field on an implant to a scattered electric field at its tip that generally governs local heating. The TM extends this concept and relates an incident tangential electric field to a current distribution in the implant therewith characterizing the RF response along the entire implant. The TM is exploited to measure TFs with MRI without hardware alterations. A model of rightward and leftward propagating attenuated waves undergoing multiple reflections is used to derive an analytical expression for the TM. This allows parameterization of the TM of generic implants, e.g., (partially) insulated single wires, in a homogeneous medium in a few unknowns that simultaneously describe the TF. These unknowns can be determined with MRI making it possible to measure the TM and, therefore, also the TF. The TM is able to predict an induced current due to an incident electric field and can be accurately parameterized with a limited number of unknowns. Using this description the TF is determined accurately (with a Pearson correlation coefficient R ≥ 0.9 between measurements and simulations) from MRI acquisitions. The TM enables measuring of TFs with MRI of the tested generic implant models. The MR-based method does not need hardware alterations and is wireless hence making TF determination in more realistic scenarios conceivable. © 2018 The Authors Magnetic Resonance in Medicine published by Wiley Periodicals, Inc. on behalf of International Society for Magnetic Resonance in Medicine.
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 .
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.
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)
Energy Technology Data Exchange (ETDEWEB)
Yu, Dae Jung; Lee, Dong-Hun [School of Space Research, Kyung Hee University, Yongin (Korea, Republic of); Kim, Kihong [Division of Energy Systems Research, Ajou University, Suwon (Korea, Republic of)
2013-06-15
We study theoretically the linear mode conversion between electromagnetic waves and Langmuir waves in warm, stratified, and unmagnetized plasmas, using a numerically precise calculation based on the invariant imbedding method. We verify that the principle of reciprocity for the forward and backward mode conversion coefficients holds precisely regardless of temperature. We also find that the temperature dependence of the mode conversion coefficient is substantially stronger than that previously reported. Depending on the wave frequency and the incident angle, the mode conversion coefficient is found to increase or decrease with the increase of temperature.
Hoy, Erik P.; Mazziotti, David A.; Seideman, Tamar
2017-11-01
Can an electronic device be constructed using only a single molecule? Since this question was first asked by Aviram and Ratner in the 1970s [Chem. Phys. Lett. 29, 277 (1974)], the field of molecular electronics has exploded with significant experimental advancements in the understanding of the charge transport properties of single molecule devices. Efforts to explain the results of these experiments and identify promising new candidate molecules for molecular devices have led to the development of numerous new theoretical methods including the current standard theoretical approach for studying single molecule charge transport, i.e., the non-equilibrium Green's function formalism (NEGF). By pairing this formalism with density functional theory (DFT), a wide variety of transport problems in molecular junctions have been successfully treated. For some systems though, the conductance and current-voltage curves predicted by common DFT functionals can be several orders of magnitude above experimental results. In addition, since density functional theory relies on approximations to the exact exchange-correlation functional, the predicted transport properties can show significant variation depending on the functional chosen. As a first step to addressing this issue, the authors have replaced density functional theory in the NEGF formalism with a 2-electron reduced density matrix (2-RDM) method, creating a new approach known as the NEGF-RDM method. 2-RDM methods provide a more accurate description of electron correlation compared to density functional theory, and they have lower computational scaling compared to wavefunction based methods of similar accuracy. Additionally, 2-RDM methods are capable of capturing static electron correlation which is untreatable by existing NEGF-DFT methods. When studying dithiol alkane chains and dithiol benzene in model junctions, the authors found that the NEGF-RDM predicts conductances and currents that are 1-2 orders of magnitude below
Collective behaviour of linear perturbation waves observed through the energy density spectrum
Energy Technology Data Exchange (ETDEWEB)
Scarsoglio, S [Department of Water Engineering, Politecnico di Torino (Italy); De Santi, F; Tordella, D, E-mail: stefania.scarsoglio@polito.it [Department of Aeronautics and Space Engineering, Politecnico di Torino (Italy)
2011-12-22
We consider the collective behaviour of small three-dimensional transient perturbations in sheared flows. In particular, we observe their varied life history through the temporal evolution of the amplification factor. The spectrum of wave vectors considered fills the range from the size of the external flow scale to the size of the very short dissipative waves. We observe that the amplification factor distribution is scale-invariant. In the condition we analyze, the system is subject to all the physical processes included in the linearized Navier-Stokes equations. With the exception of the nonlinear interaction, these features are the same as those characterizing the turbulent state. The linearized perturbative system offers a great variety of different transient behaviours associated to the parameter combination present in the initial conditions. For the energy spectrum computed by freezing each wave at the instant where its asymptotic condition is met, we ask whether this system is able to show a power-law scaling analogous to the Kolmogorov argument. At the moment, for at least two typical shear flows, the bluff-body wake and the plane Poiseuille flow, the answer is yes.
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.
Progress on Complex Langevin simulations of a finite density matrix model for QCD
Energy Technology Data Exchange (ETDEWEB)
Bloch, Jacques [Univ. of Regensburg (Germany). Inst. for Theorectical Physics; Glesaan, Jonas [Swansea Univ., Swansea U.K.; Verbaarschot, Jacobus [Stony Brook Univ., NY (United States). Dept. of Physics and Astronomy; Zafeiropoulos, Savvas [Thomas Jefferson National Accelerator Facility (TJNAF), Newport News, VA (United States); College of William and Mary, Williamsburg, VA (United States); Heidelberg Univ. (Germany). Inst. for Theoretische Physik
2018-04-01
We study the Stephanov model, which is an RMT model for QCD at finite density, using the Complex Langevin algorithm. Naive implementation of the algorithm shows convergence towards the phase quenched or quenched theory rather than to intended theory with dynamical quarks. A detailed analysis of this issue and a potential resolution of the failure of this algorithm are discussed. We study the effect of gauge cooling on the Dirac eigenvalue distribution and time evolution of the norm for various cooling norms, which were specifically designed to remove the pathologies of the complex Langevin evolution. The cooling is further supplemented with a shifted representation for the random matrices. Unfortunately, none of these modifications generate a substantial improvement on the complex Langevin evolution and the final results still do not agree with the analytical predictions.
International Nuclear Information System (INIS)
Giambiagi, M.S. de; Giambiagi, M.
1982-01-01
Direct PPP-type calculations of self-consistent (SC) density matrices for excited states are described and the corresponding 'thawn' molecular orbitals (MO) are discussed. Special attention is addressed to particular solutions arising in conjugated systems of a certain symmetry, and to their chemical implications. The U(2) and U(3) algebras are applied respectively to the 4-electron and 6-electron cases: a natural separation of excited states in different cases follows. A simple approach to the convergence problem for excited states is given. The complementarity relations, an alternative formulation of the pairing theorem valid for heteromolecules and non-alternant systems, allow some fruitful experimental applications. Together with the extended pairing relations shown here, they may help to rationalize general trends. (Author) [pt
Nadhirah, A. A.; Sam, S. T.; Noriman, N. Z.; Ragunathan, S.; Ismail, H.
2015-07-01
This study investigate about the tensile and morphological properties of degradable polymer produced from linear low density polyethylene/rambutan peel flour (LLDPE/RPF) blends and adipic acid (AA) was used as a compatibilizer by varying the rambutan peel flour (RPF) amount from 0-25wt%. The samples were subjected to tensile and morphological tests. AA compatibilized showed higher strength compared to uncompatibilized blends. The Young's modulus for LLDPE/RPF blends increased with increasing flour content. However, the addition of adipic acid had reduced the Young's Modulus.
Kanharat, Nongnuch; Tuamsuk, Panya
2015-01-01
Prostate cancer is a major concern of public health. Microvascular density (MVD) is one of the prognostic markers for various solid cancers. Matrix metalloproteinase 11 (MMP11) plays an important role in angiogenesis and changes in its expression level are known to be associated with tumor progression and clinical outcome. To investigate the relationship between MVD and MMP11 expression in prostatic adenocarcinoma tissues. The expression levels of MMP11 and MVD were analyzed immunohistochemically for 50 specimens of prostatic adenocarcinoma. MMP11 was mainly expressed in stromal cells but rarely seen in epithelial cells. Mean MVD was 36/mm2, and it was correlated significantly only with bone metastases. MVD was also significantly correlated with MMP11 expression (r=0.29, p=0.044). MMP11 may alter the stromal microenvironment of prostate cancer to stimulate tumor angiogenesis.
Energy Technology Data Exchange (ETDEWEB)
Biplab Dey, Michael E. McCracken, David G. Ireland, Curtis A. Meyer
2011-05-01
The complete expression for the intensity in pseudo-scalar meson photoproduction with a polarized beam, target, and recoil baryon is derived using a density matrix approach that offers great economy of notation. A Cartesian basis with spins for all particles quantized along a single direction, the longitudinal beam direction, is used for consistency and clarity in interpretation. A single spin-quantization axis for all particles enables the amplitudes to be written in a manifestly covariant fashion with simple relations to those of the well-known CGLN formalism. Possible sign discrepancies between theoretical amplitude-level expressions and experimentally measurable intensity profiles are dealt with carefully. Our motivation is to provide a coherent framework for coupled-channel partial-wave analysis of several meson photoproduction reactions, incorporating recently published and forthcoming polarization data from Jefferson Lab.
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
Energy Technology Data Exchange (ETDEWEB)
Schmidt, David; Engel, Ralph; Roth, Markus [Karlsruhe Institute of Technology, Karlsruhe (Germany); Collaboration: Pierre Auger-Collaboration
2015-07-01
Event-by-event identification of cosmic ray primary composition lends itself to enhanced event selection in the search for anisotropic arrival directions. Principally, the number of muons reaching Earth's surface in an extensive air shower is indicative of composition. The Pierre Auger Observatory seeks to capitalize on this axiom by improving reconstructed muonic density estimates via an upgrade to its surface detector array. This upgrade, consisting of placing a scintillator on top of each existing water Cherenkov detector, exploits the differing response of two detectors to muonic and electromagnetic particles. Exploitation of this difference may be expressed in a matrix formalism whose application to simulated proton and iron showers is presented here.
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.
Shenvi, Neil; van Aggelen, Helen; Yang, Yang; Yang, Weitao; Schwerdtfeger, Christine; Mazziotti, David
2013-08-07
Tensor hypercontraction is a method that allows the representation of a high-rank tensor as a product of lower-rank tensors. In this paper, we show how tensor hypercontraction can be applied to both the electron repulsion integral tensor and the two-particle excitation amplitudes used in the parametric 2-electron reduced density matrix (p2RDM) algorithm. Because only O(r) auxiliary functions are needed in both of these approximations, our overall algorithm can be shown to scale as O(r(4)), where r is the number of single-particle basis functions. We apply our algorithm to several small molecules, hydrogen chains, and alkanes to demonstrate its low formal scaling and practical utility. Provided we use enough auxiliary functions, we obtain accuracy similar to that of the standard p2RDM algorithm, somewhere between that of CCSD and CCSD(T).
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
Kalthoff, Mona; Keim, Frederik; Krull, Holger; Uhrig, Götz S.
2017-05-01
The density matrix formalism and the equation of motion approach are two semi-analytical methods that can be used to compute the non-equilibrium dynamics of correlated systems. While for a bilinear Hamiltonian both formalisms yield the exact result, for any non-bilinear Hamiltonian a truncation is necessary. Due to the fact that the commonly used truncation schemes differ for these two methods, the accuracy of the obtained results depends significantly on the chosen approach. In this paper, both formalisms are applied to the quantum Rabi model. This allows us to compare the approximate results and the exact dynamics of the system and enables us to discuss the accuracy of the approximations as well as the advantages and the disadvantages of both methods. It is shown to which extent the results fulfill physical requirements for the observables and which properties of the methods lead to unphysical results.
DEFF Research Database (Denmark)
Hedegård, Erik D.; Olsen, Jógvan Magnus Haugaard; Knecht, Stefan
2015-01-01
. To demonstrate the capabilities of PE-MC-srDFT, we also investigated the retinylidene Schiff base chromophore embedded in the channelrhodopsin protein. While using a much more compact reference wave function in terms of active space, our PE-MC-srDFT approach yields excitation energies comparable in quality......We present here the coupling of a polarizable embedding (PE) model to the recently developed multiconfiguration short-range density functional theory method (MC-srDFT), which can treat multiconfigurational systems with a simultaneous account for dynamical and static correlation effects. PE......-MC-srDFT is designed to combine efficient treatment of complicated electronic structures with inclusion of effects from the surrounding environment. The environmental effects encompass classical electrostatic interactions as well as polarization of both the quantum region and the environment. Using response theory...
