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Sample records for density matrix approach

  1. A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach

    NASA Astrophysics Data System (ADS)

    Roos, Björn O.; Taylor, Peter R.; Si≐gbahn, Per E. M.

    1980-05-01

    A density matrix formulation of the super-CI MCSCF method is presented. The MC expansion is assumed to be complete in an active subset of the orbital space, and the corresponding CI secular problem is solved by a direct scheme using the unitary group approach. With a density matrix formulation the orbital optimization step becomes independent of the size of the CI expansion. It is possible to formulate the super-CI in terms of density matrices defined only in the small active subspace; the doubly occupied orbitals (the inactive subspace) do not enter. Further, in the unitary group formalism it is straightforward and simple to obtain the necessary density matrices from the symbolic formula list. It then becomes possible to treat very long MC expansions, the largest so far comprising 726 configurations. The method is demonstrated in a calculation of the potential curves for the three lowest states ( 1Σ +g, 3Σ +u and 3Π g) of the N 2 molecule, using a medium-sized gaussian basis set. Seven active orbitals were used yielding the following results: De: 8.76 (9.90), 2.43 (3.68) and 3.39 (4.90) eV; re: 1.108 (1.098), 1.309 (1.287) and 1.230 (1.213) Å; ω e: 2333 (2359), 1385 (1461) and 1680 (1733) cm -1, for the three states (experimental values within parentheses). The results of these calculations indicate that it is important to consider not only the dissociation limit but also the united atom limit in partitioning the occupied orbital space into an active and an inactive part.

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

    NASA Astrophysics Data System (ADS)

    Chen, Son-Hsien

    2016-05-01

    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.

  3. Coupled-Channels Density-Matrix Approach to Low-Energy Nuclear Reaction Dynamics

    SciTech Connect

    Diaz-Torres, Alexis

    2011-10-28

    Atomic nuclei are complex, quantum many-body systems whose structure manifests itself through intrinsic quantum states associated with different excitation modes or degrees of freedom. Collective modes (vibration and/or rotation) dominate at low energy (near the ground-state). The associated states are usually employed, within a truncated model space, as a basis in (coherent) coupled channels approaches to low-energy reaction dynamics. However, excluded states can be essential, and their effects on the open (nuclear) system dynamics are usually treated through complex potentials. Is this a complete description of open system dynamics? Does it include effects of quantum decoherence? Can decoherence be manifested in reaction observables? In this contribution, I discuss these issues and the main ideas of a coupled-channels density-matrix approach that makes it possible to quantify the role and importance of quantum decoherence in low-energy nuclear reaction dynamics. Topical applications, which refer to understanding the astrophysically important collision {sup 12}C+{sup 12}C and achieving a unified quantum dynamical description of relevant reaction processes of weakly-bound nuclei, are highlighted.

  4. Reconstructive approaches to one- and two-electron density matrix theory

    NASA Astrophysics Data System (ADS)

    Herbert, John Michael

    Novel computational methods for electronic structure theory are explored, in which the fundamental variable is either the one- or the two-electron reduced density matrix (1- or 2-RDM), rather than the electronic wavefunction. A unifying theme among these methods is density matrix reconstruction, that is, decoupling approximations that express higher-order density matrices as functionals of lower-order ones. On the 2-RDM side, a connected (extensive) version of the Contracted Schrodinger Equation (CSE) is developed, in which the basic unknowns are the RDM cumulants through order four. Reconstruction functionals that neglect the 3- and 4-RDM cumulants are examined and revealed to be significantly less accurate than suggested by previous minimal-basis results. Exact 3-RDM cumulants for some four-electron systems are calculated and found to be comparable in importance to unconnected products of lower-order cumulants. Decoupling approximations for the 3- and 4-RDM cumulants are developed based upon a renormalized, diagrammatic perturbation theory for the three- and four-particle Green's functions, in which the effective, pairwise interaction is extracted from the two-particle cumulant. Diagram rules suitable for both the time-dependent and time-independent versions of this perturbation theory are derived. Reconstructive approaches to natural orbital (1-RDM) functional theory are also examined, wherein the 2-RDM is parametrized in terms of the natural orbitals and their (generally fractional) occupancies. It is demonstrated, at the theorem level, that proposed "corrected Hartree" and "corrected Hartree-Fock" natural orbital functionals necessarily violate positivity of the 2-RDM, which is closely related to their failure to respect antisymmetry. Calculations demonstrate that negative eigenvalues of the 2-RDM are associated with a large, stabilizing (but ultimately spurious) contribution to the energy. Nevertheless, a partially self-interaction-corrected version of the

  5. Quantum confined stark effect in wide parabolic quantum wells: real density matrix approach

    NASA Astrophysics Data System (ADS)

    Zielińska-Raczyńska, Sylwia; Czajkowski, Gerard; Ziemkiewicz, David

    2015-12-01

    We show how to compute the optical functions of wide parabolic quantum wells (WPQWs) exposed to uniform electric F applied in the growth direction, in the excitonic energy region. The effect of the coherence between the electron-hole pair and the electromagnetic field of the propagating wave including the electron-hole screened Coulomb potential is adopted, and the valence band structure is taken into account in the cylindrical approximation. The role of the interaction potential and of the applied electric field, which mix the energy states according to different quantum numbers and create symmetry forbidden transitions, is stressed. We use the real density matrix approach (RDMA) and an effective e-h potential, which enable to derive analytical expressions for the WPQWs electrooptical functions. Choosing the susceptibility, we performed numerical calculations appropriate to a GaAs/GaAlAs WPQWs. We have obtained a red shift of the absorption maxima (quantum confined Stark effect), asymmetric upon the change of the direction of the applied field ( F → - F), parabolic for the ground state and strongly dependent on the confinement parameters (the QWs sizes), changes in the oscillator strengths, and new peaks related to the states with different parity for electron and hole.

  6. Transfer Matrix Approach to 1d Random Band Matrices: Density of States

    NASA Astrophysics Data System (ADS)

    Shcherbina, Mariya; Shcherbina, Tatyana

    2016-08-01

    We study the special case of n× n 1D Gaussian Hermitian random band matrices, when the covariance of the elements is determined by the matrix J=(-W^2triangle +1)^{-1} . Assuming that n≥ CW log W≫ 1 , we prove that the averaged density of states coincides with the Wigner semicircle law up to the correction of order W^{-1}.

  7. Implementing the density matrix embedding theory with the hierarchical mean-field approach

    NASA Astrophysics Data System (ADS)

    Qin, Jingbo; Jie, Quanlin; Fan, Zhuo

    2016-07-01

    We show an implementation of density matrix embedding theory (DMET) for the spin lattice of infinite size. It is indeed a special form of hierarchical mean-field (HMF) theory. In the method, we divide the lattice into a small part and a large part. View the small part as an impurity, embedding in the large part, which is viewed as the environment. We deal the impurity with a high accuracy method. But treat the environment with a low-level method: the states of the environment nearby the impurity are expressed by a set of multiple block product states, while the distant parts are treated by mean-field consideration. Our method allows for the computation of the ground state of the infinite two-dimensional quantum spin systems. In the text, we take the frustrated Heisenberg model as an example to test our method. The ground state energy we calculated can reach a high accuracy. We also calculate the magnetization, and the fidelity to study the quantum phase transitions.

  8. Canonical density matrix perturbation theory.

    PubMed

    Niklasson, Anders M N; Cawkwell, M J; Rubensson, Emanuel H; Rudberg, Elias

    2015-12-01

    Density matrix perturbation theory [Niklasson and Challacombe, Phys. Rev. Lett. 92, 193001 (2004)] is generalized to canonical (NVT) free-energy ensembles in tight-binding, Hartree-Fock, or Kohn-Sham density-functional theory. The canonical density matrix perturbation theory can be used to calculate temperature-dependent response properties from the coupled perturbed self-consistent field equations as in density-functional perturbation theory. The method is well suited to take advantage of sparse matrix algebra to achieve linear scaling complexity in the computational cost as a function of system size for sufficiently large nonmetallic materials and metals at high temperatures. PMID:26764847

  9. Polarization observables in the longitudinal basis for pseudo-scalar meson photoproduction using a density matrix approach

    SciTech Connect

    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.

  10. A time convolution less density matrix approach to the nonlinear optical response of a coupled system-bath complex

    SciTech Connect

    Richter, Marten Knorr, Andreas

    2010-04-15

    Time convolution less density matrix theory (TCL) is a powerful and well established tool to investigate strong system-bath coupling for linear optical spectra. We show that TCL equations can be generalised to the nonlinear optical response up to a chosen order in the optical field. This goal is achieved via an time convolution less perturbation scheme for the reduced density matrices of the electronic system. In our approach, the most important results are the inclusion of a electron-phonon coupling non-diagonal in the electronic states and memory effects of the bath: First, the considered model system is introduced. Second, the time evolution of the statistical operator is expanded with respect to the external optical field. This expansion is the starting point to explain how a TCL theory can treat the response up to in a certain order in the external field. Third, new TCL equations, including bath memory effects, are derived and the problem of information loss in the reduced density matrix is analysed. For this purpose, new dimensions are added to the reduced statistical operator to compensate lack of information in comparison with the full statistical operator. The theory is benchmarked with a two level system and applied to a three level system including non-diagonal phonon coupling. In our analysis of pump-probe experiments, the bath memory is influenced by the system state occupied between pump and probe pulse. In particular, the memory of the bath influences the dephasing process of electronic coherences developing during the time interval between pump and probe pulses.

  11. Variational reduced-density-matrix calculations on radicals: An alternative approach to open-shell ab initio quantum chemistry

    SciTech Connect

    Hammond, Jeff R.; Mazziotti, David A.

    2006-01-15

    An alternative approach to open-shell molecular calculations using the variational two-electron reduced-density-matrix (2-RDM) theory [Mazziotti, Phys. Rev. Lett. 93, 213001 (2004)] is presented. The energy and 2-RDM of the open-shell molecule (or radical) are computed from the limit of dissociating one or more hydrogen atoms from a molecule in a singlet state. Because the ground-state energy of an 'infinitely' separated hydrogen atom in a given finite basis is known, we can determine the energy of the radical by subtracting the energy of one or more hydrogen atoms from the energy of the total dissociated system. The 2-RDM is constrained to have singlet symmetry in all calculations. Two sets of N-representability conditions are employed: (i) two-positivity conditions, and (ii) two-positivity conditions plus the T{sub 2} condition, which is a subset of the three-positivity conditions. Optimization of the energy with respect to the 2-RDM is performed with a first-order algorithm for solving the semidefinite program within the variational 2-RDM method. We present calculations of several radicals near equilibrium as well as the dissociation curves of the diatomic radicals CH and OH.

  12. On solving for the density matrix

    NASA Astrophysics Data System (ADS)

    Cummings, F. W.

    1985-11-01

    A “generating matrix” formalism is presented which is useful in the solution of a class of time-dependent quantum density matrix problems. Three examples of its use are sketched, giving a unified approach to the solution of the problem of the spontaneous emission of electromagnetic radiation from a single atom in various environments.

  13. Obtaining Highly Excited Eigenstates of Many-Body Localized Hamiltonians by the Density Matrix Renormalization Group Approach

    NASA Astrophysics Data System (ADS)

    Khemani, Vedika; Pollmann, Frank; Sondhi, S. L.

    2016-06-01

    The eigenstates of many-body localized (MBL) Hamiltonians exhibit low entanglement. We adapt the highly successful density-matrix renormalization group method, which is usually used to find modestly entangled ground states of local Hamiltonians, to find individual highly excited eigenstates of MBL Hamiltonians. The adaptation builds on the distinctive spatial structure of such eigenstates. We benchmark our method against the well-studied random field Heisenberg model in one dimension. At moderate to large disorder, the method successfully obtains excited eigenstates with high accuracy, thereby enabling a study of MBL systems at much larger system sizes than those accessible to exact-diagonalization methods.

  14. The density matrix functional approach to electron correlation: dynamic and nondynamic correlation along the full dissociation coordinate.

    PubMed

    Mentel, Ł M; van Meer, R; Gritsenko, O V; Baerends, E J

    2014-06-01

    For chemistry an accurate description of bond weakening and breaking is vital. The great advantage of density matrix functionals, as opposed to density functionals, is their ability to describe such processes since they naturally cover both nondynamical and dynamical correlation. This is obvious in the Löwdin-Shull functional, the exact natural orbital functional for two-electron systems. We present in this paper extensions of this functional for the breaking of a single electron pair bond in N-electron molecules, using LiH, BeH(+), and Li2 molecules as prototypes. Attention is given to the proper formulation of the functional in terms of not just J and K integrals but also the two-electron L integrals (K integrals with a different distribution of the complex conjugation of the orbitals), which is crucial for the calculation of response functions. Accurate energy curves are obtained with extended Löwdin-Shull functionals along the complete dissociation coordinate using full CI calculations as benchmark. PMID:24907988

  15. The density matrix functional approach to electron correlation: Dynamic and nondynamic correlation along the full dissociation coordinate

    NASA Astrophysics Data System (ADS)

    Mentel, Ł. M.; van Meer, R.; Gritsenko, O. V.; Baerends, E. J.

    2014-06-01

    For chemistry an accurate description of bond weakening and breaking is vital. The great advantage of density matrix functionals, as opposed to density functionals, is their ability to describe such processes since they naturally cover both nondynamical and dynamical correlation. This is obvious in the Löwdin-Shull functional, the exact natural orbital functional for two-electron systems. We present in this paper extensions of this functional for the breaking of a single electron pair bond in N-electron molecules, using LiH, BeH+, and Li2 molecules as prototypes. Attention is given to the proper formulation of the functional in terms of not just J and K integrals but also the two-electron L integrals (K integrals with a different distribution of the complex conjugation of the orbitals), which is crucial for the calculation of response functions. Accurate energy curves are obtained with extended Löwdin-Shull functionals along the complete dissociation coordinate using full CI calculations as benchmark.