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.
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.
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.
Lee, Kyungtae; Gu, Geun Ho; Mullen, Charles A; Boateng, Akwasi A; Vlachos, Dionisios G
2015-01-01
Density functional theory is used to study the adsorption of guaiacol and its initial hydrodeoxygenation (HDO) reactions on Pt(111). Previous Brønsted-Evans-Polanyi (BEP) correlations for small open-chain molecules are inadequate in estimating the reaction barriers of phenolic compounds except for the side group (methoxy) carbon-dehydrogenation. New BEP relations are established using a select group of phenolic compounds. These relations are applied to construct a potential-energy surface of guaiacol-HDO to catechol. Analysis shows that catechol is mainly produced via dehydrogenation of the methoxy functional group followed by the CHx (x<3) removal of the functional group and hydrogenation of the ring carbon, in contrast to a hypothesis of a direct demethylation path. Dehydroxylation and demethoxylation are slow, implying that phenol is likely produced from catechol but not through its direct dehydroxylation followed by aromatic carbon-ring hydrogenation. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
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.
Murphy, E; FitzGerald, O; Saxne, T; Bresnihan, B
2002-11-01
Chondromalacia patellae is a potentially disabling disorder characterised by features of patellar cartilage degradation. To evaluate markers of cartilage and bone turnover in patients with chondromalacia patellae. 18 patients with chondromalacia patellae were studied. Serum cartilage oligomeric matrix protein (s-COMP) and bone sialoprotein (s-BSP) levels were measured by enzyme linked immunosorbent assay (ELISA) and compared with those of age and sex matched healthy control subjects. Periarticular bone mineral density (BMD) of both knee joints was assessed by dual energy x ray absorptiometry (DXA). s-COMP levels were significantly raised in all patients with chondromalacia patellae compared with healthy control subjects (p=0.0001). s-BSP levels did not differ significantly between the groups (p=0.41). BMD of the patella was significantly reduced in patients with chondromalacia patellae compared with the control subjects (p=0.016). In patients with bilateral chondromalacia patellae, BMD of the patella was lower in the more symptomatic knee joint (p=0.005). Changes in periarticular BMD were localised to the patella and were not present in femoral regions. Neither s-COMP (p=0.18) nor s-BSP (p=0.40) levels correlated with patellar BMD. Increased s-COMP levels, reflecting cartilage degradation, and reduced BMD localised to the patella may represent clinically useful markers in the diagnosis and monitoring of patients with chondromalacia patellae. Measures of cartilage degradation did not correlate with loss of patellar bone density, suggesting dissociated pathophysiological mechanisms.
International Nuclear Information System (INIS)
Leal A, B.; Mireles G, F.; Quirino T, L.; Pinedo, J.L.
2005-01-01
In the area of the Radiological Safety it is required of a calibrated detection system in energy and efficiency for the determination of the concentration in activity in samples that vary in chemical composition and by this in density. The area of Nuclear Engineering requires to find the grade of isotopic enrichment of the uranium of the Sub-critic Nuclear Chicago 9000 Mark. Given the experimental importance that has the determination from the curves of efficiency to the effects of establishing the quantitative results, is appealed to the simulation of the response function of the detector used in the Regional Center of Nuclear Studies inside the range of energy of 80 keV to 1400 keV varying the density of the matrix and the chemical composition by means of the application of the Monte Carlo code MCNP-4A. The obtained results in the simulation of the response function of the detector show a grade of acceptance in the range from 500 to 1400 keV energy, with a smaller percentage discrepancy to 10%, in the range of low energy that its go from 59 to 400 keV, the percentage discrepancy varies from 17% until 30%, which is manifested in the opposing isotopic relationship for 5 fuel rods of the Sub critic nuclear assemble. (Author)
Jensen, Kevin L.; Finkenstadt, Daniel; Shabaev, Andrew; Lambrakos, Samuel G.; Moody, Nathan A.; Petillo, John J.; Yamaguchi, Hisato; Liu, Fangze
2018-01-01
Recent experimental measurements of a bulk material covered with a small number of graphene layers reported by Yamaguchi et al. [NPJ 2D Mater. Appl. 1, 12 (2017)] (on bialkali) and Liu et al. [Appl. Phys. Lett. 110, 041607 (2017)] (on copper) and the needs of emission models in beam optics codes have lead to substantial changes in a Moments model of photoemission. The changes account for (i) a barrier profile and density of states factor based on density functional theory (DFT) evaluations, (ii) a Drude-Lorentz model of the optical constants and laser penetration depth, and (iii) a transmission probability evaluated by an Airy Transfer Matrix Approach. Importantly, the DFT results lead to a surface barrier profile of a shape similar to both resonant barriers and reflectionless wells: the associated quantum mechanical transmission probabilities are shown to be comparable to those recently required to enable the Moments (and Three Step) model to match experimental data but for reasons very different than the assumption by conventional wisdom that a barrier is responsible. The substantial modifications of the Moments model components, motivated by computational materials methods, are developed. The results prepare the Moments model for use in treating heterostructures and discrete energy level systems (e.g., quantum dots) proposed for decoupling the opposing metrics of performance that undermine the performance of advanced light sources like the x-ray Free Electron Laser. The consequences of the modified components on quantum yield, emittance, and emission models needed by beam optics codes are discussed.
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.
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.
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.
International Nuclear Information System (INIS)
Outeda, R.; D'Onofrio, A.; El Hasi, C.; Zalts, A.
2014-01-01
Density driven instabilities produced by CO 2 (gas) dissolution in water containing a color indicator were studied in a Hele Shaw cell. The images were analyzed and instability patterns were characterized by mixing zone temporal evolution, dispersion curves, and the growth rate for different CO 2 pressures and different color indicator concentrations. The results obtained from an exhaustive analysis of experimental data show that this system has a different behaviour in the linear regime of the instabilities (when the growth rate has a linear dependence with time), from the nonlinear regime at longer times. At short times using a color indicator to see the evolution of the pattern, the images show that the effects of both the color indicator and CO 2 pressure are of the same order of magnitude: The growth rates are similar and the wave numbers are in the same range (0–30 cm −1 ) when the system is unstable. Although in the linear regime the dynamics is affected similarly by the presence of the indicator and CO 2 pressure, in the nonlinear regime, the influence of the latter is clearly more pronounced than the effects of the color indicator
Directory of Open Access Journals (Sweden)
Leif E. Peterson
1997-11-01
Full Text Available A computer program for multifactor relative risks, confidence limits, and tests of hypotheses using regression coefficients and a variance-covariance matrix obtained from a previous additive or multiplicative regression analysis is described in detail. Data used by the program can be stored and input from an external disk-file or entered via the keyboard. The output contains a list of the input data, point estimates of single or joint effects, confidence intervals and tests of hypotheses based on a minimum modified chi-square statistic. Availability of the program is also discussed.
Directory of Open Access Journals (Sweden)
Ali Farhangiyan Kashani
2012-12-01
Full Text Available A linear low density polyethylene (LLDPE production process, including two- fuidized bed reactors in series (FBRS and other process equipment, was completely simulated by Aspen Polymer Plus software. Fluidized bed reactors were considered as continuous stirred tank reactors (CSTR consisted of polymer and gas phases. POLY-SRK and NRTL-RK equations of state were used to describe polymer and non-polymer streams, respectively. In this simulation, a kinetic model, based on a double active site heterogeneous Ziegler-Natta catalyst was used for simulation of LLDPE process consisting of two FBRS. Simulator using this model has the capability to predict a number of principal characteristics of LLDPE such as melt fow index (MFI, density, polydispersity index, numerical and weight average molecular weights (Mn,Mw and copolymer molar fraction (SFRAC. The results of the simulation were compared with industrial plant data and a good agreement was observed between the predicted model and plant data. The simulation results show the relative error of about 0.59% for prediction of polymer mass fow and 2.67% and 0.04% for prediction of product MFI and density, respectively.
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.
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.
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.
Varade, D. M.; Dikshit, O.
2017-12-01
Modeling and forecasting of snowmelt runoff are significant for understanding the hydrological processes in the cryosphere which requires timely information regarding snow physical properties such as liquid water content and density of snow in the topmost layer of the snowpack. Both the seasonal runoffs and avalanche forecasting are vastly dependent on the inherent physical characteristics of the snowpack which are conventionally measured by field surveys in difficult terrains at larger impending costs and manpower. With advances in remote sensing technology and the increase in the availability of satellite data, the frequency and extent of these surveys could see a declining trend in future. In this study, we present a novel approach for estimating snow wetness and snow density using visible and infrared bands that are available with most multi-spectral sensors. We define a trapezoidal feature space based on the spectral reflectance in the near infrared band and the Normalized Differenced Snow Index (NDSI), referred to as NIR-NDSI space, where dry snow and wet snow are observed in the left diagonal upper and lower right corners, respectively. The corresponding pixels are extracted by approximating the dry and wet edges which are used to develop a linear physical model to estimate snow wetness. Snow density is then estimated using the modeled snow wetness. Although the proposed approach has used Sentinel-2 data, it can be extended to incorporate data from other multi-spectral sensors. The estimated values for snow wetness and snow density show a high correlation with respect to in-situ measurements. The proposed model opens a new avenue for remote sensing of snow physical properties using multi-spectral data, which were limited in the literature.
Directory of Open Access Journals (Sweden)
A. Gogoi
2011-09-01
Full Text Available Scattering properties of bentonite clay particles were investigated at 543.5 nm incident laser wavelength by using a designed and fabricated light scattering setup. The scattering samples were held in front of a laser beam by using a transparent cylindrical thermosetting epoxy matrix.
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.
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.
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
International Nuclear Information System (INIS)
Liebrecht, M.
2014-01-01
The importance of van der Waals interactions in many diverse research fields such as, e. g., polymer science, nano--materials, structural biology, surface science and condensed matter physics created a high demand for efficient and accurate methods that can describe van der Waals interactions from first principles. These methods should be able to deal with large and complex systems to predict functions and properties of materials that are technologically and biologically relevant. Van der Waals interactions arise due to quantum mechanical correlation effects and finding appropriate models an numerical techniques to describe this type of interaction is still an ongoing challenge in electronic structure and condensed matter theory. This thesis introduces a new variational approach to obtain intermolecular interaction potentials between clusters and helium atoms by means of density functional theory and linear response methods. It scales almost linearly with the number of electrons and can therefore be applied to much larger systems than standard quantum chemistry techniques. The main focus of this work is the development of an ab-initio method to account for London dispersion forces, which are purely attractive and dominate the interaction of non--polar atoms and molecules at large distances. (author) [de
Hijas, K. M.; Madan Kumar, S.; Byrappa, K.; Geethakrishnan, T.; Jeyaram, S.; Nagalakshmi, R.
2018-03-01
Single crystals of 2-methoxy-4(phenyliminomethyl)phenol were grown from ethanol by slow evaporation solution growth technique. Single crystal X-ray diffraction experiment reveals the crystallization in orthorhombic system having non-centrosymmetric space group C2221. Geometrical optimization by density functional theory method was carried out using Gaussian program and compared with experimental results. Detailed experimental and theoretical vibrational analyses were carried out and the results were correlated to find close agreement. Thermal analyses show the material is thermally stable with a melting point of 159 °C. Natural bond orbital analysis was carried out to explain charge transfer interactions through hydrogen bonding. Relatively smaller HOMO-LUMO band gap favors the non linear optical activity of the molecule. Natural population analysis and molecular electrostatic potential calculations visualize the charge distribution in an isolated molecule. Calculated first-order molecular hyperpolarizability and preliminary second harmonic generation test carried out using Kurtz-Perry technique establish 2-methoxy-4(phenyliminomethyl)phenol crystal as a good non linear optical material. Z-scan proposes the material for reverse saturable absorption.
Bone Mineral 31P and Matrix-Bound Water Densities Measured by Solid-State 1H and 31P MRI
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
International Nuclear Information System (INIS)
Yamada, Susumu; Igarashi, Ryo; Machida, Masahiko; Imamura, Toshiyuki; Okumura, Masahiko; Onishi, Hiroaki
2010-01-01
We parallelize the density matrix renormalization group (DMRG) method, which is a ground-state solver for one-dimensional quantum lattice systems. The parallelization allows us to extend the applicable range of the DMRG to n-leg ladders i.e., quasi two-dimension cases. Such an extension is regarded to bring about several breakthroughs in e.g., quantum-physics, chemistry, and nano-engineering. However, the straightforward parallelization requires all-to-all communications between all processes which are unsuitable for multi-core systems, which is a mainstream of current parallel computers. Therefore, we optimize the all-to-all communications by the following two steps. The first one is the elimination of the communications between all processes by only rearranging data distribution with the communication data amount kept. The second one is the avoidance of the communication conflict by rescheduling the calculation and the communication. We evaluate the performance of the DMRG method on multi-core supercomputers and confirm that our two-steps tuning is quite effective. (author)
Energy Technology Data Exchange (ETDEWEB)
Afzali, R., E-mail: afzali@kntu.ac.ir [Department of Physics, K. N. Toosi University of Technology, Tehran, 15418 (Iran, Islamic Republic of); Ebrahimian, N., E-mail: n.ebrahimian@shahed.ac.ir [Department of Physics, Faculty of Basic Sciences, Shahed University, Tehran, 18155-159 (Iran, Islamic Republic of); Eghbalifar, B., E-mail: b.eghbali2011@yahoo.com [Department of Agricultural Management, Marvdasht Branch, Azad University, Marvdasht (Iran, Islamic Republic of)
2016-10-07
Highlights: • In contrast to a s-wave superconductor, the quantum correlation of the d-wave superconductor is sensitive to the change of the gap magnitude. • Quantum discord of the d-wave superconductor oscillates. • Quantum discord becomes zero at a characteristic length of the d-wave superconductor. • Quantum correlation strongly depends on the length of grain. Length of the superconductor lower, the quantum correlation length higher. • Quantum tripartite entanglement for a nano-scale d-wave superconductor is better than for a bulk d-wave superconductor. - Abstract: By approximating the energy gap, entering nano-size effect via gap fluctuation and calculating the Green's functions and the space-spin density matrix, the dependence of quantum correlation (entanglement, discord and tripartite entanglement) on the relative distance of two electron spins forming Cooper pairs, the energy gap and the length of bulk and nano interacting Fermi system (a nodal d-wave superconductor) is determined. In contrast to a s-wave superconductor, quantum correlation of the system is sensitive to the change of the gap magnitude and strongly depends on the length of the grain. Also, quantum discord oscillates. Furthermore, the entanglement length and the correlation length are investigated. Discord becomes zero at a characteristic length of the d-wave superconductor.
Yao, Yao; Sun, Ke-Wei; Luo, Zhen; Ma, Haibo
2018-01-18
The accurate theoretical interpretation of ultrafast time-resolved spectroscopy experiments relies on full quantum dynamics simulations for the investigated system, which is nevertheless computationally prohibitive for realistic molecular systems with a large number of electronic and/or vibrational degrees of freedom. In this work, we propose a unitary transformation approach for realistic vibronic Hamiltonians, which can be coped with using the adaptive time-dependent density matrix renormalization group (t-DMRG) method to efficiently evolve the nonadiabatic dynamics of a large molecular system. We demonstrate the accuracy and efficiency of this approach with an example of simulating the exciton dissociation process within an oligothiophene/fullerene heterojunction, indicating that t-DMRG can be a promising method for full quantum dynamics simulation in large chemical systems. Moreover, it is also shown that the proper vibronic features in the ultrafast electronic process can be obtained by simulating the two-dimensional (2D) electronic spectrum by virtue of the high computational efficiency of the t-DMRG method.
Energy Technology Data Exchange (ETDEWEB)
Wald, R M [Chicago Univ., Ill. (USA). Lab. for Astrophysics and Space Research
1975-11-01
Hawking's analysis of particle creation by black holes is extended by explicity obtaining the expression for the quantum mechanical state vector PSI which results from particle creation starting from the vacuum during gravitational collapse. We first discuss the quantum field theory of a Hermitian scalar field in an external potential or in a curved but asymptotically flat spacetime with no horizon present. Making the necessary modification for the case when a horizon is present, we apply this theory for a massless Hermitian scalar field to get the state vector describing the steady state emission at late times for particle creation during gravitational collapse to a Schwarzschild black hole. We find that the state vector describing particle creation from the vacuum decomposes into a simple product of state vectors for each individual mode. The density matrix describing emission of particles to infinity by this particle creation process is found to be identical to that of black body emission. Thus, black hole emission agrees in complete detail with black body emission (orig./BJ).
International Nuclear Information System (INIS)
Mazziotti, David A.
2002-01-01
Atomic and molecular ground-state energies are variationally determined by constraining the two-particle reduced density matrix (2-RDM) to satisfy positivity conditions. Because each positivity condition corresponds to correcting the ground-state energies for a class of Hamiltonians with two-particle interactions, these conditions collectively provide a new approach to many-body theory that, unlike perturbation theory, can capture significantly correlated phenomena including the multireference effects of potential-energy surfaces. The D, Q, and G conditions for the 2-RDM are extended through generalized lifting operators inspired from the formal solution of N-representability. These lifted conditions agree with the hierarchy of positivity conditions presented by Mazziotti and Erdahl [Phys. Rev. A 63, 042113 (2001)]. The connection between positivity and the formal solution explains how constraining higher RDMs to be positive semidefinite improves the N representability of the 2-RDM and suggests using pieces of higher positivity conditions that computationally scale like the D condition. With the D, Q, and G conditions as well as pieces of higher positivity the electronic energies for Be, LiH, H 2 O, and BH are computed through a primal-dual interior-point algorithm for positive semidefinite programming. The variational method produces potential-energy surfaces that are highly accurate even far from the equilibrium geometry where single-reference perturbation-based methods often fail to produce realistic energies
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
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
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)
Zhe Zhang, Z.; Liu, J.F.; Ding, Z.; Bijma, P.; Koning, de D.J.
2010-01-01
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,
Hung, Linda; Huang, Chen; Shin, Ilgyou; Ho, Gregory S.; Lignères, Vincent L.; Carter, Emily A.
2010-12-01
Orbital-free density functional theory (OFDFT) is a first principles quantum mechanics method to find the ground-state energy of a system by variationally minimizing with respect to the electron density. No orbitals are used in the evaluation of the kinetic energy (unlike Kohn-Sham DFT), and the method scales nearly linearly with the size of the system. The PRinceton Orbital-Free Electronic Structure Software (PROFESS) uses OFDFT to model materials from the atomic scale to the mesoscale. This new version of PROFESS allows the study of larger systems with two significant changes: PROFESS is now parallelized, and the ion-electron and ion-ion terms scale quasilinearly, instead of quadratically as in PROFESS v1 (L. Hung and E.A. Carter, Chem. Phys. Lett. 475 (2009) 163). At the start of a run, PROFESS reads the various input files that describe the geometry of the system (ion positions and cell dimensions), the type of elements (defined by electron-ion pseudopotentials), the actions you want it to perform (minimize with respect to electron density and/or ion positions and/or cell lattice vectors), and the various options for the computation (such as which functionals you want it to use). Based on these inputs, PROFESS sets up a computation and performs the appropriate optimizations. Energies, forces, stresses, material geometries, and electron density configurations are some of the values that can be output throughout the optimization. New version program summaryProgram Title: PROFESS Catalogue identifier: AEBN_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEBN_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 68 721 No. of bytes in distributed program, including test data, etc.: 1 708 547 Distribution format: tar.gz Programming language: Fortran 90 Computer
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...
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.
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.
Directory of Open Access Journals (Sweden)
Marisa Cristina Guimarães Rocha
2014-01-01
Full Text Available Blends of linear low density polyethylene (LLDPE ethylene-1-octene copolymers (EOC, with different 1-octene (OC content, and ground rubber tire (GRT were prepared by melt mixing in a twin screw extruder. Five different compositions of LLDPE/EOC/GRT blends were processed in the extruder to evaluate the effect of EOC addition to the LLDPE/GRT blends. The addition of EOC to LLDPE/GRT blends improves the mechanical properties. Besides, the replacement of 5% of GRT by EOC grades (OC = 20 or 30 wt % in the 50/50 LLDPE/GRT blend, leads to a significant increase of ultimate tensile properties. The EOC comonomer content affects the properties of LLDPE/EOC and LLDPE/EOC/GRT blends. Dynamical-mechanical analyses showed that, with the addition of EOC to LLDPE/GRT blends, the Tg of GRT and the Tg of EOC are closer. This effect is more pronounced when the EOC with the highest content of comonomer (30 wt % is added to LLDPE/GRT blend. In this case, only one peak related to the Tg of the rubber phase can be visualized in the amorphous region. These findings indicate that EOC may act as compatibilizer agent for LLDPE/GRT blends.
Experimental Charge Density Study of Trichromium Linear Metal String Complex – Cr3(dpa)4Cl2
DEFF Research Database (Denmark)
Wu, Lai-Chin; Cheng, Ming-Chuan; Thomsen, Maja Krüger
An experimental and theoretical charge density study, based on Bader’s Quantum Theory: Atoms in Molecule (QTAIM), on a trichromium metal string complex, Cr3(dpa)4Cl2(C2H5OC2H5)x(CH2Cl2)1-x (1, dpa- = bis(2-pyridyl)amido)) is performed. The structure and multipole model of 1 are performed by using...... experimental X-ray diffraction data which are collected at both 100 K using conventional X-ray source (DS1) and 15 K using synchrotron source (DS2). The three chromium metal string is bridged by four dpa- ligands. These tri-chromium metal ions are bonded to each other and terminated by two Cl- ions on the both...... ends, forming a [Cl(1)Cr(1)Cr(2)Cr(3)Cl(2)] linear string. Each Cr atoms are coordinated by four N atoms of each dpa- ligand. This metal string is slightly unsymmetrical at both data sets. The bond distance, from DS1 (DS2), of Cr(1)Cr(2), 2.3480(2) (2.3669(1)) Å, is 0.03 (0.003) Å shorter than Cr...
Hine, Nicholas D M; Dziedzic, Jacek; Haynes, Peter D; Skylaris, Chris-Kriton
2011-11-28
We present a comparison of methods for treating the electrostatic interactions of finite, isolated systems within periodic boundary conditions (PBCs), within density functional theory (DFT), with particular emphasis on linear-scaling (LS) DFT. Often, PBCs are not physically realistic but are an unavoidable consequence of the choice of basis set and the efficacy of using Fourier transforms to compute the Hartree potential. In such cases the effects of PBCs on the calculations need to be avoided, so that the results obtained represent the open rather than the periodic boundary. The very large systems encountered in LS-DFT make the demands of the supercell approximation for isolated systems more difficult to manage, and we show cases where the open boundary (infinite cell) result cannot be obtained from extrapolation of calculations from periodic cells of increasing size. We discuss, implement, and test three very different approaches for overcoming or circumventing the effects of PBCs: truncation of the Coulomb interaction combined with padding of the simulation cell, approaches based on the minimum image convention, and the explicit use of open boundary conditions (OBCs). We have implemented these approaches in the ONETEP LS-DFT program and applied them to a range of systems, including a polar nanorod and a protein. We compare their accuracy, complexity, and rate of convergence with simulation cell size. We demonstrate that corrective approaches within PBCs can achieve the OBC result more efficiently and accurately than pure OBC approaches.
International Nuclear Information System (INIS)
Arndt, Aline; Sandrin, Bianca M.; Pezzin, A.P.T.; Meier, Marcia M.; Balzer, Palova S.; Tavares, Maria I.B.
2016-01-01
In this project they were produced and characterized nanocomposite organoclay applied to linear low density polyethylene in order to improve their physicochemical properties. Samples were produced by means of extrusion and injection process, varying proportions of nanoclay (2; 2.5; 3.0 and 3.5%) in LLDPE. Samples nanocomposites were characterized by TGA, DSC and Flammability test (UL-94). The TGA analysis showed that adding nanoclay increased thermal stability, especially for LLDPE / OMMT2,0 sample increased thermal stability at 4.4%. By DSC it was found that samples with nanoclay incorporation did not affect the Tm of LLDPE, though the increase of nanoclay raised the degree of crystallinity of the samples 52.7% in LLDPE / 2.5 OMMT sample. The flammability results show that the sample LLDPE / OMMT 2.0 showed a decrease of 37.77% in the flame propagation velocity. The NMR showed that the samples up LLDPE / 2.5 OM has an exfoliated nanocomposite formation. (author)
Galindo, I.; Romero, M. C.; Sánchez, N.; Morales, J. M.