  16. The density matrix functional approach to electron correlation: Dynamic and nondynamic correlation along the full dissociation coordinate

    SciTech Connect

    Mentel, Ł. M.; Meer, R. van; Gritsenko, O. V.; Baerends, E. J.

    2014-06-07

    For chemistry an accurate description of bond weakening and breaking is vital. The great advantage of density matrix functionals, as opposed to density functionals, is their ability to describe such processes since they naturally cover both nondynamical and dynamical correlation. This is obvious in the Löwdin-Shull functional, the exact natural orbital functional for two-electron systems. We present in this paper extensions of this functional for the breaking of a single electron pair bond in N-electron molecules, using LiH, BeH{sup +}, and Li{sub 2} molecules as prototypes. Attention is given to the proper formulation of the functional in terms of not just J and K integrals but also the two-electron L integrals (K integrals with a different distribution of the complex conjugation of the orbitals), which is crucial for the calculation of response functions. Accurate energy curves are obtained with extended Löwdin-Shull functionals along the complete dissociation coordinate using full CI calculations as benchmark.

  17. Theory of open quantum systems with bath of electrons and phonons and spins: Many-dissipaton density matrixes approach

    SciTech Connect

    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.

  18. Adiabatic approximation for the density matrix

    NASA Astrophysics Data System (ADS)

    Band, Yehuda B.

    1992-05-01

    An adiabatic approximation for the Liouville density-matrix equation which includes decay terms is developed. The adiabatic approximation employs the eigenvectors of the non-normal Liouville operator. The approximation is valid when there exists a complete set of eigenvectors of the non-normal Liouville operator (i.e., the eigenvectors span the density-matrix space), the time rate of change of the Liouville operator is small, and an auxiliary matrix is nonsingular. Numerical examples are presented involving efficient population transfer in a molecule by stimulated Raman scattering, with the intermediate level of the molecule decaying on a time scale that is fast compared with the pulse durations of the pump and Stokes fields. The adiabatic density-matrix approximation can be simply used to determine the density matrix for atomic or molecular systems interacting with cw electromagnetic fields when spontaneous emission or other decay mechanisms prevail.

  19. Rigorous investigation of the reduced density matrix for the ideal Bose gas in harmonic traps by a loop-gas-like approach

    SciTech Connect

    Beau, Mathieu; Savoie, Baptiste

    2014-05-15

    In this paper, we rigorously investigate the reduced density matrix (RDM) associated to the ideal Bose gas in harmonic traps. We present a method based on a sum-decomposition of the RDM allowing to treat not only the isotropic trap, but also general anisotropic traps. When focusing on the isotropic trap, the method is analogous to the loop-gas approach developed by Mullin [“The loop-gas approach to Bose-Einstein condensation for trapped particles,” Am. J. Phys. 68(2), 120 (2000)]. Turning to the case of anisotropic traps, we examine the RDM for some anisotropic trap models corresponding to some quasi-1D and quasi-2D regimes. For such models, we bring out an additional contribution in the local density of particles which arises from the mesoscopic loops. The close connection with the occurrence of generalized-Bose-Einstein condensation is discussed. Our loop-gas-like approach provides relevant information which can help guide numerical investigations on highly anisotropic systems based on the Path Integral Monte Carlo method.

  20. Polarizable Embedding Density Matrix Renormalization Group.

    PubMed

    Hedegård, Erik D; Reiher, Markus

    2016-09-13

    The polarizable embedding (PE) approach is a flexible embedding model where a preselected region out of a larger system is described quantum mechanically, while the interaction with the surrounding environment is modeled through an effective operator. This effective operator represents the environment by atom-centered multipoles and polarizabilities derived from quantum mechanical calculations on (fragments of) the environment. Thereby, the polarization of the environment is explicitly accounted for. Here, we present the coupling of the PE approach with the density matrix renormalization group (DMRG). This PE-DMRG method is particularly suitable for embedded subsystems that feature a dense manifold of frontier orbitals which requires large active spaces. Recovering such static electron-correlation effects in multiconfigurational electronic structure problems, while accounting for both electrostatics and polarization of a surrounding environment, allows us to describe strongly correlated electronic structures in complex molecular environments. We investigate various embedding potentials for the well-studied first excited state of water with active spaces that correspond to a full configuration-interaction treatment. Moreover, we study the environment effect on the first excited state of a retinylidene Schiff base within a channelrhodopsin protein. For this system, we also investigate the effect of dynamical correlation included through short-range density functional theory. PMID:27537835

  1. Interaction picture density matrix quantum Monte Carlo

    SciTech Connect

    Malone, Fionn D. Lee, D. K. K.; Foulkes, W. M. C.; Blunt, N. S.; Shepherd, James J.; Spencer, J. S.

    2015-07-28

    The recently developed density matrix quantum Monte Carlo (DMQMC) algorithm stochastically samples the N-body thermal density matrix and hence provides access to exact properties of many-particle quantum systems at arbitrary temperatures. We demonstrate that moving to the interaction picture provides substantial benefits when applying DMQMC to interacting fermions. In this first study, we focus on a system of much recent interest: the uniform electron gas in the warm dense regime. The basis set incompleteness error at finite temperature is investigated and extrapolated via a simple Monte Carlo sampling procedure. Finally, we provide benchmark calculations for a four-electron system, comparing our results to previous work where possible.

  2. The influence of ultrafast laser pulses on electron transfer in molecular wires studied by a non-Markovian density-matrix approach.

    PubMed

    Welack, Sven; Schreiber, Michael; Kleinekathöfer, Ulrich

    2006-01-28

    New features of molecular wires can be observed when they are irradiated by laser fields. These effects can be achieved by periodically oscillating fields but also by short laser pulses. The theoretical foundation used for these investigations is a density-matrix formalism where the full system is partitioned into a relevant part and a thermal fermionic bath. The derivation of a quantum master equation, either based on a time-convolutionless or time-convolution projection-operator approach, incorporates the interaction with time-dependent laser fields nonperturbatively and is valid at low temperatures for weak system-bath coupling. From the population dynamics the electrical current through the molecular wire is determined. This theory including further extensions is used for the determination of electron transport through molecular wires. As examples, we show computations of coherent destruction of tunneling in asymmetric periodically driven quantum systems, alternating currents and the suppression of the directed current by using a short laser pulse. PMID:16460205

  3. Interaction picture density matrix quantum Monte Carlo.

    PubMed

    Malone, Fionn D; Blunt, N S; Shepherd, James J; Lee, D K K; Spencer, J S; Foulkes, W M C

    2015-07-28

    The recently developed density matrix quantum Monte Carlo (DMQMC) algorithm stochastically samples the N-body thermal density matrix and hence provides access to exact properties of many-particle quantum systems at arbitrary temperatures. We demonstrate that moving to the interaction picture provides substantial benefits when applying DMQMC to interacting fermions. In this first study, we focus on a system of much recent interest: the uniform electron gas in the warm dense regime. The basis set incompleteness error at finite temperature is investigated and extrapolated via a simple Monte Carlo sampling procedure. Finally, we provide benchmark calculations for a four-electron system, comparing our results to previous work where possible. PMID:26233116

  4. Measuring Entanglement Spectrum via Density Matrix Exponentiation

    NASA Astrophysics Data System (ADS)

    Zhu, Guanyu; Seif, Alireza; Pichler, Hannes; Zoller, Peter; Hafezi, Mohammad

    Entanglement spectrum (ES), the eigenvalues of the reduced density matrix of a subsystem, serves as a powerful theoretical tool to study many-body systems. For example, the gap and degeneracies of the entanglement spectrum have been used to identify various topological phases. However, the usefulness of such a concept in real experiments has been debated, since it is believed that obtaining the ES requires full state tomography, at a cost which exponentially grows with the systems size. Inspired by a recent density matrix exponentiation technique, we propose a scheme to measure ES by evolving the system with a Hamiltonian that is the subsystem's own reduced density matrix. Such a time evolution can be induced by an ancilla photon that is coupled to multiple qubits at the same time. The phase associated with the time evolution can be detected and converted into ES through either a digital or an analogue scheme. The digital scheme involves a modified quantum phase estimation algorithm based on random time evolution, while the analogue scheme is in the spirit of Ramsey interferometry. Both schemes are not limited by the size of the system, and are especially sensitive to the gap and degeneracies. We also discuss the implementation in cavity/circuit-QED and ion trap systems.

  5. Transition matrices and orbitals from reduced density matrix theory

    SciTech Connect

    Etienne, Thibaud

    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.

  6. Effective potential in density matrix functional theory.

    PubMed

    Nagy, A; Amovilli, C

    2004-10-01

    In the previous paper it was shown that in the ground state the diagonal of the spin independent second-order density matrix n can be determined by solving a single auxiliary equation of a two-particle problem. Thus the problem of an arbitrary system with even electrons can be reduced to a two-particle problem. The effective potential of the two-particle equation contains a term v(p) of completely kinetic origin. Virial theorem and hierarchy of equations are derived for v(p) and simple approximations are proposed. A relationship between the effective potential u(p) of the shape function equation and the potential v(p) is established. PMID:15473719

  7. Localized density matrix minimization and linear-scaling algorithms

    NASA Astrophysics Data System (ADS)

    Lai, Rongjie; Lu, Jianfeng

    2016-06-01

    We propose a convex variational approach to compute localized density matrices for both zero temperature and finite temperature cases, by adding an entry-wise ℓ1 regularization to the free energy of the quantum system. Based on the fact that the density matrix decays exponentially away from the diagonal for insulating systems or systems at finite temperature, the proposed ℓ1 regularized variational method provides an effective way to approximate the original quantum system. We provide theoretical analysis of the approximation behavior and also design convergence guaranteed numerical algorithms based on Bregman iteration. More importantly, the ℓ1 regularized system naturally leads to localized density matrices with banded structure, which enables us to develop approximating algorithms to find the localized density matrices with computation cost linearly dependent on the problem size.

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

    NASA Astrophysics Data System (ADS)

    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.

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

    PubMed

    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. PMID:27394094

  10. Matrix model approach to cosmology

    NASA Astrophysics Data System (ADS)

    Chaney, A.; Lu, Lei; Stern, A.

    2016-03-01

    We perform a systematic search for rotationally invariant cosmological solutions to toy matrix models. These models correspond to the bosonic sector of Lorentzian Ishibashi, Kawai, Kitazawa and Tsuchiya (IKKT)-type matrix models in dimensions d less than ten, specifically d =3 and d =5 . After taking a continuum (or commutative) limit they yield d -1 dimensional Poisson manifolds. The manifolds have a Lorentzian induced metric which can be associated with closed, open, or static space-times. For d =3 , we obtain recursion relations from which it is possible to generate rotationally invariant matrix solutions which yield open universes in the continuum limit. Specific examples of matrix solutions have also been found which are associated with closed and static two-dimensional space-times in the continuum limit. The solutions provide for a resolution of cosmological singularities, at least within the context of the toy matrix models. The commutative limit reveals other desirable features, such as a solution describing a smooth transition from an initial inflation to a noninflationary era. Many of the d =3 solutions have analogues in higher dimensions. The case of d =5 , in particular, has the potential for yielding realistic four-dimensional cosmologies in the continuum limit. We find four-dimensional de Sitter d S4 or anti-de Sitter AdS4 solutions when a totally antisymmetric term is included in the matrix action. A nontrivial Poisson structure is attached to these manifolds which represents the lowest order effect of noncommutativity. For the case of AdS4 , we find one particular limit where the lowest order noncommutativity vanishes at the boundary, but not in the interior.

  11. Information Theory Density Matrix for a Simple Quantum System.

    ERIC Educational Resources Information Center

    Titus, William J.

    1979-01-01

    Derives the density matrix that best describes, according to information theory, a one-dimensional single particle quantum system when the only information available is the values for the linear and quadratic position-momentum moments. (Author/GA)

  12. Density matrix embedding theory for interacting electron-phonon systems

    NASA Astrophysics Data System (ADS)

    Sandhoefer, Barbara; Chan, Garnet Kin-Lic

    2016-08-01

    We describe the extension of the density matrix embedding theory framework to coupled interacting fermion-boson systems. This provides a frequency-independent, entanglement embedding formalism to treat bulk fermion-boson problems. We illustrate the concepts within the context of the one-dimensional Hubbard-Holstein model, where the phonon bath states are obtained from the Schmidt decomposition of a self-consistently adjusted coherent state. We benchmark our results against accurate density matrix renormalization group calculations.

  13. Communication: Generalized canonical purification for density matrix minimization

    NASA Astrophysics Data System (ADS)

    Truflandier, Lionel A.; Dianzinga, Rivo M.; Bowler, David R.

    2016-03-01

    A Lagrangian formulation for the constrained search for the N-representable one-particle density matrix based on the McWeeny idempotency error minimization is proposed, which converges systematically to the ground state. A closed form of the canonical purification is derived for which no a posteriori adjustment on the trace of the density matrix is needed. The relationship with comparable methods is discussed, showing their possible generalization through the hole-particle duality. The appealing simplicity of this self-consistent recursion relation along with its low computational complexity could prove useful as an alternative to diagonalization in solving dense and sparse matrix eigenvalue problems.