2016-06-01
Risk management stakeholders in high-populated volcanic islands should be provided with the latest high-quality volcanic information. We present here the first volcanic susceptibility map of Lanzarote and Chinijo Islands and their submarine flanks based on updated chronostratigraphical and volcano structural data, as well as on the geomorphological analysis of the bathymetric data of the submarine flanks. The role of the structural elements in the volcanic susceptibility analysis has been reviewed: vents have been considered since they indicate where previous eruptions took place; eruptive fissures provide information about the stress field as they are the superficial expression of the dyke conduit; eroded dykes have been discarded since they are single non-feeder dykes intruded in deep parts of Miocene-Pliocene volcanic edifices; main faults have been taken into account only in those cases where they could modified the superficial movement of magma. The application of kernel density estimation via a linear diffusion process for the volcanic susceptibility assessment has been applied successfully to Lanzarote and could be applied to other fissure volcanic fields worldwide since the results provide information about the probable area where an eruption could take place but also about the main direction of the probable volcanic fissures.
International Nuclear Information System (INIS)
Shin, Boo Young; Han, Do Hung
2014-01-01
The aim of this study was to compatibilize immiscible polyamide 6 (PA6)/linear low density polyethylene (LLDPE) blend by using electron-beam initiated mediation process. Glycidyl methacrylate (GMA) was chosen as a mediator for cross-copolymerization at the interface between PA6 and LLDPE. The exposure process was carried out to initiate cross-copolymerization by the medium of GMA at the interface between PA and LLDPE. The mixture of the PA6/LLDPE/GMA was prepared by using a twin-screw extruder, and then the mixture was exposed to electron-beam radiation at various doses at room temperature. To investigate the results of this compatibilization strategy, the morphological and mechanical properties of the blend were analyzed. Morphology study revealed that the diameters of the dispersion particles decreased and the interfacial adhesion increased with respect to irradiation doses. The elongation at break of the blends increases significantly with increasing irradiation dose up to 100 kGy while the tensile strength and the modulus increased nonlinearly with increasing irradiation dose. The reaction mechanisms of the mediation process with the GMA mediator at the interface between PA6 and LLDPE were estimated. - Highlights: • PA6/LLDPE blend was compatibilized by the electron-beam initiated mediation process. • Interfacial adhesion was significantly enhanced by the radiation initiated cross-copolymerization. • The elongation at break of blend irradiated at 100 kGy was 4 times higher than PA6. • The GMA as a mediator played a key role in the electron-beam initiated mediation process
Van Meer, R.; Gritsenko, O. V.; Baerends, E. J.
2017-01-01
Straightforward interpretation of excitations is possible if they can be described as simple single orbital-to-orbital (or double, etc.) transitions. In linear response time-dependent density functional theory (LR-TDDFT), the (ground state) Kohn-Sham orbitals prove to be such an orbital basis. In
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
Taki, Yasuyuki; Hashizume, Hiroshi; Thyreau, Benjamin; Sassa, Yuko; Takeuchi, Hikaru; Wu, Kai; Kotozaki, Yuka; Nouchi, Rui; Asano, Michiko; Asano, Kohei; Fukuda, Hiroshi; Kawashima, Ryuta
2013-08-01
We examined linear and curvilinear correlations of gray matter volume and density in cortical and subcortical gray matter with age using magnetic resonance images (MRI) in a large number of healthy children. We applied voxel-based morphometry (VBM) and region-of-interest (ROI) analyses with the Akaike information criterion (AIC), which was used to determine the best-fit model by selecting which predictor terms should be included. We collected data on brain structural MRI in 291 healthy children aged 5-18 years. Structural MRI data were segmented and normalized using a custom template by applying the diffeomorphic anatomical registration using exponentiated lie algebra (DARTEL) procedure. Next, we analyzed the correlations of gray matter volume and density with age in VBM with AIC by estimating linear, quadratic, and cubic polynomial functions. Several regions such as the prefrontal cortex, the precentral gyrus, and cerebellum showed significant linear or curvilinear correlations between gray matter volume and age on an increasing trajectory, and between gray matter density and age on a decreasing trajectory in VBM and ROI analyses with AIC. Because the trajectory of gray matter volume and density with age suggests the progress of brain maturation, our results may contribute to clarifying brain maturation in healthy children from the viewpoint of brain structure. Copyright © 2012 Wiley Periodicals, Inc.
Chen, Zhenhua; Chen, Xun; Wu, Wei
2013-04-01
In this series, the n-body reduced density matrix (n-RDM) approach for nonorthogonal orbitals and their applications to ab initio valence bond (VB) methods are presented. As the first paper of this series, Hamiltonian matrix elements between internally contracted VB wave functions are explicitly provided by means of nonorthogonal orbital based RDM approach. To this end, a more generalized Wick's theorem, called enhanced Wick's theorem, is presented both in arithmetical and in graphical forms, by which the deduction of expressions for the matrix elements between internally contracted VB wave functions is dramatically simplified, and the matrix elements are finally expressed in terms of tensor contractions of electronic integrals and n-RDMs of the reference VB self-consistent field wave function. A string-based algorithm is developed for the purpose of evaluating n-RDMs in an efficient way. Using the techniques presented in this paper, one is able to develop new methods and efficient algorithms for nonorthogonal orbital based many-electron theory much easier than by use of the first quantized formulism.
Energy conserving, linear scaling Born-Oppenheimer molecular dynamics.
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.
Akemann, G; Bittner, E; Lombardo, M; Markum, H; Pullirsch, R
2004-01-01
We investigate the eigenvalue spectrum of the staggered Dirac matrix in two color QCD at finite chemical potential. The profiles of complex eigenvalues close to the origin are compared to a complex generalization of the chiral Gaussian Symplectic Ensemble, confirming its predictions for weak and strong non-Hermiticity. They differ from the QCD symmetry class with three colors by a level repulsion from both the real and imaginary axis.
International Nuclear Information System (INIS)
Akemann, Gernot; Bittner, Elmar; Lombardo, Maria-Paola; Markum, Harald; Pullirsch, Rainer
2005-01-01
We investigate the eigenvalue spectrum of the staggered Dirac matrix in two color QCD at finite chemical potential. The profiles of complex eigenvalues close to the origin are compared to a complex generalization of the chiral Gaussian Symplectic Ensemble, confirming its predictions for weak and strong non-Hermiticity. They differ from the QCD symmetry class with three colors by a level repulsion from both the real and imaginary axis
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.
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...
Directory of Open Access Journals (Sweden)
Weigelt C.
2012-08-01
Full Text Available Two designs of square-celled metallic honeycomb structures fabricated by a modified extrusion technology based on a powder feedstock were investigated. The strength and ductility of these cellular materials are achieved by an austenitic CrNi (AISI 304 steel matrix particle reinforced by an MgO partially-stabilized zirconia building up their cell wall microstructure. Similar to the mechanical behaviour of the bulk materials, the strengthening mechanism and the martensitic phase transformations in the cell walls are affected by the deformation temperature and the nominal strain rate. The microstructure evolution during quasi-static and dynamic impact compression up to high strain rates of 103 1/s influences the buckling and failure behaviour of the honeycomb structures. In contrast to bending-dominated quasi-isotropic networks like open-celled metal foams, axial compressive loading to the honeycomb’s channels causes membrane stretching as well as crushing of the vertical cell node elements and cell walls. The presented honeycomb materials differ geometrically in their cell wall thickness-to-cell size-ratio. Therefore, the failure behaviour is predominantly controlled by global buckling and torsional-flexural buckling, respectively, accompanied by plastic matrix flow and strengthening of the cell wall microstructure.
Seti, Julia; Tkach, Mykola; Voitsekhivska, Oxana
2018-03-01
The exact solutions of the Schrödinger equation for a double-barrier open semiconductor plane nanostructure are obtained by using two different approaches, within the model of the rectangular potential profile and the continuous position-dependent effective mass of the electron. The transmission coefficient and scattering matrix are calculated for the double-barrier nanostructure. The resonance energies and resonance widths of the electron quasi-stationary states are analyzed as a function of the size of the near-interface region between wells and barriers, where the effective mass linearly depends on the coordinate. It is established that, in both methods, the increasing size affects in a qualitatively similar way the spectral characteristics of the states, shifting the resonance energies into the low- or high-energy region and increasing the resonance widths. It is shown that the relative difference of resonance energies and widths of a certain state, obtained in the model of position-dependent effective mass and in the widespread abrupt model in physically correct range of near-interface sizes, does not exceed 0.5% and 5%, respectively, independently of the other geometrical characteristics of the structure.
Directory of Open Access Journals (Sweden)
Ichitaro Yamazaki
2015-01-01
of their low-rank properties. To compute a low-rank approximation of a dense matrix, in this paper, we study the performance of QR factorization with column pivoting or with restricted pivoting on multicore CPUs with a GPU. We first propose several techniques to reduce the postprocessing time, which is required for restricted pivoting, on a modern CPU. We then examine the potential of using a GPU to accelerate the factorization process with both column and restricted pivoting. Our performance results on two eight-core Intel Sandy Bridge CPUs with one NVIDIA Kepler GPU demonstrate that using the GPU, the factorization time can be reduced by a factor of more than two. In addition, to study the performance of our implementations in practice, we integrate them into a recently developed software StruMF which algebraically exploits such low-rank structures for solving a general sparse linear system of equations. Our performance results for solving Poisson's equations demonstrate that the proposed techniques can significantly reduce the preconditioner construction time of StruMF on the CPUs, and the construction time can be further reduced by 10%–50% using the GPU.
Keiser, Dennis D.; Jue, Jan-Fong; Miller, Brandon D.; Gan, Jian; Robinson, Adam B.; Medvedev, Pavel G.; Madden, James W.; Moore, Glenn A.
2016-06-01
Low-enriched (U-235 RERTR-8 experiment at high temperature, high fission rate, and high power, up to high fission density. This paper describes the results of the scanning electron microscopy (SEM) analysis of an irradiated fuel plate using polished samples and those produced with a focused ion beam. A follow-up paper will discuss the results of transmission electron microscopy (TEM) analysis. Using SEM, it was observed that even at very aggressive irradiation conditions, negligible chemical interaction occurred between the irradiated U-7Mo fuel particles and Mg matrix; no interconnection of fission gas bubbles from fuel particle to fuel particle was observed; the interconnected fission gas bubbles that were observed in the irradiated U-7Mo particles resulted in some transport of solid fission products to the U-7Mo/Mg interface; the presence of microstructural pathways in some U-9.1 Mo particles that could allow for transport of fission gases did not result in the apparent presence of large porosity at the U-7Mo/Mg interface; and, the Mg-Al interaction layers that were present at the Mg matrix/Al 6061 cladding interface exhibited good radiation stability, i.e. no large pores.
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.
International Nuclear Information System (INIS)
Hopper, M.A.; Robinson, P.; Grainger, A.J.
2011-01-01
Aim: To determine the sensitivities, specificities, and receiver-operating characteristics (ROCs) for sagittal conventional spin-echo proton density (SE-PD) and fast spin-echo proton density (FSE-PD) sequences in the diagnosis of meniscal tears when compared to arthroscopic findings utilizing increased FSE matrix acquisition size. Method and materials: Magnetic resonance imaging (MRI) studies of 97 knees (194 menisci) were independently and prospectively interpreted by two experienced musculoskeletal radiologists over four separate readings at least 3 weeks apart. Readings 1 and 2 included images in all three planes in accordance with the standard protocol with either a SE or FSE sagittal PD, at readings 3 and 4 just the SE or FSE sagittal PD sequences were reported. The FSE sequence was acquired with an increased matrix size, compared to the SE sequence, to provide increased resolution. Menisci were graded for the presence of a tear and statistical analysis to calculate sensitivity and specificity was performed comparing to arthroscopy as the reference standard. ROC analysis for the diagnosis of meniscal tears on the SE and FSE sagittal sequences was also evaluated. Reader concordance for the SE and FSE sequences was calculated. Results: Sixty-seven tears were noted at arthroscopy; 60 were detected on SE and 56 on FSE. The sensitivity and specificity for SE was 90 and 90%, and for FSE was 84 and 94%, respectively, with no significant difference. ROC analysis showed no significant difference between the two sequences and kappa values demonstrated a higher level of reader agreement for the FSE than for the SE reading. Conclusion: Use of a FSE sagittal PD sequence with an increased matrix size provides comparable performance to conventional SE sagittal PD when evaluating meniscal disease with a modern system. The present study indicates an increased level of concordance between readers for the FSE sagittal sequence compared to the conventional SE.
Energy Technology Data Exchange (ETDEWEB)
Hopper, M.A.; Robinson, P. [Leeds Teaching Hospitals NHS Trust, Leeds (United Kingdom); Grainger, A.J., E-mail: andrew.grainger@leedsth.nhs.u [Leeds Teaching Hospitals NHS Trust, Leeds (United Kingdom)
2011-04-15
Aim: To determine the sensitivities, specificities, and receiver-operating characteristics (ROCs) for sagittal conventional spin-echo proton density (SE-PD) and fast spin-echo proton density (FSE-PD) sequences in the diagnosis of meniscal tears when compared to arthroscopic findings utilizing increased FSE matrix acquisition size. Method and materials: Magnetic resonance imaging (MRI) studies of 97 knees (194 menisci) were independently and prospectively interpreted by two experienced musculoskeletal radiologists over four separate readings at least 3 weeks apart. Readings 1 and 2 included images in all three planes in accordance with the standard protocol with either a SE or FSE sagittal PD, at readings 3 and 4 just the SE or FSE sagittal PD sequences were reported. The FSE sequence was acquired with an increased matrix size, compared to the SE sequence, to provide increased resolution. Menisci were graded for the presence of a tear and statistical analysis to calculate sensitivity and specificity was performed comparing to arthroscopy as the reference standard. ROC analysis for the diagnosis of meniscal tears on the SE and FSE sagittal sequences was also evaluated. Reader concordance for the SE and FSE sequences was calculated. Results: Sixty-seven tears were noted at arthroscopy; 60 were detected on SE and 56 on FSE. The sensitivity and specificity for SE was 90 and 90%, and for FSE was 84 and 94%, respectively, with no significant difference. ROC analysis showed no significant difference between the two sequences and kappa values demonstrated a higher level of reader agreement for the FSE than for the SE reading. Conclusion: Use of a FSE sagittal PD sequence with an increased matrix size provides comparable performance to conventional SE sagittal PD when evaluating meniscal disease with a modern system. The present study indicates an increased level of concordance between readers for the FSE sagittal sequence compared to the conventional SE.
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.
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
DEFF Research Database (Denmark)
Senjean, Bruno; Knecht, Stefan; Jensen, Hans Jørgen Aa
2015-01-01
Gross-Oliveira-Kohn density-functional theory (GOK-DFT) for ensembles is, in principle, very attractive but has been hard to use in practice. A practical model based on GOK-DFT for the calculation of electronic excitation energies is discussed. The model relies on two modifications of GOK-DFT: use...... promising results have been obtained for both single (including charge transfer) and double excitations with spin-independent short-range local and semilocal functionals. Even at the Kohn-Sham ensemble DFT level, which is recovered when the range-separation parameter is set to 0, LIM performs better than...
International Nuclear Information System (INIS)
Oliveira, Ana C.F. de; Ferreto, Helio F.R.; Parra, Duclerc F.; Lugao, Ademar B.
2015-01-01
The linear low density polyethylene (LLDPE) is a linear polymer chain with short chain branching. In this work, the LLDPE was irradiated in "6"0Co gamma source with 2000 kCi of activity, in presence of air, with doses of 5, 10, 20, 50 or 100 kGy, at about 5 kGy.h-1 dose rate, at room temperature. After irradiation, the samples were heated for 60 min at 100 deg C to promote recombination and annihilation of residual radicals. LLDPE injected and irradiated samples were characterized to identity the effects of terminal degradation, scission and crosslinking occurred in each dose. In the radiation process has changes in the crystallization and thus it is possible to compare the methods to obtain the percentage of crystallization of PELDB by DSC and X-ray. (author)
International Nuclear Information System (INIS)
Sudarshan, E.C.G.; Mukunda, N.
1978-03-01
A systematic structure analysis of the correlation functions of statistical quantum optics is carried out. From a suitably defined auxiliary two-point function identification of the excited modes in the wave field is found. The relative simplicity of the higher order correlation functions emerges as a by-product and the conditions under which these are made pure are derived. These results depend in a crucial manner on the notion of coherence indices aand of unimodular coherence indices. A new class of approximate expressions for the density operator of a statistical wave field is worked out based on discrete characteristic sets. These are even more economical than the diagonal coherent state representations. An appreciation of the subtleties of quantum theory obtains. Certain implications for the physics of light beams are cited. 28 references
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.
Energy Technology Data Exchange (ETDEWEB)
Brandenburg, G W; Dunwoodie, W M; Lasinski, T A; Leith, D W.G.S.; Williams, S H [Stanford Linear Accelerator Center, Calif. (USA); Carnegie, R K [Carleton Univ., Ottawa, Ontario (Canada). Dept. of Physics; Cashmore, R J [Oxford Univ. (UK). Dept. of Physics; Davier, M [Lab. de l' Accelerateur Lineaire, Orsay, France; Matthews, J A.J. [Michigan State Univ., East Lansing (USA). Dept. of Physics; Walden, P [British Columbia Univ., Vancouver (Canada). TRIUMF Facility
1975-11-24
The results of a wire chamber spectrometer experiment studying anti K*(890) production in the reaction K/sup -/p..-->..K/sup -/..pi../sup +/n at 13 GeV are presented. Strong forward structure is observed for mod(t)
van Meer, R; Gritsenko, O V; Baerends, E J
2018-03-14
Almost all functionals that are currently used in density matrix functional theory have been created by some a priori ansatz that generates approximations to the second-order reduced density matrix (2RDM). In this paper, a more consistent approach is used: we analyze the 2RDMs (in the natural orbital basis) of rather accurate multi-reference configuration interaction expansions for several small molecules (CH 4 , NH 3 , H 2 O, FH, and N 2 ) and use the knowledge gained to generate new functionals. The analysis shows that a geminal-like structure is present in the 2RDMs, even though no geminal theory has been applied from the onset. It is also shown that the leading non-geminal dynamical correlation contributions are generated by a specific set of double excitations. The corresponding determinants give rise to non-JKL (non Coulomb/Exchange like) multipole-multipole dispersive attractive terms between geminals. Due to the proximity of the geminals, these dispersion terms are large and cannot be omitted, proving pure JKL functionals to be essentially deficient. A second correction emerges from the observation that the "normal" geminal-like exchange between geminals breaks down when one breaks multiple bonds. This problem can be fixed by doubling the exchange between bond broken geminals, effectively restoring the often physically correct high-spin configurations on the bond broken fragments. Both of these corrections have been added to the commonly used antisymmetrized product of strongly orthogonal geminals functional. The resulting non-JKL functional Extended Löwdin-Shull Dynamical-Multibond is capable of reproducing complete active space self-consistent field curves, in which one active orbital is used for each valence electron.
van Meer, R.; Gritsenko, O. V.; Baerends, E. J.
2018-03-01
Almost all functionals that are currently used in density matrix functional theory have been created by some a priori ansatz that generates approximations to the second-order reduced density matrix (2RDM). In this paper, a more consistent approach is used: we analyze the 2RDMs (in the natural orbital basis) of rather accurate multi-reference configuration interaction expansions for several small molecules (CH4, NH3, H2O, FH, and N2) and use the knowledge gained to generate new functionals. The analysis shows that a geminal-like structure is present in the 2RDMs, even though no geminal theory has been applied from the onset. It is also shown that the leading non-geminal dynamical correlation contributions are generated by a specific set of double excitations. The corresponding determinants give rise to non-JKL (non Coulomb/Exchange like) multipole-multipole dispersive attractive terms between geminals. Due to the proximity of the geminals, these dispersion terms are large and cannot be omitted, proving pure JKL functionals to be essentially deficient. A second correction emerges from the observation that the "normal" geminal-like exchange between geminals breaks down when one breaks multiple bonds. This problem can be fixed by doubling the exchange between bond broken geminals, effectively restoring the often physically correct high-spin configurations on the bond broken fragments. Both of these corrections have been added to the commonly used antisymmetrized product of strongly orthogonal geminals functional. The resulting non-JKL functional Extended Löwdin-Shull Dynamical-Multibond is capable of reproducing complete active space self-consistent field curves, in which one active orbital is used for each valence electron.
Darmon, Nicole; Ferguson, Elaine L; Briend, André
2002-12-01
Economic constraints may contribute to the unhealthy food choices observed among low socioeconomic groups in industrialized countries. The objective of the present study was to predict the food choices a rational individual would make to reduce his or her food budget, while retaining a diet as close as possible to the average population diet. Isoenergetic diets were modeled by linear programming. To ensure these diets were consistent with habitual food consumption patterns, departure from the average French diet was minimized and constraints that limited portion size and the amount of energy from food groups were introduced into the models. A cost constraint was introduced and progressively strengthened to assess the effect of cost on the selection of foods by the program. Strengthening the cost constraint reduced the proportion of energy contributed by fruits and vegetables, meat and dairy products and increased the proportion from cereals, sweets and added fats, a pattern similar to that observed among low socioeconomic groups. This decreased the nutritional quality of modeled diets, notably the lowest cost linear programming diets had lower vitamin C and beta-carotene densities than the mean French adult diet (i.e., cost constraint can decrease the nutrient densities of diets and influence food selection in ways that reproduce the food intake patterns observed among low socioeconomic groups. They suggest that economic measures will be needed to effectively improve the nutritional quality of diets consumed by these populations.
Advanced linear algebra for engineers with Matlab
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
Energy Technology Data Exchange (ETDEWEB)
Outeda, R.; D' Onofrio, A. [Grupo de Medios Porosos, Facultad de Ingeniería, Universidad de Buenos Aires, Paseo Colón 850, C1063ACV Buenos Aires (Argentina); El Hasi, C.; Zalts, A. [Instituto de Ciencias, Universidad Nacional General Sarmiento, J. M. Gutiérrez 1150, B1613GSX, Los Polvorines, Provincia de Buenos Aires (Argentina)
2014-03-15
Density driven instabilities produced by CO{sub 2} (gas) dissolution in water containing a color indicator were studied in a Hele Shaw cell. The images were analyzed and instability patterns were characterized by mixing zone temporal evolution, dispersion curves, and the growth rate for different CO{sub 2} pressures and different color indicator concentrations. The results obtained from an exhaustive analysis of experimental data show that this system has a different behaviour in the linear regime of the instabilities (when the growth rate has a linear dependence with time), from the nonlinear regime at longer times. At short times using a color indicator to see the evolution of the pattern, the images show that the effects of both the color indicator and CO{sub 2} pressure are of the same order of magnitude: The growth rates are similar and the wave numbers are in the same range (0–30 cm{sup −1}) when the system is unstable. Although in the linear regime the dynamics is affected similarly by the presence of the indicator and CO{sub 2} pressure, in the nonlinear regime, the influence of the latter is clearly more pronounced than the effects of the color indicator.
Energy Technology Data Exchange (ETDEWEB)
Nagata, Keitaro [KEK Theory Center, High Energy Accelerator Research Organization,1-1 Oho, Tsukuba 305-0801 (Japan); Nishimura, Jun [KEK Theory Center, High Energy Accelerator Research Organization,1-1 Oho, Tsukuba 305-0801 (Japan); Department of Particle and Nuclear Physics, School of High Energy Accelerator Science,Graduate University for Advanced Studies (SOKENDAI), 1-1 Oho, Tsukuba 305-0801 (Japan); Shimasaki, Shinji [KEK Theory Center, High Energy Accelerator Research Organization,1-1 Oho, Tsukuba 305-0801 (Japan); Research and Education Center for Natural Sciences, Keio University,Hiyoshi 4-1-1, Yokohama, Kanagawa 223-8521 (Japan)
2016-07-14
Recently, the complex Langevin method has been applied successfully to finite density QCD either in the deconfinement phase or in the heavy dense limit with the aid of a new technique called the gauge cooling. In the confinement phase with light quarks, however, convergence to wrong limits occurs due to the singularity in the drift term caused by small eigenvalues of the Dirac operator including the mass term. We propose that this singular-drift problem should also be overcome by the gauge cooling with different criteria for choosing the complexified gauge transformation. The idea is tested in chiral Random Matrix Theory for finite density QCD, where exact results are reproduced at zero temperature with light quarks. It is shown that the gauge cooling indeed changes drastically the eigenvalue distribution of the Dirac operator measured during the Langevin process. Despite its non-holomorphic nature, this eigenvalue distribution has a universal diverging behavior at the origin in the chiral limit due to a generalized Banks-Casher relation as we confirm explicitly.