  14. Communication: Generalized canonical purification for density matrix minimization.

    PubMed

    Truflandier, Lionel A; Dianzinga, Rivo M; Bowler, David R

    2016-03-01

    A Lagrangian formulation for the constrained search for the N-representable one-particle density matrix based on the McWeeny idempotency error minimization is proposed, which converges systematically to the ground state. A closed form of the canonical purification is derived for which no a posteriori adjustment on the trace of the density matrix is needed. The relationship with comparable methods is discussed, showing their possible generalization through the hole-particle duality. The appealing simplicity of this self-consistent recursion relation along with its low computational complexity could prove useful as an alternative to diagonalization in solving dense and sparse matrix eigenvalue problems. PMID:26957150

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

    PubMed

    Miller, William H; Cotton, Stephen J

    2016-08-28

    It is pointed out that the classical phase space distribution in action-angle (a-a) variables obtained from a Wigner function depends on how the calculation is carried out: if one computes the standard Wigner function in Cartesian variables (p, x), and then replaces p and x by their expressions in terms of a-a variables, one obtains a different result than if the Wigner function is computed directly in terms of the a-a variables. Furthermore, the latter procedure gives a result more consistent with classical and semiclassical theory-e.g., by incorporating the Bohr-Sommerfeld quantization condition (quantum states defined by integer values of the action variable) as well as the Heisenberg correspondence principle for matrix elements of an operator between such states-and has also been shown to be more accurate when applied to electronically non-adiabatic applications as implemented within the recently developed symmetrical quasi-classical (SQC) Meyer-Miller (MM) approach. Moreover, use of the Wigner function (obtained directly) in a-a variables shows how our standard SQC/MM approach can be used to obtain off-diagonal elements of the electronic density matrix by processing in a different way the same set of trajectories already used (in the SQC/MM methodology) to obtain the diagonal elements. PMID:27586896

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

    SciTech Connect

    Hedegård, Erik Donovan Knecht, Stefan; Reiher, Markus; Kielberg, Jesper Skau; Jensen, Hans Jørgen Aagaard

    2015-06-14

    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 electron-correlation effects in multiconfigurational electronic structure problems.

  17. Random matrix approach to shareholding networks

    NASA Astrophysics Data System (ADS)

    Souma, Wataru; Fujiwara, Yoshi; Aoyama, Hideaki

    2004-12-01

    A shareholding network is represented by a symmetrical adjacency matrix. The random matrix theoretical approach to this matrix shows that the spectrum follows a power law distribution, ρ(λ)∼|λ|, in the tail part. It is also shown that the degree distribution of this network follows a power law distribution, p(k)∼k, in the large degree range. The scaling law δ=2γ-1 is found in this network. The reason why this relation holds is attributed to the local tree-like structure of the shareholding network.

  18. The ab-initio density matrix renormalization group in practice

    SciTech Connect

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

    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.

  19. A matrix approach for assessing biosolids stability

    SciTech Connect

    Switzenbaum, M.S.; Moss, L.H.; Epstein, E.; Pincince, A.B.; Donovan, J.F.

    1998-07-01

    Stability assessment of biosolids must be made on the basis of the stabilization process used and the intended use of the manufactured biosolids. In this manner, a matrix based on technology and use was developed as an approach for assessing biosolids stability. Specific tests were recommended as to the most useful methods of stability assessment for each of the stabilization technologies examined.

  20. Matrix Methods for Estimating the Coherence Functions from Estimates of the Cross-Spectral Density Matrix

    DOE PAGESBeta

    Smallwood, D. O.

    1996-01-01

    It is shown that the usual method for estimating the coherence functions (ordinary, partial, and multiple) for a general multiple-input! multiple-output problem can be expressed as a modified form of Cholesky decomposition of the cross-spectral density matrix of the input and output records. The results can be equivalently obtained using singular value decomposition (SVD) of the cross-spectral density matrix. Using SVD suggests a new form of fractional coherence. The formulation as a SVD problem also suggests a way to order the inputs when a natural physical order of the inputs is absent.

  1. Random matrix approach to categorical data analysis.

    PubMed

    Patil, Aashay; Santhanam, M S

    2015-09-01

    Correlation and similarity measures are widely used in all the areas of sciences and social sciences. Often the variables are not numbers but are instead qualitative descriptors called categorical data. We define and study similarity matrix, as a measure of similarity, for the case of categorical data. This is of interest due to a deluge of categorical data, such as movie ratings, top-10 rankings, and data from social media, in the public domain that require analysis. We show that the statistical properties of the spectra of similarity matrices, constructed from categorical data, follow random matrix predictions with the dominant eigenvalue being an exception. We demonstrate this approach by applying it to the data for Indian general elections and sea level pressures in the North Atlantic ocean. PMID:26465449

  2. Random matrix approach to categorical data analysis

    NASA Astrophysics Data System (ADS)

    Patil, Aashay; Santhanam, M. S.

    2015-09-01

    Correlation and similarity measures are widely used in all the areas of sciences and social sciences. Often the variables are not numbers but are instead qualitative descriptors called categorical data. We define and study similarity matrix, as a measure of similarity, for the case of categorical data. This is of interest due to a deluge of categorical data, such as movie ratings, top-10 rankings, and data from social media, in the public domain that require analysis. We show that the statistical properties of the spectra of similarity matrices, constructed from categorical data, follow random matrix predictions with the dominant eigenvalue being an exception. We demonstrate this approach by applying it to the data for Indian general elections and sea level pressures in the North Atlantic ocean.

  3. Shrinkage covariance matrix approach for microarray data

    NASA Astrophysics Data System (ADS)

    Karjanto, Suryaefiza; Aripin, Rasimah

    2013-04-01

    Microarray technology was developed for the purpose of monitoring the expression levels of thousands of genes. A microarray data set typically consists of tens of thousands of genes (variables) from just dozens of samples due to various constraints including the high cost of producing microarray chips. As a result, the widely used standard covariance estimator is not appropriate for this purpose. One such technique is the Hotelling's T2 statistic which is a multivariate test statistic for comparing means between two groups. It requires that the number of observations (n) exceeds the number of genes (p) in the set but in microarray studies it is common that n < p. This leads to a biased estimate of the covariance matrix. In this study, the Hotelling's T2 statistic with the shrinkage approach is proposed to estimate the covariance matrix for testing differential gene expression. The performance of this approach is then compared with other commonly used multivariate tests using a widely analysed diabetes data set as illustrations. The results across the methods are consistent, implying that this approach provides an alternative to existing techniques.

  4. Densities of states, projected densities of states, and transfer-matrix methods from a unified point of view

    NASA Astrophysics Data System (ADS)

    Lemieux, M.-A.; Tremblay, A.-M. S.

    1987-07-01

    It is shown that various numerical methods to compute densities of states, projected densities of states (relevant for light scattering spectra), electrical or elastic properties of disordered media can all be considered as special cases of a general approach to these problems. This approach is based on a recursive evaluation of a generating function which in appropriate limits reduces, for example, to the approach based on the negative-eigenvalue theorem or to Gaussian elimination optimized for symmetric sparse matrices. The approach is simple and systematic. It also leads to an alternate proof of the negative-eigenvalue theorem. The general formalism and various special cases are discussed in detail. Comparisons with other methods such as the transfer-matrix, conjugate-gradient, and Haydock-Lanczos methods are provided.

  5. A random matrix approach to language acquisition

    NASA Astrophysics Data System (ADS)

    Nicolaidis, A.; Kosmidis, Kosmas; Argyrakis, Panos

    2009-12-01

    Since language is tied to cognition, we expect the linguistic structures to reflect patterns that we encounter in nature and are analyzed by physics. Within this realm we investigate the process of lexicon acquisition, using analytical and tractable methods developed within physics. A lexicon is a mapping between sounds and referents of the perceived world. This mapping is represented by a matrix and the linguistic interaction among individuals is described by a random matrix model. There are two essential parameters in our approach. The strength of the linguistic interaction β, which is considered as a genetically determined ability, and the number N of sounds employed (the lexicon size). Our model of linguistic interaction is analytically studied using methods of statistical physics and simulated by Monte Carlo techniques. The analysis reveals an intricate relationship between the innate propensity for language acquisition β and the lexicon size N, N~exp(β). Thus a small increase of the genetically determined β may lead to an incredible lexical explosion. Our approximate scheme offers an explanation for the biological affinity of different species and their simultaneous linguistic disparity.

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

    SciTech Connect

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

    2013-04-15

    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.

  7. Density matrix embedding in an antisymmetrized geminal power bath

    SciTech Connect

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

    2015-07-14

    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.

  8. Generalized Pauli constraints in reduced density matrix functional theory

    SciTech Connect

    Theophilou, Iris; Helbig, Nicole; Lathiotakis, Nektarios N.; Marques, Miguel A. L.

    2015-04-21

    Functionals of the one-body reduced density matrix (1-RDM) are routinely minimized under Coleman’s ensemble N-representability conditions. Recently, the topic of pure-state N-representability conditions, also known as generalized Pauli constraints, received increased attention following the discovery of a systematic way to derive them for any number of electrons and any finite dimensionality of the Hilbert space. The target of this work is to assess the potential impact of the enforcement of the pure-state conditions on the results of reduced density-matrix functional theory calculations. In particular, we examine whether the standard minimization of typical 1-RDM functionals under the ensemble N-representability conditions violates the pure-state conditions for prototype 3-electron systems. We also enforce the pure-state conditions, in addition to the ensemble ones, for the same systems and functionals and compare the correlation energies and optimal occupation numbers with those obtained by the enforcement of the ensemble conditions alone.

  9. Measurement of the Density Matrix of a Longitudinally Modulated Atomic Beam

    NASA Astrophysics Data System (ADS)

    Rubenstein, Richard A.; Kokorowski, David A.; Dhirani, Al-Amin; Roberts, Tony D.; Gupta, Subhadeep; Lehner, Jana; Smith, Winthrop W.; Smith, Edward T.; Bernstein, Herbert J.; Pritchard, David E.

    1999-09-01

    We present the first measurement of the longitudinal density matrix of a matter-wave beam. Using a unique interferometric scheme, both the amplitude and phase of off-diagonal density matrix elements were determined directly, without the use of traditional tomographic techniques. The measured density matrix of a doubly amplitude modulated atomic sodium beam compares well with theoretical predictions.

  10. Autocorrelations from the transfer-matrix density-matrix renormalization-group method

    NASA Astrophysics Data System (ADS)

    Naef, F.; Wang, X.; Zotos, X.; von der Linden, W.

    1999-07-01

    Extending the transfer-matrix density-matrix renormalization-group algorithm, we are able to calculate imaginary time spin autocorrelations with high accuracy (absolute error <10-6) over a wide temperature range (0<βJ<20). After analytic continuation using the rules of probability theory along with the entropic prior (MaxEnt), we obtain real frequency spectra for the XY model, the isotropic Heisenberg, and the gapped Heisenberg-Ising model. Available exact results in some limits allow for a critical evaluation of the quality of answers expected from this procedure. We find that high-precision data are still insufficient for resolving specific line shapes such as low-frequency divergences. However, the method is appropriate for identifying low-temperature gaps and peak positions.

  11. Recent progress in ab initio density matrix renormalization group methodology

    NASA Astrophysics Data System (ADS)

    Hachmann, Johannes; Dorando, Jonathan J.; Kin-Lic Chan, Garnet

    2008-03-01

    We present some recent developments in the ab initio density matrix renormalization group (DMRG) method for quantum chemical problems, in particular our local, quadratic scaling algorithm [1] for low dimensional systems. This method is particularly suited for the description of strong nondynamic correlation, and allows us to compute numerically exact (FCI) correlated energies for large active spaces, up to one order of magnitude larger then can be done by conventional CASCI techniques. Other features of this method are its inherent multireference nature, compactness, variational results, size-consistency and size-extensivity. In addition we will review the problems (predominantly organic electronic materials) on which we applied the ab initio DMRG: 1) metal-insulator transition in hydrogen chains [1] 2) all-trans polyacetylene [1] 3) acenes [2] 4) polydiacetylenes [3]. References [1] Hachmann, Cardoen, Chan, JCP 125 (2006), 144101. [2] Hachmann, Dorando, Avil'es, Chan, JCP 127 (2007), 134309. [3] unpublished.

  12. Reduced density-matrix functionals applied to the Hubbard dimer

    NASA Astrophysics Data System (ADS)

    Kamil, Ebad; Schade, Robert; Pruschke, Thomas; Blöchl, Peter E.

    2016-02-01

    Common density-matrix functionals, the Müller and the power functional, have been benchmarked for the half-filled Hubbard dimer, which allows us to model the bond dissociation problem and the transition from the weakly to the strongly correlated limit. Unbiased numerical calculations are combined with analytical results. Despite the well known successes of the Müller functional, the ground state is degenerate with a one-dimensional manifold of ferromagnetic solutions. The resulting infinite magnetic susceptibility indicates another qualitative flaw of the Müller functional. The derivative discontinuity with respect to particle number is not present indicating an incorrect metal-like behavior. The power functional actually favors the ferromagnetic state for weak interaction. Analogous to the Hartree-Fock approximation, the power functional undergoes a transition beyond a critical interaction strength, in this case, however, to a noncollinear antiferromagnetic state.

  13. Computational difficulty of global variations in the density matrix renormalization group.

    PubMed

    Eisert, J

    2006-12-31

    The density matrix renormalization group approach is arguably the most successful method to numerically find ground states of quantum spin chains. It amounts to iteratively locally optimizing matrix-product states, aiming at better and better approximating the true ground state. To date, both a proof of convergence to the globally best approximation and an assessment of its complexity are lacking. Here we establish a result on the computational complexity of an approximation with matrix-product states: The surprising result is that when one globally optimizes over several sites of local Hamiltonians, avoiding local optima, one encounters in the worst case a computationally difficult NP-hard problem (hard even in approximation). The proof exploits a novel way of relating it to binary quadratic programming. We discuss intriguing ramifications on the difficulty of describing quantum many-body systems. PMID:17280410

  14. Physical interpretation of time-dependent Hartree-Fock density matrix for heavy ion scattering

    NASA Astrophysics Data System (ADS)

    Klein, Abraham; Umar, A. S.

    1987-05-01

    We suggest a quantum mechanical interpretation of the density matrix of the time-dependent Hartree-Fock theory for heavy ion scattering. We show how with this interpretation the time-dependent Hartree-Fock equations can be derived provided we admit (i) a generalized factorization of a suitably defined average of two-body density matrix elements in terms of a sum of products of the corresponding one-particle elements and (ii) additional semiclassical approximations which convert a sum of products into an antisymmetric product of sums. These ideas, previously recognized within the framework of soliton models, are extended here to include inelastic processes with the excitation of collective modes as the mechanism for producing deep inelastic scattering. An essential feature of the approach is that it provides, in principle, a theoretical method of obtaining exclusive amplitudes. We describe how these might be calculated.

  15. Thouless theorem for matrix product states and subsequent post density matrix renormalization group methods

    NASA Astrophysics Data System (ADS)

    Wouters, Sebastian; Nakatani, Naoki; Van Neck, Dimitri; Chan, Garnet Kin-Lic

    2013-08-01

    The similarities between Hartree-Fock (HF) theory and the density matrix renormalization group (DMRG) are explored. Both methods can be formulated as the variational optimization of a wave-function Ansatz. Linearization of the time-dependent variational principle near a variational minimum allows to derive the random phase approximation (RPA). We show that the nonredundant parameterization of the matrix product state (MPS) tangent space [J. Haegeman, J. I. Cirac, T. J. Osborne, I. Pižorn, H. Verschelde, and F. Verstraete, Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.107.070601 107, 070601 (2011)] leads to the Thouless theorem for MPS, i.e., an explicit nonredundant parameterization of the entire MPS manifold, starting from a specific MPS reference. Excitation operators are identified, which extends the analogy between HF and DMRG to the Tamm-Dancoff approximation (TDA), the configuration interaction (CI) expansion, and coupled cluster theory. For a small one-dimensional Hubbard chain, we use a CI-MPS Ansatz with single and double excitations to improve on the ground state and to calculate low-lying excitation energies. For a symmetry-broken ground state of this model, we show that RPA-MPS allows to retrieve the Goldstone mode. We also discuss calculations of the RPA-MPS correlation energy. With the long-range quantum chemical Pariser-Parr-Pople Hamiltonian, low-lying TDA-MPS and RPA-MPS excitation energies for polyenes are obtained.

  16. Density matrix reconstruction of a large angular momentum

    NASA Astrophysics Data System (ADS)

    Klose, Gerd

    2001-10-01

    A complete description of the quantum state of a physical system is the fundamental knowledge necessary to statistically predict the outcome of measurements. In turning this statement around, Wolfgang Pauli raised already in 1933 the question, whether an unknown quantum state could be uniquely determined by appropriate measurements-a problem that has gained new relevance in recent years. In order to harness the prospects of quantum computing, secure communication, teleportation, and the like, the development of techniques to accurately control and measure quantum states has now become a matter of practical as well as fundamental interest. However, there is no general answer to Pauli's very basic question, and quantum state reconstruction algorithms have been developed and experimentally demonstrated only for a few systems so far. This thesis presents a novel experimental method to measure the unknown and generally mixed quantum state for an angular momentum of arbitrary magnitude. The (2F + 1) x (2F + 1) density matrix describing the quantum state is hereby completely determined from a set of Stern-Gerlach measurements with (4F + 1) different orientations of the quantization axis. This protocol is implemented for laser cooled Cesium atoms in the 6S1/2(F = 4) hyperfine ground state manifold, and is applied to a number of test states prepared by optical pumping and Larmor precession. A comparison of the input and the measured states shows successful reconstructions with fidelities of about 0.95.

  17. LETTER TO THE EDITOR: Transfer-matrix density-matrix renormalization group for stochastic models: the Domany-Kinzel cellular automaton

    NASA Astrophysics Data System (ADS)

    Kemper, A.; Schadschneider, A.; Zittartz, J.

    2001-05-01

    We apply the transfer-matrix density-matrix renormalization group (TMRG) to a stochastic model, the Domany-Kinzel cellular automaton, which exhibits a non-equilibrium phase transition in the directed percolation universality class. Estimates for the stochastic time evolution, phase boundaries and critical exponents can be obtained with high precision. This is possible using only modest numerical effort since the thermodynamic limit can be taken analytically in our approach. We also point out further advantages of the TMRG over other numerical approaches, such as classical DMRG or Monte Carlo simulations.

  18. Reduced density-matrix functional theory: Correlation and spectroscopy

    SciTech Connect

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

    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.

  19. The origin of linear scaling Fock matrix calculation with density prescreening

    SciTech Connect

    Mitin, Alexander V.

    2015-12-31

    A theorem was proven, which reads that the number of nonzero two-electron integrals scales linearly with respect to the number of basis functions for large molecular systems. This permits to show that linear scaling property of the Fock matrix calculation with using density prescreening arises due to linear scaling properties of the number of nonzero two-electron integrals and the number of leading matrix elements of density matrix. This property is reinforced by employing the density prescreening technique. The use of the density difference prescreening further improves the linear scaling property of the Fock matrix calculation method. As a result, the linear scaling regime of the Fock matrix calculation can begin from the number of basis functions of 2000–3000 in dependence on the basis function type in molecular calculations. It was also shown that the conventional algorithm of Fock matrix calculation from stored nonzero two-electron integrals with density prescreening possesses linear scaling property.

  20. Performance of the density matrix functional theory in the quantum theory of atoms in molecules.

    PubMed

    García-Revilla, Marco; Francisco, E; Costales, A; Martín Pendás, A

    2012-02-01

    The generalization to arbitrary molecular geometries of the energetic partitioning provided by the atomic virial theorem of the quantum theory of atoms in molecules (QTAIM) leads to an exact and chemically intuitive energy partitioning scheme, the interacting quantum atoms (IQA) approach, that depends on the availability of second-order reduced density matrices (2-RDMs). This work explores the performance of this approach in particular and of the QTAIM in general with approximate 2-RDMs obtained from the density matrix functional theory (DMFT), which rests on the natural expansion (natural orbitals and their corresponding occupation numbers) of the first-order reduced density matrix (1-RDM). A number of these functionals have been implemented in the promolden code and used to perform QTAIM and IQA analyses on several representative molecules and model chemical reactions. Total energies, covalent intra- and interbasin exchange-correlation interactions, as well as localization and delocalization indices have been determined with these functionals from 1-RDMs obtained at different levels of theory. Results are compared to the values computed from the exact 2-RDMs, whenever possible. PMID:21943031

  1. Density-matrix operatorial solution of the non-Markovian master equation for quantum Brownian motion

    SciTech Connect

    Intravaia, F.; Maniscalco, S.; Messina, A.

    2003-04-01

    An original method to exactly solve the non-Markovian master equation describing the interaction of a single harmonic oscillator with a quantum environment in the weak-coupling limit is reported. By using a superoperatorial approach, we succeed in deriving the operatorial solution for the density matrix of the system. Our method is independent of the physical properties of the environment. We show the usefulness of our solution deriving explicit expressions for the dissipative time evolution of some observables of physical interest for the system, such as, for example, its mean energy.

  2. Statistical approach to nuclear level density

    SciTech Connect

    Sen'kov, R. A.; Horoi, M.; Zelevinsky, V. G.

    2014-10-15

    We discuss the level density in a finite many-body system with strong interaction between the constituents. Our primary object of applications is the atomic nucleus but the same techniques can be applied to other mesoscopic systems. We calculate and compare nuclear level densities for given quantum numbers obtained by different methods, such as nuclear shell model (the most successful microscopic approach), our main instrument - moments method (statistical approach), and Fermi-gas model; the calculation with the moments method can use any shell-model Hamiltonian excluding the spurious states of the center-of-mass motion. Our goal is to investigate statistical properties of nuclear level density, define its phenomenological parameters, and offer an affordable and reliable way of calculation.

  3. Nuclear level density: Shell-model approach

    NASA Astrophysics Data System (ADS)

    Sen'kov, Roman; Zelevinsky, Vladimir

    2016-06-01

    Knowledge of the nuclear level density is necessary for understanding various reactions, including those in the stellar environment. Usually the combinatorics of a Fermi gas plus pairing is used for finding the level density. Recently a practical algorithm avoiding diagonalization of huge matrices was developed for calculating the density of many-body nuclear energy levels with certain quantum numbers for a full shell-model Hamiltonian. The underlying physics is that of quantum chaos and intrinsic thermalization in a closed system of interacting particles. We briefly explain this algorithm and, when possible, demonstrate the agreement of the results with those derived from exact diagonalization. The resulting level density is much smoother than that coming from conventional mean-field combinatorics. We study the role of various components of residual interactions in the process of thermalization, stressing the influence of incoherent collision-like processes. The shell-model results for the traditionally used parameters are also compared with standard phenomenological approaches.

  4. A random matrix approach to credit risk.

    PubMed

    Münnix, Michael C; Schäfer, Rudi; Guhr, Thomas

    2014-01-01

    We estimate generic statistical properties of a structural credit risk model by considering an ensemble of correlation matrices. This ensemble is set up by Random Matrix Theory. We demonstrate analytically that the presence of correlations severely limits the effect of diversification in a credit portfolio if the correlations are not identically zero. The existence of correlations alters the tails of the loss distribution considerably, even if their average is zero. Under the assumption of randomly fluctuating correlations, a lower bound for the estimation of the loss distribution is provided. PMID:24853864

  5. A Random Matrix Approach to Credit Risk

    PubMed Central

    Guhr, Thomas

    2014-01-01

    We estimate generic statistical properties of a structural credit risk model by considering an ensemble of correlation matrices. This ensemble is set up by Random Matrix Theory. We demonstrate analytically that the presence of correlations severely limits the effect of diversification in a credit portfolio if the correlations are not identically zero. The existence of correlations alters the tails of the loss distribution considerably, even if their average is zero. Under the assumption of randomly fluctuating correlations, a lower bound for the estimation of the loss distribution is provided. PMID:24853864

  6. On the definition of the spin-free cumulant of the second-order reduced density matrix

    NASA Astrophysics Data System (ADS)

    Lain, Luis; Torre, Alicia; Bochicchio, Roberto

    2002-09-01

    This note deals with the appropriate definition for the spin-free cumulant of the second-order reduced density matrix. Our approach leads to a direct derivation of one of the proposals reported by Kutzelnigg and Mukherjee [J. Chem. Phys. 116, 4787 (2002)] and it points out its suitability.

  7. Energy density matrix formalism for interacting quantum systems: a quantum Monte Carlo study

    SciTech Connect

    Krogel, Jaron T; Kim, Jeongnim; Reboredo, Fernando A

    2014-01-01

    We develop an energy density matrix that parallels the one-body reduced density matrix (1RDM) for many-body quantum systems. Just as the density matrix gives access to the number density and occupation numbers, the energy density matrix yields the energy density and orbital occupation energies. The eigenvectors of the matrix provide a natural orbital partitioning of the energy density while the eigenvalues comprise a single particle energy spectrum obeying a total energy sum rule. For mean-field systems the energy density matrix recovers the exact spectrum. When correlation becomes important, the occupation energies resemble quasiparticle energies in some respects. We explore the occupation energy spectrum for the finite 3D homogeneous electron gas in the metallic regime and an isolated oxygen atom with ground state quantum Monte Carlo techniques imple- mented in the QMCPACK simulation code. The occupation energy spectrum for the homogeneous electron gas can be described by an effective mass below the Fermi level. Above the Fermi level evanescent behavior in the occupation energies is observed in similar fashion to the occupation numbers of the 1RDM. A direct comparison with total energy differences demonstrates a quantita- tive connection between the occupation energies and electron addition and removal energies for the electron gas. For the oxygen atom, the association between the ground state occupation energies and particle addition and removal energies becomes only qualitative. The energy density matrix provides a new avenue for describing energetics with quantum Monte Carlo methods which have traditionally been limited to total energies.

  8. Theoretical formulation of Doppler redistribution in scattering polarization within the framework of the velocity-space density matrix formalism

    NASA Astrophysics Data System (ADS)

    Belluzzi, L.; Landi Degl'Innocenti, E.; Trujillo Bueno, J.

    2013-04-01

    Within the framework of the density matrix theory for the generation and transfer of polarized radiation, velocity density matrix correlations represent an important physical aspect that, however, is often neglected in practical applications when adopting the simplifying approximation of complete redistribution on velocity. In this paper, we present an application of the non-LTE problem for polarized radiation taking such correlations into account through the velocity-space density matrix formalism. We consider a two-level atom with infinitely sharp upper and lower levels, and we derive the corresponding statistical equilibrium equations, neglecting the contribution of velocity-changing collisions. Coupling such equations with the radiative transfer equations for polarized radiation, we derive a set of coupled equations for the velocity-dependent source function. This set of equations is then particularized to the case of a plane-parallel atmosphere. The equations presented in this paper provide a complete and solid description of the physics of pure Doppler redistribution, a phenomenon generally described within the framework of the redistribution matrix formalism. The redistribution matrix corresponding to this problem (generally referred to as RI) is derived starting from the statistical equilibrium equations for the velocity-space density matrix and from the radiative transfer equations for polarized radiation, thus showing the equivalence of the two approaches.

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

    SciTech Connect

    Requist, Ryan; Pankratov, Oleg

    2011-05-15

    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.