Matrix with Prescribed Eigenvectors
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…
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 ...
Parallelism in matrix computations
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...
Directory of Open Access Journals (Sweden)
S. M. Al-Salem
2016-01-01
Full Text Available Accelerated weathering test was performed on blends of linear low density polyethylene (LLDPE and plastic film waste constituting the following percentages of polyolefin polymers (wt.%: LLDPE (46%, low density polyethylene (LDPE, 51%, high density polyethylene (HDPE, 1%, and polypropylene (PP, 2%. Compounded blends were evaluated for their mechanical and physical (optical properties. The impact of photodegradation on the formulated blends was studied, and loss of mechanical integrity was apparent with respect to both the exposure duration to weathering and waste content. The effect of processing conditions, namely, the die head temperature (DHT of the blown-film assembly used, was investigated in this work. It was witnessed that surpassing the melting point of the blends constituting polymers did not always result in a synergistic behaviour between polymers. This was suspected to be due to the loss of amorphous region that polyolefin polymers get subjected to with UV exposure under weathering conditions and the effect of the plastic waste constituents. The total change in colour (ΔE did not change with respect to DHT or waste content due to rapid change degradation on the material’s surface. Haze (% and light transmission (% decreased with the increase in waste content which was attributed to lack of miscibility between constituting polymers.
Anderson, D. V.; Koniges, A. E.; Shumaker, D. E.
1988-11-01
Many physical problems require the solution of coupled partial differential equations on two-dimensional domains. When the time scales of interest dictate an implicit discretization of the equations a rather complicated global matrix system needs solution. The exact form of the matrix depends on the choice of spatial grids and on the finite element or finite difference approximations employed. CPDES2 allows each spatial operator to have 5 or 9 point stencils and allows for general couplings between all of the component PDE's and it automatically generates the matrix structures needed to perform the algorithm. The resulting sparse matrix equation is solved by either the preconditioned conjugate gradient (CG) method or by the preconditioned biconjugate gradient (BCG) algorithm. An arbitrary number of component equations are permitted only limited by available memory. In the sub-band representation used, we generate an algorithm that is written compactly in terms of indirect indices which is vectorizable on some of the newer scientific computers.
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
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.
Kim, Eunji; Wu, Hong-Gyun; Park, Jong Min; Kim, Jung-In; Kim, Hak Jae; Kang, Hyun-Cheol
2018-01-01
Radiation-induced lung damage is an important treatment-related toxicity after lung stereotactic ablative radiotherapy (SABR). After implementing a tri-60Co magnetic-resonance image guided system, ViewRayTM, we compared the associated early radiological lung density changes to those associated with a linear accelerator (LINAC). Eight patients treated with the tri-60Co system were matched 1:1 with patients treated with LINAC. Prescription doses were 52 Gy or 60 Gy in four fractions, and lung dose-volumetric parameters were calculated from each planning system. The first two follow-up computed tomography (CT) were co-registered with the planning CT through deformable registration software, and lung density was measured by isodose levels. Tumor size was matched between the two groups, but the planning target volume of LINAC was larger than that of the tri-60Co system (p = 0.036). With regard to clinically relevant dose-volumetric parameters in the lungs, the ipsilateral lung mean dose, V10Gy and V20Gy were significantly poorer in tri-60Co plans compared to LINAC plans (p = 0.012, 0.036, and 0.017, respectively). Increased lung density was not observed in the first follow-up scan compared to the planning scan. A significant change of lung density was shown in the second follow-up scan and there was no meaningful difference between the tri-60Co system and LINAC for all dose regions. In addition, no patient developed clinical radiation pneumonitis until the second follow-up scan. Therefore, there was no significant difference in the early radiological lung damage between the tri-60Co system and LINAC for lung SABR despite of the inferior plan quality of the tri-60Co system compared to that of LINAC. Further studies with a longer follow-up period are needed to confirm our findings.
Cowpland, Christine A; Cleese, Amy L; Whiteley, Mark S
2017-06-01
Objectives The objective is to identify the factors that affect the optimal linear endovenous energy density (LEED) to ablate incompetent truncal veins. Methods We performed a literature review of clinical studies, which reported truncal vein ablation rates and LEED. A PRISMA (Preferred Reporting Items for Systematic Reviews and Meta-Analysis) flow diagram documents the search strategy. We analysed 13 clinical papers which fulfilled the criteria to be able to compare results of great saphenous vein occlusion as defined by venous duplex ultrasound, with the LEED used in the treatment. Results Evidence suggests that the optimal LEED for endovenous laser ablation of the great saphenous vein is >80 J/cm and water might have a lower optimal LEED. A LEED 80 J/cm and <95 J/cm based on current evidence for shorter wavelength lasers. There is evidence that longer wavelength lasers may be effective at LEEDs of <85 J/cm.
Directory of Open Access Journals (Sweden)
Farooq Ahmed Arain
2012-01-01
Full Text Available The aim of this study was to develop a statistical model for the effect of RS (Rotor Speed, YT (Yarn Twist and YLD (Yarn Linear Density on production and quality characteristics of rotor spun yarn. Cotton yarns of 30, 35 and 40 tex were produced on rotor spinning machine at different rotor speeds (i.e. 70000, 80000, 90000 and 100000 rpm and with different twist levels (i.e. 450, 500, 550, 600 and 700 tpm. Yarn production (g/hr and quality characteristics were determined for all the experiments. Based on the results, models were developed using response surface regression on MINITAB�16 statistical tool. The developed models not only characterize the intricate relationships among the factors but may also be used to predict the yarn production and quality characteristics at any level of factors within the range of experimental values.
Directory of Open Access Journals (Sweden)
Ai Ling Pang
2015-09-01
Full Text Available This study was conducted to evaluate the possibility of utilizing kenaf (KNF in LLDPE/PVOH to develop a new thermoplastic composite. The effect of KNF loading on the processability and mechanical, thermal and water absorption properties of linear low-density polyethylene/poly (vinyl alcohol/kenaf (LLDPE/PVOH/KNF composites were investigated. Composites with different KNF loadings (0, 10, 20, 30, and 40 phr were prepared using a Thermo Haake Polydrive internal mixer at a temperature of 150 °C and rotor speed of 50 rpm for 10 min. The results indicate that the stabilization torque, tensile modulus, water uptake, and thermal stability increased, while tensile strength and elongation at break decreased with increasing filler loading. The tensile fractured surfaces observed by scanning electron microscopy (SEM supported the deterioration in tensile properties of the LLDPE/PVOH/KNF composites with increasing KNF loading.
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.
Matrices and linear transformations
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
Directory of Open Access Journals (Sweden)
Gladilina E. V.
2017-08-01
Full Text Available The first assessment of cetacean density and abundance by linear transect survey was conducted in 2016 and 2017 in the shallowest coastal area of the Ukrainian sector of the north-western Black Sea, in the Dzharylgach Gulf and the northern Karkinit Gulf, total area up to 259 km2. Three cetacean species were found present in the area in summer, and the harbour porpoise was the most abundant species with the abundance of at least a few hundred animals (estimated as 175 individuals in the Dzharylgach Gulf, whereas the common dolphins (59 and bottlenose dolphins (31 were present in lesser numbers. Common and bottlenose dolphins showed the clearest patterns of habitat preferences, being restricted respectively to the Dzharylgach and the northern Karkinit Gulf; an unusual trait is the preference of the shallowest habitat by common dolphins. Recorded density of harbour porpoises in the Dzharylgach Gulf is among the highest in the whole Black Sea. Thus, the studied area may be an important summer habitat for cetaceans.
International Nuclear Information System (INIS)
Jeffcoat, David B.; DePrince, A. Eugene
2014-01-01
Propagating the equations of motion (EOM) for the one-electron reduced-density matrix (1-RDM) requires knowledge of the corresponding two-electron RDM (2-RDM). We show that the indeterminacy of this expression can be removed through a constrained optimization that resembles the variational optimization of the ground-state 2-RDM subject to a set of known N-representability conditions. Electronic excitation energies can then be obtained by propagating the EOM for the 1-RDM and following the dipole moment after the system interacts with an oscillating external electric field. For simple systems with well-separated excited states whose symmetry differs from that of the ground state, excitation energies obtained from this method are comparable to those obtained from full configuration interaction computations. Although the optimized 2-RDM satisfies necessary N-representability conditions, the procedure cannot guarantee a unique mapping from the 1-RDM to the 2-RDM. This deficiency is evident in the mean-field-quality description of transitions to states of the same symmetry as the ground state, as well as in the inability of the method to describe Rabi oscillations
Jeffcoat, David B.; DePrince, A. Eugene
2014-12-01
Propagating the equations of motion (EOM) for the one-electron reduced-density matrix (1-RDM) requires knowledge of the corresponding two-electron RDM (2-RDM). We show that the indeterminacy of this expression can be removed through a constrained optimization that resembles the variational optimization of the ground-state 2-RDM subject to a set of known N-representability conditions. Electronic excitation energies can then be obtained by propagating the EOM for the 1-RDM and following the dipole moment after the system interacts with an oscillating external electric field. For simple systems with well-separated excited states whose symmetry differs from that of the ground state, excitation energies obtained from this method are comparable to those obtained from full configuration interaction computations. Although the optimized 2-RDM satisfies necessary N-representability conditions, the procedure cannot guarantee a unique mapping from the 1-RDM to the 2-RDM. This deficiency is evident in the mean-field-quality description of transitions to states of the same symmetry as the ground state, as well as in the inability of the method to describe Rabi oscillations.
Kurashige, Yuki; Yanai, Takeshi
2011-09-07
We present a second-order perturbation theory based on a density matrix renormalization group self-consistent field (DMRG-SCF) reference function. The method reproduces the solution of the complete active space with second-order perturbation theory (CASPT2) when the DMRG reference function is represented by a sufficiently large number of renormalized many-body basis, thereby being named DMRG-CASPT2 method. The DMRG-SCF is able to describe non-dynamical correlation with large active space that is insurmountable to the conventional CASSCF method, while the second-order perturbation theory provides an efficient description of dynamical correlation effects. The capability of our implementation is demonstrated for an application to the potential energy curve of the chromium dimer, which is one of the most demanding multireference systems that require best electronic structure treatment for non-dynamical and dynamical correlation as well as large basis sets. The DMRG-CASPT2/cc-pwCV5Z calculations were performed with a large (3d double-shell) active space consisting of 28 orbitals. Our approach using large-size DMRG reference addressed the problems of why the dissociation energy is largely overestimated by CASPT2 with the small active space consisting of 12 orbitals (3d4s), and also is oversensitive to the choice of the zeroth-order Hamiltonian. © 2011 American Institute of Physics
Nataf, Pierre; Mila, Frédéric
2018-04-01
We develop an efficient method to perform density matrix renormalization group simulations of the SU(N ) Heisenberg chain with open boundary conditions taking full advantage of the SU(N ) symmetry of the problem. This method is an extension of the method previously developed for exact diagonalizations and relies on a systematic use of the basis of standard Young tableaux. Concentrating on the model with the fundamental representation at each site (i.e., one particle per site in the fermionic formulation), we have benchmarked our results for the ground-state energy up to N =8 and up to 420 sites by comparing them with Bethe ansatz results on open chains, for which we have derived and solved the Bethe ansatz equations. The agreement for the ground-state energy is excellent for SU(3) (12 digits). It decreases with N , but it is still satisfactory for N =8 (six digits). Central charges c are also extracted from the entanglement entropy using the Calabrese-Cardy formula and agree with the theoretical values expected from the SU (N) 1 Wess-Zumino-Witten conformal field theories.