  10. The Matrix Exponential Approach To Elementary Operations

    NASA Astrophysics Data System (ADS)

    Delosme, Jean-Marc

    1986-04-01

    In 1971, J.S. Walther generalized and unified J.E. Volder's coordinate rotation (CORDIC) algorithms. Using Walther's algorithms a few commonly used functions such as divide, multiply-and-accumulate, arctan, plane rotation, arctanh, hyperbolic rotation can be implemented on the same simple hardware (shifters and adders, elementary controller) and computed in approximately the same time. Can other useful functions be computed on the same hardware by further generalizing these algorithms? Our positive answer lies in a deeper understanding of Walther's unification: the key to the CORDIC algorithms is that all of them effect the multiplication of a vector by the exponential of a 2 X 2 matrix. The importance of this observation is readily demonstrated as it easily yields the convergence conditions for the CORDIC algorithms and an efficient way of extending the domain of convergence for the hyperbolic functions. A correspondence may be established between elementary functions such as square-root, √(x2+y) , inverse square-root or cubic root and exponentials of simple matrices. Whenever such a correspondence is found, a CORDIC-like algorithm for computing the function can be synthesized in a very straightforward manner. The algorithms thus derived have a simple structure and exhibit uniform convergence inside an adjustable, precisely defined, domain.

  11. Reduced-density-matrix description for pump-probe optical phenomena in moving atomic systems

    NASA Astrophysics Data System (ADS)

    Jacobs, V. L.

    2014-09-01

    Linear and nonlinear (especially coherent) electromagnetic interactions of moving many-electron atoms are investigated using a reduced-density-matrix description, which is applied to electromagnetically induced transparency and related resonant pump-probe optical phenomena. External magnetic fields are included on an equal footing with the electromagnetic fields and spin-Zeeman interactions are taken into account. Complimentary time-domain (equation-of-motion) and frequency-domain (resolvent-operator) formulations of the reduced-density-matrix description are self-consistently developed. The general nonperturbative and non-Markovian formulations provide a fundamental framework for systematic evaluations of corrections to the standard Born (lowest-order-perturbation) and Markov (short-memory-time) approximations. The macroscopic electromagnetic response is described semiclassically, employing a perturbation expansion of the reduced-density operator in powers of the classical electromagnetic field. Our primary results are compact Liouville-space operator expressions for the linear and general (nth-order) nonlinear macroscopic electromagnetic-response tensors, which can be evaluated for nonlocal and nonstationary optical media described by multilevel atomic-system representations. Interactions among atoms and with environmental photons are treated as line-broadening effects by means of a general Liouville-space self-energy operator, for which the tetradic-matrix elements are explicitly evaluated in the diagonal, lowest-order, and Markov approximations. The compact Liouville-space operator expressions that are derived for the macroscopic electromagnetic-response tensors are introduced into the dynamical description of the electromagnetic-field propagation. It is pointed out that a quantized-electromagnetic-field approach will be required for a fully self-consistent quantum-mechanical treatment of local-field effects and radiative corrections.

  12. Frequency domain system identification methods - Matrix fraction description approach

    NASA Technical Reports Server (NTRS)

    Horta, Luca G.; Juang, Jer-Nan

    1993-01-01

    This paper presents the use of matrix fraction descriptions for least-squares curve fitting of the frequency spectra to compute two matrix polynomials. The matrix polynomials are intermediate step to obtain a linearized representation of the experimental transfer function. Two approaches are presented: first, the matrix polynomials are identified using an estimated transfer function; second, the matrix polynomials are identified directly from the cross/auto spectra of the input and output signals. A set of Markov parameters are computed from the polynomials and subsequently realization theory is used to recover a minimum order state space model. Unevenly spaced frequency response functions may be used. Results from a simple numerical example and an experiment are discussed to highlight some of the important aspect of the algorithm.

  13. A Problem-Centered Approach to Canonical Matrix Forms

    ERIC Educational Resources Information Center

    Sylvestre, Jeremy

    2014-01-01

    This article outlines a problem-centered approach to the topic of canonical matrix forms in a second linear algebra course. In this approach, abstract theory, including such topics as eigenvalues, generalized eigenspaces, invariant subspaces, independent subspaces, nilpotency, and cyclic spaces, is developed in response to the patterns discovered…

  14. The transfer matrix approach to circular graphene quantum dots

    NASA Astrophysics Data System (ADS)

    Chau Nguyen, H.; Nguyen, Nhung T. T.; Nguyen, V. Lien

    2016-07-01

    We adapt the transfer matrix (T-matrix) method originally designed for one-dimensional quantum mechanical problems to solve the circularly symmetric two-dimensional problem of graphene quantum dots. Similar to one-dimensional problems, we show that the generalized T-matrix contains rich information about the physical properties of these quantum dots. In particular, it is shown that the spectral equations for bound states as well as quasi-bound states of a circular graphene quantum dot and related quantities such as the local density of states and the scattering coefficients are all expressed exactly in terms of the T-matrix for the radial confinement potential. As an example, we use the developed formalism to analyse physical aspects of a graphene quantum dot induced by a trapezoidal radial potential. Among the obtained results, it is in particular suggested that the thermal fluctuations and electrostatic disorders may appear as an obstacle to controlling the valley polarization of Dirac electrons.

  15. A state interaction spin-orbit coupling density matrix renormalization group method.

    PubMed

    Sayfutyarova, Elvira R; Chan, Garnet Kin-Lic

    2016-06-21

    We describe a state interaction spin-orbit (SISO) coupling method using density matrix renormalization group (DMRG) wavefunctions and the spin-orbit mean-field (SOMF) operator. We implement our DMRG-SISO scheme using a spin-adapted algorithm that computes transition density matrices between arbitrary matrix product states. To demonstrate the potential of the DMRG-SISO scheme we present accurate benchmark calculations for the zero-field splitting of the copper and gold atoms, comparing to earlier complete active space self-consistent-field and second-order complete active space perturbation theory results in the same basis. We also compute the effects of spin-orbit coupling on the spin-ladder of the iron-sulfur dimer complex [Fe2S2(SCH3)4](3-), determining the splitting of the lowest quartet and sextet states. We find that the magnitude of the zero-field splitting for the higher quartet and sextet states approaches a significant fraction of the Heisenberg exchange parameter. PMID:27334156

  16. A state interaction spin-orbit coupling density matrix renormalization group method

    NASA Astrophysics Data System (ADS)

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

    2016-06-01

    We describe a state interaction spin-orbit (SISO) coupling method using density matrix renormalization group (DMRG) wavefunctions and the spin-orbit mean-field (SOMF) operator. We implement our DMRG-SISO scheme using a spin-adapted algorithm that computes transition density matrices between arbitrary matrix product states. To demonstrate the potential of the DMRG-SISO scheme we present accurate benchmark calculations for the zero-field splitting of the copper and gold atoms, comparing to earlier complete active space self-consistent-field and second-order complete active space perturbation theory results in the same basis. We also compute the effects of spin-orbit coupling on the spin-ladder of the iron-sulfur dimer complex [Fe2S2(SCH3)4]3-, determining the splitting of the lowest quartet and sextet states. We find that the magnitude of the zero-field splitting for the higher quartet and sextet states approaches a significant fraction of the Heisenberg exchange parameter.

  17. Experimental determination of the density matrix describing collisionally produced H(n = 3) atoms

    SciTech Connect

    Havener, C.C.; Rouze, N.; Westerveld, W.B.; Risley, A.J.S.

    1986-01-01

    An experimental technique and analysis procedure is described for determining the axially symmetric density matrix for collisionally produced H(n = 3) atoms by measuring the Stokes parameters which characterize the emitted Balmer- radiation as a function of axial and transverse electric fields applied in the collision cell. The electric fields induce strong characteristic variations in the Stokes parameters. The 14 independent elements of the density matrix are determined by fitting the observed Stokes parameters with signals calculated from a theoretical analysis of the experiment. The physical interpretation of the density matrix is presented in terms of graphs of the electron probability distribution and the electron current distribution. Examples of the determination of the density matrix are given for 40-, 60-, and 80-keV H +He electron-transfer collisions.

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

    Technology Transfer Automated Retrieval System (TEKTRAN)

    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...

  19. Search for Off-Diagonal Density Matrix Elements for Atoms in a Supersonic Beam

    NASA Astrophysics Data System (ADS)

    Rubenstein, Richard A.; Dhirani, Al-Amin; Kokorowski, David A.; Roberts, Tony D.; Smith, Edward T.; Smith, Winthrop W.; Bernstein, Herbert J.; Lehner, Jana; Gupta, Subhadeep; Pritchard, David E.

    1999-03-01

    We demonstrate the absence of off-diagonal elements for the density matrix of a supersonic Na atomic beam, thus showing that there are no coherent wave packets emerging from this source. We used a differentially detuned separated oscillatory field longitudinal interferometer to search for off-diagonal density matrix elements in the longitudinal energy/momentum basis. Our study places a stringent lower bound on their possible size over an off-diagonal energy range from 0 to 100 kHz.

  20. Symmetry-conserving purification of quantum states within the density matrix renormalization group

    DOE PAGESBeta

    Nocera, Alberto; Alvarez, Gonzalo

    2016-01-28

    The density matrix renormalization group (DMRG) algorithm was originally designed to efficiently compute the zero-temperature or ground-state properties of one-dimensional strongly correlated quantum systems. The development of the algorithm at finite temperature has been a topic of much interest, because of the usefulness of thermodynamics quantities in understanding the physics of condensed matter systems, and because of the increased complexity associated with efficiently computing temperature-dependent properties. The ancilla method is a DMRG technique that enables the computation of these thermodynamic quantities. In this paper, we review the ancilla method, and improve its performance by working on reduced Hilbert spaces andmore » using canonical approaches. Furthermore we explore its applicability beyond spins systems to t-J and Hubbard models.« less

  1. Hybrid-Space Density Matrix Renormalization Group Study of the Two-Dimensional Hubbard Model

    NASA Astrophysics Data System (ADS)

    Ehlers, Georg; Noack, Reinhard M.

    We investigate the ground state of the two-dimensional Hubbard model on a cylinder geometry at intermediate coupling and weak doping. We study properties such as the behavior of the ground-state energy, pair-field correlations, and the appearance of stripes. We find striped ground states generically, with the width of the stripes depending on the filling, the boundary conditions, and the circumference of the cylinder. Furthermore, we analyse the interplay between the different stripe configurations and the decay of the pairing correlations. Our analysis is based on a hybrid-space density matrix renormalization group (DMRG) approach, which uses a momentum-space representation in the transverse and a real-space representation in the longitudinal direction. Exploiting the transverse momentum quantum number makes significant speedup and memory savings compared to the real-space DMRG possible. In particular, we obtain computational costs that are independent of the cylinder width for fixed size of the truncated Hilbert space.

  2. Evaluation of a Matrix Management Approach to School Organizations.

    ERIC Educational Resources Information Center

    Gogolin, Marilyn T.; Martois, John S.

    The Management Responsibility Guidance (MRG) process is a matrix management program designed to clarify roles and improve staff integration, decision-making, effectiveness, and productivity. In 1976-77, Los Angeles County (California) used this approach in four pilot special education schools. As part of the MRG process, each staff member…

  3. A Contemporary Matrix Approach to Defining Shared Governance.

    ERIC Educational Resources Information Center

    Davenport, Richard; Daniels, Elaine; Jones, James; Kesseler, Roger; Mowrey, Merlyn

    This paper outlines a matrix approach to shared governance developed at Central Michigan University (CMU), designed to help faculty and administrators focus on specific decision areas and to define existing roles more clearly. The process began at CMU in spring 1998 with the formation of an ad hoc committee on governance which surveyed faculty and…

  4. Construct order parameters from the reduced density matrix spectra

    SciTech Connect

    Gu, Shi-Jian; Yu, Wing Chi; Lin, Hai-Qing

    2013-09-15

    In this paper, we try to establish a connection between a quantum information concept, i.e., the mutual information, and the conventional order parameter in condensed matter physics. We show that non-vanishing mutual information between two subsystems separated by a long distance means the existence of long-range orders in the system. By analyzing the spectra of the reduced density matrices that are used to calculate the mutual information, we show how to derive the local order operators that identify various ordered phases in condensed matter physics. -- Highlights: •Discussed the relation between long-range order and the mutual information (MI). •Pointed out how to check the existence of long-range order from MI. •Proposed a scheme to derive the diagonal and off-diagonal order parameter. •Gave three examples to show the effectiveness of the scheme.

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

    NASA Technical Reports Server (NTRS)

    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.

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

    SciTech Connect

    Bhatt, R.T.; Kiser, L.D.

    1990-08-01

    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. 18 refs.

  7. Progressive delamination in polymer matrix composite laminates: A new approach

    NASA Technical Reports Server (NTRS)

    Chamis, C. C.; Murthy, P. L. N.; Minnetyan, L.

    1992-01-01

    A new approach independent of stress intensity factors and fracture toughness parameters has been developed and is described for the computational simulation of progressive delamination in polymer matrix composite laminates. The damage stages are quantified based on physics via composite mechanics while the degradation of the laminate behavior is quantified via the finite element method. The approach accounts for all types of composite behavior, laminate configuration, load conditions, and delamination processes starting from damage initiation, to unstable propagation, and to laminate fracture. Results of laminate fracture in composite beams, panels, plates, and shells are presented to demonstrate the effectiveness and versatility of this new approach.