Luo, Bingcheng; Wang, Xiaohui; Tian, Enke; Song, Hongzhou; Wang, Hongxian; Li, Longtu
2017-06-14
A novel lead-free (1 - x)CaTiO 3 -xBiScO 3 linear dielectric ceramic with enhanced energy-storage density was fabricated. With the composition of BiScO 3 increasing, the dielectric constant of (1 - x)CaTiO 3 -xBiScO 3 ceramics first increased and then decreased after the composition x > 0.1, while the dielectric loss decreased first and increased. For the composition x = 0.1, the polarization was increased into 12.36 μC/cm 2 , 4.6 times higher than that of the pure CaTiO 3 . The energy density of 0.9CaTiO 3 -0.1BiScO 3 ceramic was 1.55 J/cm 3 with the energy-storage efficiency of 90.4% at the breakdown strength of 270 kV/cm, and the power density was 1.79 MW/cm 3 . Comparison with other lead-free dielectric ceramics confirmed the superior potential of CaTiO 3 -BiScO 3 ceramics for the design of ceramics capacitors for energy-storage applications. First-principles calculations revealed that Sc subsitution of Ti-site induced the atomic displacement of Ti ions in the whole crystal lattice, and lattice expansion was caused by variation of the bond angles and lenghths. Strong hybridization between O 2p and Ti 3d was observed in both valence band and conduction band; the hybridization between O 2p and Sc 3d at high conduction band was found to enlarge the band gap, and the static dielectric tensors were increased, which was the essential for the enhancement of polarization and dielectric properties.
Anderson, D. V.; Koniges, A. E.; Shumaker, D. E.
1988-11-01
Many physical problems require the solution of coupled partial differential equations on three-dimensional domains. When the time scales of interest dictate an implicit discretization of the equations a rather complicated global matrix system needs solution. The exact form of the matrix depends on the choice of spatial grids and on the finite element or finite difference approximations employed. CPDES3 allows each spatial operator to have 7, 15, 19, or 27 point stencils and allows for general couplings between all of the component PDE's and it automatically generates the matrix structures needed to perform the algorithm. The resulting sparse matrix equation is solved by either the preconditioned conjugate gradient (CG) method or by the preconditioned biconjugate gradient (BCG) algorithm. An arbitrary number of component equations are permitted only limited by available memory. In the sub-band representation used, we generate an algorithm that is written compactly in terms of indirect induces which is vectorizable on some of the newer scientific computers.
Energy Technology Data Exchange (ETDEWEB)
Prada-Sanchez, J.M.; Febrero-Bande, M.; Gonzalez-Manteiga, W. [Universidad de Santiago de Compostela, Dept. de Estadistica e Investigacion Operativa, Santiago de Compostela (Spain); Costos-Yanez, T. [Universidad de Vigo, Dept. de Estadistica e Investigacion Operativa, Orense (Spain); Bermudez-Cela, J.L.; Lucas-Dominguez, T. [Laboratorio, Central Termica de As Pontes, La Coruna (Spain)
2000-07-01
Atmospheric SO{sub 2} concentrations at sampling stations near the fossil fuel fired power station at As Pontes (La Coruna, Spain) were predicted using a model for the corresponding time series consisting of a self-explicative term and a linear combination of exogenous variables. In a supplementary simulation study, models of this kind behaved better than the corresponding pure self-explicative or pure linear regression models. (Author)
International Nuclear Information System (INIS)
Prada-Sanchez, J.M.; Febrero-Bande, M.; Gonzalez-Manteiga, W.; Costos-Yanez, T.; Bermudez-Cela, J.L.; Lucas-Dominguez, T.
2000-01-01
Atmospheric SO 2 concentrations at sampling stations near the fossil fuel fired power station at As Pontes (La Coruna, Spain) were predicted using a model for the corresponding time series consisting of a self-explicative term and a linear combination of exogenous variables. In a supplementary simulation study, models of this kind behaved better than the corresponding pure self-explicative or pure linear regression models. (Author)
Energy Technology Data Exchange (ETDEWEB)
Arndt, Aline; Sandrin, Bianca M.; Pezzin, A.P.T., E-mail: anapezzin@yahoo.com.br [Universidade da Regiao de Joinville (UNIVILLE), SC (Brazil); Meier, Marcia M. [Universidade do Estado de Santa Catarina (UESC), Joinville, SC (Brazil). Departamento de Quimica; Balzer, Palova S. [Centro Universitario Unisociesc, Joinville, SC (Brazil). Departamento de Engenharia Mecanica; Tavares, Maria I.B. [Universidade Federal do Rio de Janeiro (UFRJ), Rio de Janeiro, RJ (Brazil). Laboratorio de Solucoes em Ralaxometria
2016-07-01
In this project they were produced and characterized nanocomposite organoclay applied to linear low density polyethylene in order to improve their physicochemical properties. Samples were produced by means of extrusion and injection process, varying proportions of nanoclay (2; 2.5; 3.0 and 3.5%) in LLDPE. Samples nanocomposites were characterized by TGA, DSC and Flammability test (UL-94). The TGA analysis showed that adding nanoclay increased thermal stability, especially for LLDPE / OMMT2,0 sample increased thermal stability at 4.4%. By DSC it was found that samples with nanoclay incorporation did not affect the Tm of LLDPE, though the increase of nanoclay raised the degree of crystallinity of the samples 52.7% in LLDPE / 2.5 OMMT sample. The flammability results show that the sample LLDPE / OMMT 2.0 showed a decrease of 37.77% in the flame propagation velocity. The NMR showed that the samples up LLDPE / 2.5 OM has an exfoliated nanocomposite formation. (author)
Matrix completion by deep matrix factorization.
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.
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 ...
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.
Roemelt, Michael; Krewald, Vera; Pantazis, Dimitrios A
2018-01-09
The accurate description of magnetic level energetics in oligonuclear exchange-coupled transition-metal complexes remains a formidable challenge for quantum chemistry. The density matrix renormalization group (DMRG) brings such systems for the first time easily within reach of multireference wave function methods by enabling the use of unprecedentedly large active spaces. But does this guarantee systematic improvement in predictive ability and, if so, under which conditions? We identify operational parameters in the use of DMRG using as a test system an experimentally characterized mixed-valence bis-μ-oxo/μ-acetato Mn(III,IV) dimer, a model for the oxygen-evolving complex of photosystem II. A complete active space of all metal 3d and bridge 2p orbitals proved to be the smallest meaningful starting point; this is readily accessible with DMRG and greatly improves on the unrealistic metal-only configuration interaction or complete active space self-consistent field (CASSCF) values. Orbital optimization is critical for stabilizing the antiferromagnetic state, while a state-averaged approach over all spin states involved is required to avoid artificial deviations from isotropic behavior that are associated with state-specific calculations. Selective inclusion of localized orbital subspaces enables probing the relative contributions of different ligands and distinct superexchange pathways. Overall, however, full-valence DMRG-CASSCF calculations fall short of providing a quantitative description of the exchange coupling owing to insufficient recovery of dynamic correlation. Quantitatively accurate results can be achieved through a DMRG implementation of second order N-electron valence perturbation theory (NEVPT2) in conjunction with a full-valence metal and ligand active space. Perspectives for future applications of DMRG-CASSCF/NEVPT2 to exchange coupling in oligonuclear clusters are discussed.
Dey, B.; Meyer, C. A.; Bellis, M.; Williams, M.; Adhikari, K. P.; Adikaram, D.; Aghasyan, M.; Amaryan, M. J.; Anderson, M. D.; Anefalos Pereira, S.; Ball, J.; Baltzell, N. A.; Battaglieri, M.; Bedlinskiy, I.; Biselli, A. S.; Bono, J.; Boiarinov, S.; Briscoe, W. J.; Brooks, W. K.; Burkert, V. D.; Carman, D. S.; Celentano, A.; Chandavar, S.; Colaneri, L.; Cole, P. L.; Contalbrigo, M.; Cortes, O.; Crede, V.; D'Angelo, A.; Dashyan, N.; De Vita, R.; De Sanctis, E.; Deur, A.; Djalali, C.; Doughty, D.; Dugger, M.; Dupre, R.; El Alaoui, A.; El Fassi, L.; Elouadrhiri, L.; Fedotov, G.; Fegan, S.; Fleming, J. A.; Garçon, M.; Gevorgyan, N.; Ghandilyan, Y.; Gilfoyle, G. P.; Giovanetti, K. L.; Girod, F. X.; Glazier, D. I.; Goetz, J. T.; Gothe, R. W.; Griffioen, K. A.; Guidal, M.; Hafidi, K.; Hanretty, C.; Harrison, N.; Hattawy, M.; Hicks, K.; Ho, D.; Holtrop, M.; Hyde, C. E.; Ilieva, Y.; Ireland, D. G.; Ishkhanov, B. S.; Jenkins, D.; Jo, H. S.; Joo, K.; Keller, D.; Khandaker, M.; Kim, A.; Kim, W.; Klein, A.; Klein, F. J.; Koirala, S.; Kubarovsky, V.; Kuhn, S. E.; Kuleshov, S. V.; Lenisa, P.; Livingston, K.; Lu, H.; MacGregor, I. J. D.; Markov, N.; Mayer, M.; McCracken, M. E.; McKinnon, B.; Mineeva, T.; Mirazita, M.; Mokeev, V.; Montgomery, R. A.; Moriya, K.; Moutarde, H.; Munevar, E.; Munoz Camacho, C.; Nadel-Turonski, P.; Niccolai, S.; Niculescu, G.; Niculescu, I.; Osipenko, M.; Pappalardo, L. L.; Paremuzyan, R.; Park, K.; Pasyuk, E.; Peng, P.; Phillips, J. J.; Pisano, S.; Pogorelko, O.; Pozdniakov, S.; Price, J. W.; Procureur, S.; Protopopescu, D.; Puckett, A. J. R.; Rimal, D.; Ripani, M.; Ritchie, B. G.; Rizzo, A.; Rossi, P.; Roy, P.; Sabatié, F.; Saini, M. S.; Schott, D.; Schumacher, R. A.; Seder, E.; Senderovich, I.; Sharabian, Y. G.; Simonyan, A.; Smith, E. S.; Sober, D. I.; Sokhan, D.; Stepanyan, S. S.; Stoler, P.; Strakovsky, I. I.; Strauch, S.; Sytnik, V.; Taiuti, M.; Tang, W.; Tkachenko, S.; Ungaro, M.; Vernarsky, B.; Vlassov, A. V.; Voskanyan, H.; Voutier, E.; Walford, N. K.; Watts, D. P.; Zachariou, N.; Zana, L.; Zhang, J.; Zhao, Z. W.; Zonta, I.; CLAS Collaboration
2014-05-01
High-statistics measurements of differential cross sections and spin density matrix elements for the reaction γp →ϕp have been made using the CLAS detector at Jefferson Lab. We cover center-of-mass energies (√s ) from 1.97 to 2.84 GeV, with an extensive coverage in the ϕ production angle. The high statistics of the data sample made it necessary to carefully account for the interplay between the ϕ natural lineshape and effects of the detector resolution, that are found to be comparable in magnitude. We study both the charged- (ϕ →K+K-) and neutral- (ϕ →KS0KL0) KK ¯ decay modes of the ϕ. Further, for the charged mode, we differentiate between the cases where the final K- track is directly detected or its momentum reconstructed as the total missing momentum in the event. The two charged-mode topologies and the neutral-mode have different resolutions and are calibrated against each other. Extensive usage is made of kinematic fitting to improve the reconstructed ϕ mass resolution. Our final results are reported in 10- and mostly 30-MeV-wide √s bins for the charged- and the neutral-modes, respectively. Possible effects from K+Λ* channels with pKK ¯ final states are discussed. These present results constitute the most precise and extensive ϕ photoproduction measurements to date and in conjunction with the ω photoproduction results recently published by CLAS, will greatly improve our understanding of low energy vector meson photoproduction.