  8. Novel therapeutic approaches targeting matrix metalloproteinases in cardiovascular disease.

    PubMed

    Briasoulis, Alexandros; Tousoulis, Dimitris; Papageorgiou, Nikolaos; Kampoli, Anna-Maria; Androulakis, Emmanuel; Antoniades, Charalambos; Tsiamis, Eleftherios; Latsios, George; Stefanadis, Christodoulos

    2012-01-01

    Matrix metalloproteinases (MMPs), are proteinases that participate in extracellular matrix remodelling and degradation. Under normal physiological conditions, the activities of MMPs are regulated at the level of transcription, of activation of the pro-MMP precursor zymogens and of inhibition by endogenous inhibitors (tissue inhibitors of metalloproteinases; TIMPs). Alteration in the regulation of MMP activity is implicated in atherosclerotic plaque development, coronary artery disease and heart failure. The pathological effects of MMPs and TIMPs in cardiovascular diseases involve vascular remodelling, atherosclerotic plaque instability and left ventricular remodelling after myocardial infarction. Since excessive tissue remodelling and increased matrix metalloproteinase activity have been demonstrated during atherosclerotic lesion progression, MMPs represent a potential target for therapeutic intervention aimed at modification of vascular pathology by restoring the physiological balance between MMPs and TIMPs. This review discusses pharmacological approaches to MMP inhibition. PMID:22519451

  9. Prevention of accidental exposure in radiotherapy: the risk matrix approach.

    PubMed

    Vilaragut, J J; Duménigo, C; Delgado, J M; Morales, J; McDonnell, J D; Ferro, R; Ortiz López, P; Ramírez, M L; Pérez Mulas, A; Papadopulos, S; Gonçalves, M; López Morones, R; Sánchez Cayuela, C; Cascajo Castresana, A; Somoano, F; Álvarez, C; Guillén, A; Rodríguez, M; Pereira, P P; Nader, A

    2013-02-01

    Knowledge and lessons from past accidental exposures in radiotherapy are very helpful in finding safety provisions to prevent recurrence. Disseminating lessons is necessary but not sufficient. There may be additional latent risks for other accidental exposures, which have not been reported or have not occurred, but are possible and may occur in the future if not identified, analyzed, and prevented by safety provisions. Proactive methods are available for anticipating and quantifying risk from potential event sequences. In this work, proactive methods, successfully used in industry, have been adapted and used in radiotherapy. Risk matrix is a tool that can be used in individual hospitals to classify event sequences in levels of risk. As with any anticipative method, the risk matrix involves a systematic search for potential risks; that is, any situation that can cause an accidental exposure. The method contributes new insights: The application of the risk matrix approach has identified that another group of less catastrophic but still severe single-patient events may have a higher probability, resulting in higher risk. The use of the risk matrix approach for safety assessment in individual hospitals would provide an opportunity for self-evaluation and managing the safety measures that are most suitable to the hospital's own conditions. PMID:23274816

  10. Density-matrix based determination of low-energy model Hamiltonians from ab initio wavefunctions

    SciTech Connect

    Changlani, Hitesh J.; Zheng, Huihuo; Wagner, Lucas K.

    2015-09-14

    We propose a way of obtaining effective low energy Hubbard-like model Hamiltonians from ab initio quantum Monte Carlo calculations for molecular and extended systems. The Hamiltonian parameters are fit to best match the ab initio two-body density matrices and energies of the ground and excited states, and thus we refer to the method as ab initio density matrix based downfolding. For benzene (a finite system), we find good agreement with experimentally available energy gaps without using any experimental inputs. For graphene, a two dimensional solid (extended system) with periodic boundary conditions, we find the effective on-site Hubbard U{sup ∗}/t to be 1.3 ± 0.2, comparable to a recent estimate based on the constrained random phase approximation. For molecules, such parameterizations enable calculation of excited states that are usually not accessible within ground state approaches. For solids, the effective Hamiltonian enables large-scale calculations using techniques designed for lattice models.

  11. Matrix sublimation method for the formation of high-density amorphous ice

    NASA Astrophysics Data System (ADS)

    Kouchi, A.; Hama, T.; Kimura, Y.; Hidaka, H.; Escribano, R.; Watanabe, N.

    2016-08-01

    A novel method for the formation of amorphous ice involving matrix sublimation has been developed. A CO-rich CO:H2O mixed ice was deposited at 8-10 K under ultra-high vacuum condition, which was then allowed to warm. After the sublimation of matrix CO at 35 K, amorphous ice remained. The amorphous ice formed exhibits a highly porous microscale texture; however, it also rather exhibits a density similar to that of high-density amorphous ice formed under high pressure. Furthermore, unlike conventional vapor-deposited amorphous ice, the amorphous ice is stable up to 140 K, where it transforms directly to cubic ice Ic.

  12. Extracellular matrix density regulates the rate of neovessel growth and branching in sprouting angiogenesis.

    PubMed

    Edgar, Lowell T; Underwood, Clayton J; Guilkey, James E; Hoying, James B; Weiss, Jeffrey A

    2014-01-01

    Angiogenesis is regulated by the local microenvironment, including the mechanical interactions between neovessel sprouts and the extracellular matrix (ECM). However, the mechanisms controlling the relationship of mechanical and biophysical properties of the ECM to neovessel growth during sprouting angiogenesis are just beginning to be understood. In this research, we characterized the relationship between matrix density and microvascular topology in an in vitro 3D organ culture model of sprouting angiogenesis. We used these results to design and calibrate a computational growth model to demonstrate how changes in individual neovessel behavior produce the changes in vascular topology that were observed experimentally. Vascularized gels with higher collagen densities produced neovasculatures with shorter vessel lengths, less branch points, and reduced network interconnectivity. The computational model was able to predict these experimental results by scaling the rates of neovessel growth and branching according to local matrix density. As a final demonstration of utility of the modeling framework, we used our growth model to predict several scenarios of practical interest that could not be investigated experimentally using the organ culture model. Increasing the density of the ECM significantly reduced angiogenesis and network formation within a 3D organ culture model of angiogenesis. Increasing the density of the matrix increases the stiffness of the ECM, changing how neovessels are able to deform and remodel their surroundings. The computational framework outlined in this study was capable of predicting this observed experimental behavior by adjusting neovessel growth rate and branching probability according to local ECM density, demonstrating that altering the stiffness of the ECM via increasing matrix density affects neovessel behavior, thereby regulated vascular topology during angiogenesis. PMID:24465500

  13. Alternative Approaches to High Energy Density Fusion

    NASA Astrophysics Data System (ADS)

    Hammer, J.

    2016-03-01

    This paper explores selected approaches to High Energy Density (HED) fusion, beginning with discussion of ignition requirements at the National Ignition Facility (NIF). The needed improvements to achieve ignition are closely tied to the ability to concentrate energy in the implosion, manifested in the stagnation pressure, Pstag . The energy that must be assembled in the imploded state to ignite varies roughly as Pstag -2, so among other requirements, there is a premium on reaching higher Pstag to achieve ignition with the available laser energy. The U.S. inertial confinement fusion program (ICF) is pursuing higher Pstag on NIF through improvements to capsule stability and symmetry. One can argue that recent experiments place an approximate upper bound on the ultimate ignition energy requirement. Scaling the implosions consistently in spatial, temporal and energy scales shows that implosions of the demonstrated quality ignite robustly at 9-15 times the current energy of NIF. While lasers are unlikely to reach that bounding energy, it appears that pulsed-power sources could plausibly do so, giving a range of paths forward for ICF depending on success in improving energy concentration. In this paper, I show the scaling arguments then discuss topics from my own involvement in HED fusion. The recent Viewfactor experiments at NIF have shed light on both the observed capsule drive deficit and errors in the detailed modelling of hohlraums. The latter could be important factors in the inability to achieve the needed symmetry and energy concentration. The paper then recounts earlier work in Fast Ignition and the uses of pulsed- power for HED and fusion applications. It concludes with a description of a method for improving pulsed-power driven hohlraums that could potentially provide a factor of 10 in energy at NIF-like drive conditions and reach the energy bound for indirect drive ICF.

  14. Matrix algebra approach to Gabor-type image representation

    NASA Astrophysics Data System (ADS)

    Zibulski, Meir; Zeevi, Yehoshua Y.

    1993-10-01

    Properties of basis functions which constitute a finite scheme of discrete Gabor representation are investigated. The approach is based on the concept of frames and utilizes the Piecewise Finite Zak Transform (PFZT). The frame operator associated with the Gabor-type frame is examined by representing it as a matrix-values function in the PFZT domain. The frame property of the Gabor representation functions are examined in relation to the properties of the matrix-valued function. The frame bounds are calculated by means of the eignevalues of the matrix-valued function, and the dual frame, which is used in calculation of the expansion coefficients, is expressed by means of the inverse matrix. DFT-based algorithms for computation of the expansion coefficients, and for the reconstruction of signals from these coefficients are generalized for the case of oversampling of the Gabor space. It is illustrated by an example that a better reconstruction is obtained in from the same number of coefficients in the case of oversampling.

  15. Progressive fracture of polymer matrix composite structures: A new approach

    NASA Technical Reports Server (NTRS)

    Chamis, C. C.; Murthy, P. L. N.; Minnetyan, L.

    1992-01-01

    A new approach independent of stress intensity factors and fracture toughness parameters has been developed and is described for the computational simulation of progressive fracture of polymer matrix composite structures. The damage stages are quantified based on physics via composite mechanics while the degradation of the structural behavior is quantified via the finite element method. The approach account for all types of composite behavior, structures, load conditions, and fracture processes starting from damage initiation, to unstable propagation and to global structural collapse. Results of structural fracture in composite beams, panels, plates, and shells are presented to demonstrate the effectiveness and versatility of this new approach. Parameters and guidelines are identified which can be used as criteria for structural fracture, inspection intervals, and retirement for cause. Generalization to structures made of monolithic metallic materials are outlined and lessons learned in undertaking the development of new approaches, in general, are summarized.

  16. Kinetic equations for a density matrix describing nonlinear effects in spectral line wings

    SciTech Connect

    Parkhomenko, A. I. Shalagin, A. M.

    2011-11-15

    Kinetic quantum equations are derived for a density matrix with collision integrals describing nonlinear effects in spectra line wings. These equations take into account the earlier established inequality of the spectral densities of Einstein coefficients for absorption and stimulated radiation emission by a two-level quantum system in the far wing of a spectral line in the case of frequent collisions. The relationship of the absorption and stimulated emission probabilities with the characteristics of radiation and an elementary scattering event is found.

  17. A transition matrix approach to the Davenport gryo calibration scheme

    NASA Technical Reports Server (NTRS)

    Natanson, G. A.

    1998-01-01

    The in-flight gyro calibration scheme commonly used by NASA Goddard Space Flight Center (GSFC) attitude ground support teams closely follows an original version of the Davenport algorithm developed in the late seventies. Its basic idea is to minimize the least-squares differences between attitudes gyro- propagated over the course of a maneuver and those determined using post- maneuver sensor measurements. The paper represents the scheme in a recursive form by combining necessary partials into a rectangular matrix, which is propagated in exactly the same way as a Kalman filters square transition matrix. The nontrivial structure of the propagation matrix arises from the fact that attitude errors are not included in the state vector, and therefore their derivatives with respect to estimated a parameters do not appear in the transition matrix gyro defined in the conventional way. In cases when the required accuracy can be achieved by a single iteration, representation of the Davenport gyro calibration scheme in a recursive form allows one to discard each gyro measurement immediately after it was used to propagate the attitude and state transition matrix. Another advantage of the new approach is that it utilizes the same expression for the error sensitivity matrix as that used by the Kalman filter. As a result the suggested modification of the Davenport algorithm made it possible to reuse software modules implemented in the Kalman filter estimator, where both attitude errors and gyro calibration parameters are included in the state vector. The new approach has been implemented in the ground calibration utilities used to support the Tropical Rainfall Measuring Mission (TRMM). The paper analyzes some preliminary results of gyro calibration performed by the TRMM ground attitude support team. It is demonstrated that an effect of the second iteration on estimated values of calibration parameters is negligibly small, and therefore there is no need to store processed gyro data

  18. Analysis of gene set using shrinkage covariance matrix approach

    NASA Astrophysics Data System (ADS)

    Karjanto, Suryaefiza; Aripin, Rasimah

    2013-09-01

    Microarray methodology has been exploited for different applications such as gene discovery and disease diagnosis. This technology is also used for quantitative and highly parallel measurements of gene expression. Recently, microarrays have been one of main interests of statisticians because they provide a perfect example of the paradigms of modern statistics. In this study, the alternative approach to estimate the covariance matrix has been proposed to solve the high dimensionality problem in microarrays. The extension of traditional Hotelling's T2 statistic is constructed for determining the significant gene sets across experimental conditions using shrinkage approach. Real data sets were used as illustrations to compare the performance of the proposed methods with other methods. The results across the methods are consistent, implying that this approach provides an alternative to existing techniques.

  19. Quantum kinetic energy densities: An operational approach

    SciTech Connect

    Muga, J.G.; Seidel, D.; Hegerfeldt, G.C.

    2005-04-15

    We propose and investigate a procedure to measure, at least in principle, a positive quantum version of the local kinetic energy density. This procedure is based, under certain idealized limits, on the detection rate of photons emitted by moving atoms which are excited by a localized laser beam. The same type of experiment, but in different limits, can also provide other non-positive-definite versions of the kinetic energy density. A connection with quantum arrival time distributions is discussed.