International Nuclear Information System (INIS)
Andrello, Avacir Casanova; Albuquerque, Sergio
2011-01-01
Full text: When a component for protecting against ionizing radiation is designed, the main aim to be accomplished is to attenuate radiations to acceptable values, within tolerable limits. Several materials and arrangements can be utilized as protection, among which we can name concrete, steel, lead plates and mortars. Where low-energy radiations (some dozens of keVs) are involved, the main interaction between radiation and the material is the photoelectric effect, whose radiation absorption depends on the photon and specific atomic number of the absorbent. High-density concretes are made by mixing several materials, and the granulometric mixture and proportion of these will determine the physical and chemical features of the product. When the aim is to develop a concrete trace to be utilized as a protection against gamma and X-ray ionizing radiations in low energies, not only aspects of the structural behavior of the component or material must be evaluated, but also the behavior of the composing materials in face of radiation flow must be studied and known in order to develop a concrete with proper performance and that can meet application requirements; among such requirements we can mention the homogeneity of the applied concrete, which directly affects the effective linear attenuation rate of the component and can assure a good performance in face of demands. In this work, our aim was to evaluate what influence the particle size of the aggregates used for producing of assayed concretes has on the variation of the linear attenuation coefficient at different points of the same sample, results which can be used to obtain the inhomogeneity rate of each case of the analyzed concretes. The concrete samples were prepared with small thicknesses, ten millimeters (10 mm) and to perform the assays, a source of Americium-241 was used to transmit gamma-rays in order to determine the variation that existed in the linear attenuation coefficient of each sample. The following
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
Directory of Open Access Journals (Sweden)
Jong Won Kim
2017-01-01
Full Text Available Polyethylene is one of the most commonly used polymer materials. Even though linear low density polyethylene (LLDPE has better mechanical properties than other kinds of polyethylene, it is not used as a textile material because of its plastic behavior that is easy to break at the die during melt spinning. In this study, LLDPE fibers were successfully produced with a new approach using a dry-jet wet spinning and a heat drawing process. The fibers were filled with carbon nanotubes (CNTs to improve the strength and reduce plastic deformation. The crystallinity, degree of orientation, mechanical properties (strength to yield, strength to break, elongation at break, and initial modulus, electrical conductivity, and thermal properties of LLDPE fibers were studied. The results show that the addition of CNTs improved the tensile strength and the degree of crystallinity. The heat drawing process resulted in a significant increase in the tensile strength and the orientation of the CNTs and polymer chains. In addition, this study demonstrates that the heat drawing process effectively decreases the plastic deformation of LLDPE.
Energy Technology Data Exchange (ETDEWEB)
Xie, Jiazhuo; Zhang, Kun; Zhao, Qinghua [College of Chemistry and Material Science, Shandong Agricultural University, 61 Daizong Street, Tai' an 271018 (China); Wang, Qingguo, E-mail: wqgyyy@126.com [College of Food Science and Engineering, Shandong Agricultural University, 61 Daizong Street, Tai' an 271018 (China); Xu, Jing, E-mail: jiaxu@sdau.edu.cn [College of Chemistry and Material Science, Shandong Agricultural University, 61 Daizong Street, Tai' an 271018 (China)
2016-11-15
Novel LDH intercalated with organic aliphatic long-chain anion was large-scale synthesized innovatively by high-energy ball milling in one pot. The linear low density polyethylene (LLDPE)/layered double hydroxides (LDH) composite films with enhanced heat retention, thermal, mechanical, optical and water vapor barrier properties were fabricated by melt blending and blowing process. FT IR, XRD, SEM results show that LDH particles were dispersed uniformly in the LLDPE composite films. Particularly, LLDPE composite film with 1% LDH exhibited the optimal performance among all the composite films with a 60.36% enhancement in the water vapor barrier property and a 45.73 °C increase in the temperature of maximum mass loss rate compared with pure LLDPE film. Furthermore, the improved infrared absorbance (1180–914 cm{sup −1}) of LLDPE/LDH films revealed the significant enhancement of heat retention. Therefore, this study prompts the application of LLDPE/LDH films as agricultural films with superior heat retention. - Graphical abstract: The fabrication process of LLDPE/LDH composite films. - Highlights: • LDH with basal spacing of 4.07 nm was synthesized by high-energy ball milling. • LLDPE composite films with homogeneous LDH dispersion were fabricated. • The properties of LLDPE/LDH composite films were improved. • LLDPE/LDH composite films show superior heat retention property.
International Nuclear Information System (INIS)
Xie, Jiazhuo; Zhang, Kun; Zhao, Qinghua; Wang, Qingguo; Xu, Jing
2016-01-01
Novel LDH intercalated with organic aliphatic long-chain anion was large-scale synthesized innovatively by high-energy ball milling in one pot. The linear low density polyethylene (LLDPE)/layered double hydroxides (LDH) composite films with enhanced heat retention, thermal, mechanical, optical and water vapor barrier properties were fabricated by melt blending and blowing process. FT IR, XRD, SEM results show that LDH particles were dispersed uniformly in the LLDPE composite films. Particularly, LLDPE composite film with 1% LDH exhibited the optimal performance among all the composite films with a 60.36% enhancement in the water vapor barrier property and a 45.73 °C increase in the temperature of maximum mass loss rate compared with pure LLDPE film. Furthermore, the improved infrared absorbance (1180–914 cm −1 ) of LLDPE/LDH films revealed the significant enhancement of heat retention. Therefore, this study prompts the application of LLDPE/LDH films as agricultural films with superior heat retention. - Graphical abstract: The fabrication process of LLDPE/LDH composite films. - Highlights: • LDH with basal spacing of 4.07 nm was synthesized by high-energy ball milling. • LLDPE composite films with homogeneous LDH dispersion were fabricated. • The properties of LLDPE/LDH composite films were improved. • LLDPE/LDH composite films show superior heat retention property.
International Nuclear Information System (INIS)
Holzwarth, N.A.; Matthews, G.E.; Dunning, R.B.; Tackett, A.R.; Zeng, Y.
1997-01-01
The projector augmented-wave (PAW) method was developed by Bloechl as a method to accurately and efficiently calculate the electronic structure of materials within the framework of density-functional theory. It contains the numerical advantages of pseudopotential calculations while retaining the physics of all-electron calculations, including the correct nodal behavior of the valence-electron wave functions and the ability to include upper core states in addition to valence states in the self-consistent iterations. It uses many of the same ideas developed by Vanderbilt in his open-quotes soft pseudopotentialclose quotes formalism and in earlier work by Bloechl in his open-quotes generalized separable potentials,close quotes and has been successfully demonstrated for several interesting materials. We have developed a version of the PAW formalism for general use in structural and dynamical studies of materials. In the present paper, we investigate the accuracy of this implementation in comparison with corresponding results obtained using pseudopotential and linearized augmented-plane-wave (LAPW) codes. We present results of calculations for the cohesive energy, equilibrium lattice constant, and bulk modulus for several representative covalent, ionic, and metallic materials including diamond, silicon, SiC, CaF 2 , fcc Ca, and bcc V. With the exception of CaF 2 , for which core-electron polarization effects are important, the structural properties of these materials are represented equally well by the PAW, LAPW, and pseudopotential formalisms. copyright 1997 The American Physical Society
Sankhe, Shilpa Y; Hirt, Douglas E
2003-01-01
The diffusion of additives in thick (approximately 500 microns) single layer and multilayer films has been characterized using FT-IR microspectroscopy. The objective of this research was to investigate additive migration and concentration profiles in coextruded multilayer films of industrially relevant thicknesses. In particular, the investigation focused on the migration of an erucamide slip agent in 50-micron-thick coextruded bilayer films of linear low-density polyethylene (LLDPE) and a polyolefin plastomer (POP). Erucamide concentration profiles were successfully mapped using synchrotron-based FT-IR microspectroscopy. The synchrotron radiation helped to achieve a higher spatial resolution for the thin films. Meticulous sample preparation was needed to map the thin film samples. Results with FT-IR microspectroscopy showed that the additive-concentration profiles were relatively uniform across the multilayer-film thickness irrespective of the intended initial additive distribution. For example, a bilayer planned for 1 wt % erucamide in an LLDPE layer and no erucamide in a POP layer showed significant additive migration into the POP layer at the extrusion rates used. FT-IR microspectroscopy results also showed that more erucamide migrated to the surface of a POP layer than an LLDPE layer. Attenuated total reflectance (ATR) FT-IR spectroscopy was used to confirm the time-dependent increase of erucamide surface concentration and that the increase was more pronounced at the surface of the POP layers.
Bhatia, Rajendra
1997-01-01
A good part of matrix theory is functional analytic in spirit. This statement can be turned around. There are many problems in operator theory, where most of the complexities and subtleties are present in the finite-dimensional case. My purpose in writing this book is to present a systematic treatment of methods that are useful in the study of such problems. This book is intended for use as a text for upper division and gradu ate courses. Courses based on parts of the material have been given by me at the Indian Statistical Institute and at the University of Toronto (in collaboration with Chandler Davis). The book should also be useful as a reference for research workers in linear algebra, operator theory, mathe matical physics and numerical analysis. A possible subtitle of this book could be Matrix Inequalities. A reader who works through the book should expect to become proficient in the art of deriving such inequalities. Other authors have compared this art to that of cutting diamonds. One first has to...
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).
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.
PADYŠÁKOVÁ, Eliška
2007-01-01
This thesis is made up of two studies dealing with predation of waterfowl nests. in the first study, we determined wheather removal of introduced predator Mustela vison affected nest survival of simulated duck nests in linear habitat. In the second study, we tested two hypothesis: 1)predation depends on density of waterfowl nests, 2)mammals are main predators in forest habitat and birds mainly depredate nests deployed in open land.
Polarized atomic orbitals for linear scaling methods
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.
Low-memory iterative density fitting.
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.
Matrix groups for undergraduates
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.
Directory of Open Access Journals (Sweden)
Geoff Recktenwald
2013-04-01
Full Text Available Zirconium dioxide has received particular attention as a fuel matrix because of its ability to form a solid solution with transuranic elements, natural radiation stability and desirable mechanical properties. However, zirconium dioxide has a lower coefficient of thermal conductivity than uranium dioxide and this presents an obstacle to the deployment of these fuels in commercial reactors. Here we show that axial doping of a zirconium dioxide based fuel with erbium reduces power peaking and fuel temperature. Full core simulations of a modified AP1000 core were done using MCNPX 2.7.0. The inert matrix fuel contained 15 w/o transuranics at its beginning of life and constituted 28% of the assemblies in the core. Axial doping reduced power peaking at startup by more than ~23% in the axial direction and reduced the peak to average power within the core from 1.80 to 1.44. The core was able to remain critical between refueling while running at a simulated 2000 MWth on an 18 month refueling cycle. The results show that the reactor would maintain negative core average reactivity and void coefficients during operation. This type of fuel cycle would reduce the overall production of transuranics in a pressurized water reactor by 86%.
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...
Modular Matrix Multiplication on a Linear Array.
1983-11-01
is fl(n2). 2 Case e Irl __ (see Figure 5.2) 2 2 ,1 Y, " X2v- ’ Y2 -. x= -- ~ Y4 "i; Yin Figure 5Ŗ At t--xi, either all Gk, such that IkEA , have n...nat and Image Proceuing, IEEE Transactions on Computers, Vol. C-31, No. 10 22 (October, 1982), pp. IO0oo09. [41 H.T. Kung, Let’s Design Algorithms for...VLSI Systems, Proc. Caltech Conf. on Very Large Scale Integration: Architecture, Design , Fabrication (January, 1979), pp. 65. 90. 151 H.T. Kung, and
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
International Nuclear Information System (INIS)
Seifert, N.; Gibson, N.D.; Risley, J.S.
1995-01-01
In continuation of our previous work, charge transfer processes occurring in protons on rare-gas-atom collisions have been investigated. Diagonal and real off-diagonal coherence elements of the density matrix for H(n=3) atoms produced in 20--100-keV electron-capture collisions with Kr atoms are experimentally determined by analyzing the Balmer-α light from the decay of H atoms from the (n=3) state to the (n=2) state. The intensity and polarization of the emitted light are measured as functions of an axially symmetric electric field in the collision region. These data are fitted to a numerical model of the H atom in an electric field in order to extract density-matrix elements. The results are compared to previous studies of H + on He and Ar. The collisionally produced dipole moment of the H(n=3) atom decreases for increasing atomic number of the rare-gas target atoms, which indicates that the final phase of the collision process is not essential for the formation of the dipole moment. This physical picture is further supported by our alignment data. Absolute cross sections for charge transfer to the 3s, 3p, and 3d levels are presented as well