  20. Reduced-density-matrix spectrum and block entropy of permutationally invariant many-body systems.

    PubMed

    Salerno, Mario; Popkov, Vladislav

    2010-07-01

    Spectral properties of the reduced density matrix (RDM) of permutational invariant quantum many-body systems are investigated. The RDM block diagonalization which accounts for all symmetries of the Hamiltonian is achieved. The analytical expression of the RDM spectrum is provided for arbitrary parameters and rigorously proved in the thermodynamical limit. The existence of several sum rules and recurrence relations among RDM eigenvalues is also demonstrated and the distribution function of RDM eigenvalues (including degeneracies) characterized. In particular, we prove that the distribution function approaches a two-dimensional Gaussian in the limit of large subsystem sizes n>1. As a physical application we discuss the von Neumann entropy (VNE) of a block of size n for a system of hard-core bosons on a complete graph, as a function of n and of the temperature T. The occurrence of a crossover of VNE from purely logarithmic behavior at T=0 to a purely linear behavior in n for T≥Tc, is demonstrated. PMID:20866600

  1. Density-matrix Chern insulators: Finite-temperature generalization of topological insulators

    NASA Astrophysics Data System (ADS)

    Rivas, A.; Viyuela, O.; Martin-Delgado, M. A.

    2013-10-01

    Thermal noise can destroy topological insulators (TI). However, we demonstrate how TIs can be made stable in dissipative systems. To that aim, we introduce the notion of band Liouvillian as the dissipative counterpart of band Hamiltonian, and show a method to evaluate the topological order of its steady state. This is based on a generalization of the Chern number valid for general mixed states (referred to as density-matrix Chern value), which witnesses topological order in a system coupled to external noise. Additionally, we study its relation with the electrical conductivity at finite temperature, which is not a topological property. Nonetheless, the density-matrix Chern value represents the part of the conductivity which is topological due to the presence of quantum mixed edge states at finite temperature. To make our formalism concrete, we apply these concepts to the two-dimensional Haldane model in the presence of thermal dissipation, but our results hold for arbitrary dimensions and density matrices.

  2. Infections on Temporal Networks—A Matrix-Based Approach

    PubMed Central

    Koher, Andreas; Lentz, Hartmut H. K.; Hövel, Philipp; Sokolov, Igor M.

    2016-01-01

    We extend the concept of accessibility in temporal networks to model infections with a finite infectious period such as the susceptible-infected-recovered (SIR) model. This approach is entirely based on elementary matrix operations and unifies the disease and network dynamics within one algebraic framework. We demonstrate the potential of this formalism for three examples of networks with high temporal resolution: networks of social contacts, sexual contacts, and livestock-trade. Our investigations provide a new methodological framework that can be used, for instance, to estimate the epidemic threshold, a quantity that determines disease parameters, for which a large-scale outbreak can be expected. PMID:27035128

  3. Infections on Temporal Networks--A Matrix-Based Approach.

    PubMed

    Koher, Andreas; Lentz, Hartmut H K; Hövel, Philipp; Sokolov, Igor M

    2016-01-01

    We extend the concept of accessibility in temporal networks to model infections with a finite infectious period such as the susceptible-infected-recovered (SIR) model. This approach is entirely based on elementary matrix operations and unifies the disease and network dynamics within one algebraic framework. We demonstrate the potential of this formalism for three examples of networks with high temporal resolution: networks of social contacts, sexual contacts, and livestock-trade. Our investigations provide a new methodological framework that can be used, for instance, to estimate the epidemic threshold, a quantity that determines disease parameters, for which a large-scale outbreak can be expected. PMID:27035128

  4. A Quasi-Likelihood Approach to Nonnegative Matrix Factorization.

    PubMed

    Devarajan, Karthik; Cheung, Vincent C K

    2016-08-01

    A unified approach to nonnegative matrix factorization based on the theory of generalized linear models is proposed. This approach embeds a variety of statistical models, including the exponential family, within a single theoretical framework and provides a unified view of such factorizations from the perspective of quasi-likelihood. Using this framework, a family of algorithms for handling signal-dependent noise is developed and its convergence proved using the expectation-maximization algorithm. In addition, a measure to evaluate the goodness of fit of the resulting factorization is described. The proposed methods allow modeling of nonlinear effects using appropriate link functions and are illustrated using an application in biomedical signal processing. PMID:27348511

  5. Long-range density-matrix-functional theory: Application to a modified homogeneous electron gas

    SciTech Connect

    Pernal, Katarzyna

    2010-05-15

    We propose a method that employs functionals of the one-electron reduced density matrix (density matrix) to capture long-range effects of electron correlation. The complementary short-range regime is treated with density functionals. In an effort to find approximations for the long-range density-matrix functional, a modified power functional is applied to the homogeneous electron gas with Coulomb interactions replaced by their corresponding long-range counterparts. For the power {beta}=1/2 and the range-separation parameter {omega}=1/r{sub s}, the functional reproduces the correlation and the kinetic correlation energies with a remarkable accuracy for intermediate and large values of r{sub s}. Analysis of the Euler equation corresponding to this functional reveals correct r{sub s} expansion of the correlation energy in the limit of large r{sub s}. The first expansion coefficient is in very good agreement with that obtained from the modified Wigner-Seitz model.

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

    NASA Astrophysics Data System (ADS)

    Saitow, Masaaki; Kurashige, Yuki; Yanai, Takeshi

    2013-07-01

    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.

  7. Coherent nonlinear optical studies of elementary processes in biological complexes: diagrammatic techniques based on the wave function versus the density matrix

    PubMed Central

    Biggs, Jason D.; Voll, Judith A.; Mukamel, Shaul

    2012-01-01

    Two types of diagrammatic approaches for the design and simulation of nonlinear optical experiments (closed-time path loops based on the wave function and double-sided Feynman diagrams for the density matrix) are presented and compared. We give guidelines for the assignment of relevant pathways and provide rules for the interpretation of existing nonlinear experiments in carotenoids. PMID:22753822

  8. Conditions for Describing Triplet States in Reduced Density Matrix Functional Theory.

    PubMed

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

    2016-06-14

    We consider necessary conditions for the one-body reduced density matrix (1RDM) to correspond to a triplet wave function of a two-electron system. The conditions concern the occupation numbers and are different for the high spin projections, Sz = ±1, and the Sz = 0 projection. Hence, they can be used to test if an approximate 1RDM functional yields the same energies for both projections. We employ these conditions in reduced density matrix functional theory calculations for the triplet excitations of two-electron systems. In addition, we propose that these conditions can be used in the calculation of triplet states of systems with more than two electrons by restricting the active space. We assess this procedure in calculations for a few atomic and molecular systems. We show that the quality of the optimal 1RDMs improves by applying the conditions in all the cases we studied. PMID:27171683

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

    NASA Astrophysics Data System (ADS)

    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.

  10. Computation of the high temperature Coulomb density matrix in periodic boundary conditions

    NASA Astrophysics Data System (ADS)

    Militzer, B.

    2016-07-01

    The high temperature many-body density matrix is fundamental to path integral computation. The pair approximation, where the interaction part is written as a product of pair density matrices, is commonly used and is accurate to order τ2, where τ is the step size in the imaginary time. Here we present a method for systems with Coulomb interactions in periodic boundary conditions that consistently treats the all interactions with the same level of accuracy. It is shown that this leads to a more accurate high temperature solution of the Bloch equation. The method is applied to many-body simulation and tests for the isolated hydrogen atom and molecule are presented.

  11. Derivation of the density matrix of a single photon produced in parametric down-conversion

    SciTech Connect

    Kolenderski, Piotr; Wasilewski, Wojciech

    2009-07-15

    We discuss an effective numerical method of density matrix determination of fiber coupled single photon generated in process of spontaneous parametric down conversion in type I noncollinear configuration. The presented theory has been successfully applied in case of source utilized to demonstrate the experimental characterization of spectral state of single photon, what was reported in Wasilewski, Kolenderski, and Frankowski [Phys. Rev. Lett. 99, 123601 (2007)].

  12. Matrix density effects on the mechanical properties of SiC/RBSN composites

    NASA Technical Reports Server (NTRS)

    Bhatt, Ramakrishna T.; Kiser, James 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.

  13. Two functions of the density matrix and their relation to the chemical bond

    NASA Astrophysics Data System (ADS)

    Schmider, Hartmut L.; Becke, Axel D.

    2002-02-01

    We examine and compare two previously introduced functions of the one-particle density matrix that are suitable to represent its off-diagonal structure in a condensed form and that have illustrative connections to the nature of the chemical bond. One of them, the Localized-Orbital Locator (LOL) [J. Molec. Struct. (THEOCHEM) 527, 51 (2000)], is based only on the noninteracting kinetic-energy density τ and the charge density ρ at a point, and gives an intuitive measure of the relative speed of electrons in its vicinity. Alternatively, LOL focuses on regions that are dominated by single localized orbitals. The other one, the Parity Function P [J. Chem. Phys. 105, 11134 (1996)], is a section through the Wigner phase-space function at zero momentum, and contains information about the phase of the interference of atomiclike orbital contributions from bound centers. In this paper, we discuss the way in which these functions condense information in the density matrix, and illustrate on a variety of examples of unusual chemical bonds how they can help to understand the nature of "covalence."

  14. Density hysteresis of heavy water confined in a nanoporous silica matrix

    SciTech Connect

    Zhang, Yang; Faraone, Antonio; Kamitakahara, William; Liu, Kao-Hsiang; Mou, Chung-Yuan; Leao, Juscelino B; Chang, Sung C; Chen, Sow-hsin H

    2011-01-01

    A neutron scattering technique was developed to measure the density of heavy water confined in a nanoporous silica matrix in a temperature-pressure range, from 300 to 130 K and from 1 to 2,900 bars, where bulk water will crystalize. We observed a prominent hysteresis phenomenon in the measured density profiles between warming and cooling scans above 1,000 bars. We inter- pret this hysteresis phenomenon as support (although not a proof) of the hypothetical existence of a first-order liquid liquid phase transition of water that would exist in the macroscopic system if crystallization could be avoided in the relevant phase region. Moreover, the density data we obtained for the confined heavy water under these conditions are valuable to large communities in biology and earth and planetary sciences interested in phenomena in which nanometer-sized water layers are involved.

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

    SciTech Connect

    Roemelt, Michael

    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.

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

    NASA Astrophysics Data System (ADS)

    Roemelt, Michael

    2015-07-01

    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.

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

    PubMed

    Roemelt, Michael

    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. PMID:26233112

  18. Equilibrium-reduced density matrix formulation: Influence of noise, disorder, and temperature on localization in excitonic systems

    NASA Astrophysics Data System (ADS)

    Moix, Jeremy M.; Zhao, Yang; Cao, Jianshu

    2012-03-01

    An exact method to compute the entire equilibrium-reduced density matrix for systems characterized by a system-bath Hamiltonian is presented. The approach is based upon a stochastic unraveling of the influence functional that appears in the imaginary time path integral formalism of quantum statistical mechanics. This method is then applied to study the effects of thermal noise, static disorder, and temperature on the coherence length in excitonic systems. As representative examples of biased and unbiased systems, attention is focused on the well-characterized complexes of the Fenna-Matthews-Olson (FMO) protein and the light harvesting complex of purple bacteria, LH2, respectively. Due to the bias, FMO is completely localized in the site basis at low temperatures, whereas LH2 is completely delocalized. In the latter, the presence of static disorder leads to a plateau in the coherence length at low temperature that becomes increasingly pronounced with increasing strength of the disorder. The introduction of noise, however, precludes this effect. In biased systems, it is shown that the environment may increase the coherence length, but only decrease that of unbiased systems. Finally it is emphasized that for typical values of the environmental parameters in light harvesting systems, the system and bath are entangled at equilibrium in the single excitation manifold. That is, the density matrix cannot be described as a product state as is often assumed, even at room temperature. The reduced density matrix of LH2 is shown to be in precise agreement with the steady state limit of previous exact quantum dynamics calculations.

  19. Controlled-surface-wettability-based fabrication of hydrogel substrates with matrix tethering density variations

    NASA Astrophysics Data System (ADS)

    Rahman, Md. Mahmudur; Lee, Donghee; Bhagirath, Divya; Zhao, Xiangshan; Band, Vimla; Ryu, Sangjin

    2014-03-01

    It is widely accepted that cells behave differently responding to the stiffness of extracellular matrix (ECM). Such observations were made by culturing cells on hydrogel substrates of tunable stiffness. However, it was recently proposed that cells actually sense how strongly they are tethered to ECM, not the local stiffness of ECM. To investigate the hypothesis, we develop constant-stiffness hydrogel substrates with varying matrix tethering density (the number of anchoring sites between the gel and the ECM protein molecules). We fabricate polyacrylamide gel of static stiffness and conjugate ECM proteins to the gel using a cross-linker. When treating the gel with the cross-linker, we control positioning of cross-linker solutions with different concentrations using superhydrophobic barriers on glass, functionalize the gel by pressing it to the aligned cross-linker solutions, and conjugate an ECM protein of constant concentration to the gel. We expect that the gel will be functionalized to different degrees depending on the concentration distribution of the cross-linker and thus the gel will have variations of matrix tethering density even with constant ECM protein concentration. We acknowledge support from Bioengineering for Human Health grant of UNL-UNMC.

  20. Extending the range of real time density matrix renormalization group simulations

    NASA Astrophysics Data System (ADS)

    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 ψ(t) = < ψ | A(t) | ψ > . This includes quantum quenches. The generalization to (non-)thermal mixed state dynamics 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.

  1. Efficient parallel linear scaling construction of the density matrix for Born-Oppenheimer molecular dynamics.

    PubMed

    Mniszewski, S M; Cawkwell, M J; Wall, M E; Mohd-Yusof, J; Bock, N; Germann, T C; Niklasson, A M N

    2015-10-13

    We present an algorithm for the calculation of the density matrix that for insulators scales linearly with system size and parallelizes efficiently on multicore, shared memory platforms with small and controllable numerical errors. The algorithm is based on an implementation of the second-order spectral projection (SP2) algorithm [ Niklasson, A. M. N. Phys. Rev. B 2002 , 66 , 155115 ] in sparse matrix algebra with the ELLPACK-R data format. We illustrate the performance of the algorithm within self-consistent tight binding theory by total energy calculations of gas phase poly(ethylene) molecules and periodic liquid water systems containing up to 15,000 atoms on up to 16 CPU cores. We consider algorithm-specific performance aspects, such as local vs nonlocal memory access and the degree of matrix sparsity. Comparisons to sparse matrix algebra implementations using off-the-shelf libraries on multicore CPUs, graphics processing units (GPUs), and the Intel many integrated core (MIC) architecture are also presented. The accuracy and stability of the algorithm are illustrated with long duration Born-Oppenheimer molecular dynamics simulations of 1000 water molecules and a 303 atom Trp cage protein solvated by 2682 water molecules. PMID:26574255

  2. Adiabatic approximation in time-dependent reduced-density-matrix functional theory

    SciTech Connect

    Requist, Ryan; Pankratov, Oleg

    2010-04-15

    With the aim of describing real-time electron dynamics, we introduce an adiabatic approximation for the equation of motion of the one-body reduced density matrix (one-matrix). The eigenvalues of the one-matrix, which represent the occupation numbers of single-particle orbitals, are obtained from the constrained minimization of the instantaneous ground-state energy functional rather than from their dynamical equations. The performance of the approximation vis-a-vis nonadiabatic effects is assessed in real-time simulations of a two-site Hubbard model. Due to Landau-Zener-type transitions, the system evolves into a nonstationary state with persistent oscillations in the observables. The amplitude of the oscillations displays a strongly nonmonotonic dependence on the strength of the electron-electron interaction and the rate of variation of the external potential. We interpret an associated resonance behavior in the phase of the oscillations in terms of 'scattering' with spectator energy levels. To clarify the motivation for the minimization condition, we derive a sequence of energy functionals E{sub v}{sup (n)}, for which the corresponding sequence of minimizing one-matrices is asymptotic to the exact one-matrix in the adiabatic limit.

  3. Internal one-particle density matrix for Bose-Einstein condensates with finite number of particles in a harmonic potential

    SciTech Connect

    Yamada, Taiichi; Funaki, Yasuro; Horiuchi, Hisashi; Roepke, Gerd; Schuck, Peter; Tohsaki, Akihiro

    2009-05-15

    Investigations on the internal one-particle density matrix in the case of Bose-Einstein condensates with a finite number (N) of particles in a harmonic potential are performed. We solve the eigenvalue problem of the Pethick-Pitaevskii-type internal density matrix and find a fragmented condensate. On the contrary the condensate Jacobi-type internal density matrix gives complete condensation into a single state. The internal one-particle density matrix is, therefore, shown to be different in general for different choices of the internal coordinate system. We propose two physically motivated criteria for the choice of the adequate coordinate systems that give us a unique answer for the internal one-particle density matrix. One criterion is that in the infinite particle number limit (N={infinity}) the internal one-particle density matrix should have the same eigenvalues and eigenfunctions as those of the corresponding ideal Bose-Einstein condensate in the laboratory frame. The other criterion is that the coordinate of the internal one-particle density matrix should be orthogonal to the remaining (N-2) internal coordinates, though the (N-2) coordinates, in general, do not need to be mutually orthogonal. This second criterion is shown to imply the first criterion. It is shown that the internal Jacobi coordinate system satisfies these two criteria while the internal coordinate system adopted by Pethick and Pitaevskii for the construction of the internal one-particle density matrix does not. It is demonstrated that these two criteria uniquely determine the internal one-particle density matrix that is identical to that calculated with the Jacobi coordinates. The relevance of this work concerning {alpha}-particle condensates in nuclei, as well as bosonic atoms in traps, is pointed out.

  4. An approach to fast fits of the unintegrated gluon density

    SciTech Connect

    Knutsson, Albert; Bacchetta, Alessandro; Kutak, Krzyzstof; Jung, Hannes

    2009-01-01

    An approach to fast fits of the unintegrated gluon density has been developed and used to determine the unintegrated gluon density by fits to deep inelastic scatting di-jet data from HERA. The fitting method is based on the determination of the parameter dependence by help of interpolating between grid points in the parameter-observable space before the actual fit is performed.

  5. Iterative solutions to the steady-state density matrix for optomechanical systems.

    PubMed

    Nation, P D; Johansson, J R; Blencowe, M P; Rimberg, A J

    2015-01-01

    We present a sparse matrix permutation from graph theory that gives stable incomplete lower-upper preconditioners necessary for iterative solutions to the steady-state density matrix for quantum optomechanical systems. This reordering is efficient, adding little overhead to the computation, and results in a marked reduction in both memory and runtime requirements compared to other solution methods, with performance gains increasing with system size. Either of these benchmarks can be tuned via the preconditioner accuracy and solution tolerance. This reordering optimizes the condition number of the approximate inverse and is the only method found to be stable at large Hilbert space dimensions. This allows for steady-state solutions to otherwise intractable quantum optomechanical systems. PMID:25679739

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

    NASA Astrophysics Data System (ADS)

    Chen, Xin

    2014-04-01

    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.

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

    SciTech Connect

    Chen, Xin

    2014-04-21

    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.

  8. The reduced density matrix method for electronic structure calculations and the role of three-index representability conditions.

    PubMed

    Zhao, Zhengji; Braams, Bastiaan J; Fukuda, Mituhiro; Overton, Michael L; Percus, Jerome K

    2004-02-01

    The variational approach for electronic structure based on the two-body reduced density matrix is studied, incorporating two representability conditions beyond the previously used P, Q, and G conditions. The additional conditions (called T1 and T2 here) are implicit in the work of Erdahl [Int. J. Quantum Chem. 13, 697 (1978)] and extend the well-known three-index diagonal conditions also known as the Weinhold-Wilson inequalities. The resulting optimization problem is a semidefinite program, a convex optimization problem for which computational methods have greatly advanced during the past decade. Formulating the reduced density matrix computation using the standard dual formulation of semidefinite programming, as opposed to the primal one, results in substantial computational savings and makes it possible to study larger systems than was done previously. Calculations of the ground state energy and the dipole moment are reported for 47 different systems, in each case using an STO-6G basis set and comparing with Hartree-Fock, singly and doubly substituted configuration interaction, Brueckner doubles (with triples), coupled cluster singles and doubles with perturbational treatment of triples, and full configuration interaction calculations. It is found that the use of the T1 and T2 conditions gives a significant improvement over just the P, Q, and G conditions, and provides in all cases that we have studied more accurate results than the other mentioned approximations. PMID:15268347

  9. Self-consistent calculation of dephasing in quantum cascade structures within a density matrix method

    NASA Astrophysics Data System (ADS)

    Freeman, Will

    2016-05-01

    Dephasing in terahertz quantum cascade structures is studied within a density matrix formalism. We self-consistently calculate the pure dephasing time from the intrasubband interactions within the upper and lower lasing states. Interface roughness and ionized impurity scattering interactions are included in the calculation. Dephasing times are shown to be consistent with measured spontaneous emission spectra, and the lattice temperature dependence of the device output power is consistent with experiment. The importance of including multiple optical transitions when a lower miniband continuum is present and the resulting multi-longitudinal modes within the waveguide resonant cavity are also shown.

  10. Communication: Active space decomposition with multiple sites: Density matrix renormalization group algorithm

    SciTech Connect

    Parker, Shane M.; Shiozaki, Toru

    2014-12-07

    We extend the active space decomposition method, recently developed by us, to more than two active sites using the density matrix renormalization group algorithm. The fragment wave functions are described by complete or restricted active-space wave functions. Numerical results are shown on a benzene pentamer and a perylene diimide trimer. It is found that the truncation errors in our method decrease almost exponentially with respect to the number of renormalization states M, allowing for numerically exact calculations (to a few μE{sub h} or less) with M = 128 in both cases. This rapid convergence is because the renormalization steps are used only for the interfragment electron correlation.

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

    SciTech Connect

    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.

  12. A practical guide to density matrix embedding theory in quantum chemistry

    DOE PAGESBeta

    Wouters, Sebastian; Jimenez-Hoyos, Carlos A.; Sun, Qiming; Chan, Garnet K.-L.

    2016-05-09

    Density matrix embedding theory (DMET) (Knizia, G.; Chan, G. K.-L. Phys. Rev. Lett. 2012, 109, 186404) provides a theoretical framework to treat finite fragments in the presence of a surrounding molecular or bulk environment, even when there is significant correlation or entanglement between the two. In this work, we give a practically oriented and explicit description of the numerical and theoretical formulation of DMET. We also describe in detail how to perform self-consistent DMET optimizations. Furthermore, we explore different embedding strategies with and without a self-consistency condition in hydrogen rings, beryllium rings, and a sample SN2 reaction.

  13. Spin Density Matrix Elements from {rho}{sup 0} and {phi} Meson Electroproduction at HERMES

    SciTech Connect

    Borissov, A.

    2009-03-23

    Exclusive production of {rho}{sup 0} and {phi} mesons on hydrogen and deuterium targets is studied in the HERMES kinematic region 1density matrix elements are presented. Violation of s-Channel Helicity Conservation is observed through several non-zero values of SDMEs for {rho}{sup 0}, but not for {phi}. In exclusive {rho}{sup 0} production on the proton an indication is observed of a contribution of unnatural-parity exchange amplitudes, for which the dependence on Q{sup 2} and t' is shown.

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

    NASA Astrophysics Data System (ADS)

    Marianski, B.; Terkulov, A.

    2014-03-01

    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.

  15. A cantilever-free approach to dot-matrix nanoprinting

    PubMed Central

    Brown, Keith A.; Eichelsdoerfer, Daniel J.; Shim, Wooyoung; Rasin, Boris; Radha, Boya; Liao, Xing; Schmucker, Abrin L.; Liu, Guoliang; Mirkin, Chad A.

    2013-01-01

    Scanning probe lithography (SPL) is a promising candidate approach for desktop nanofabrication, but trade-offs in throughput, cost, and resolution have limited its application. The recent development of cantilever-free scanning probe arrays has allowed researchers to define nanoscale patterns in a low-cost and high-resolution format, but with the limitation that these are duplication tools where each probe in the array creates a copy of a single pattern. Here, we report a cantilever-free SPL architecture that can generate 100 nanometer-scale molecular features using a 2D array of independently actuated probes. To physically actuate a probe, local heating is used to thermally expand the elastomeric film beneath a single probe, bringing it into contact with the patterning surface. Not only is this architecture simple and scalable, but it addresses fundamental limitations of 2D SPL by allowing one to compensate for unavoidable imperfections in the system. This cantilever-free dot-matrix nanoprinting will enable the construction of surfaces with chemical functionality that is tuned across the nano- and macroscales. PMID:23861495

  16. A cantilever-free approach to dot-matrix nanoprinting.

    PubMed

    Brown, Keith A; Eichelsdoerfer, Daniel J; Shim, Wooyoung; Rasin, Boris; Radha, Boya; Liao, Xing; Schmucker, Abrin L; Liu, Guoliang; Mirkin, Chad A

    2013-08-01

    Scanning probe lithography (SPL) is a promising candidate approach for desktop nanofabrication, but trade-offs in throughput, cost, and resolution have limited its application. The recent development of cantilever-free scanning probe arrays has allowed researchers to define nanoscale patterns in a low-cost and high-resolution format, but with the limitation that these are duplication tools where each probe in the array creates a copy of a single pattern. Here, we report a cantilever-free SPL architecture that can generate 100 nanometer-scale molecular features using a 2D array of independently actuated probes. To physically actuate a probe, local heating is used to thermally expand the elastomeric film beneath a single probe, bringing it into contact with the patterning surface. Not only is this architecture simple and scalable, but it addresses fundamental limitations of 2D SPL by allowing one to compensate for unavoidable imperfections in the system. This cantilever-free dot-matrix nanoprinting will enable the construction of surfaces with chemical functionality that is tuned across the nano- and macroscales. PMID:23861495

  17. A new approach for estimating the density of liquids.

    PubMed

    Sakagami, T; Fuchizaki, K; Ohara, K

    2016-10-01

    We propose a novel approach with which to estimate the density of liquids. The approach is based on the assumption that the systems would be structurally similar when viewed at around the length scale (inverse wavenumber) of the first peak of the structure factor, unless their thermodynamic states differ significantly. The assumption was implemented via a similarity transformation to the radial distribution function to extract the density from the structure factor of a reference state with a known density. The method was first tested using two model liquids, and could predict the densities within an error of several percent unless the state in question differed significantly from the reference state. The method was then applied to related real liquids, and satisfactory results were obtained for predicted densities. The possibility of applying the method to amorphous materials is discussed. PMID:27494268

  18. Large-Scale Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Methods.

    PubMed

    Fosso-Tande, Jacob; Nguyen, Truong-Son; Gidofalvi, Gergely; DePrince, A Eugene

    2016-05-10

    A large-scale implementation of the complete active space self-consistent field (CASSCF) method is presented. The active space is described using the variational two-electron reduced-density-matrix (v2RDM) approach, and the algorithm is applicable to much larger active spaces than can be treated using configuration-interaction-driven methods. Density fitting or Cholesky decomposition approximations to the electron repulsion integral tensor allow for the simultaneous optimization of large numbers of external orbitals. We have tested the implementation by evaluating singlet-triplet energy gaps in the linear polyacene series and two dinitrene biradical compounds. For the acene series, we report computations that involve active spaces consisting of as many as 50 electrons in 50 orbitals and the simultaneous optimization of 1892 orbitals. For the dinitrene compounds, we find that the singlet-triplet gaps obtained from v2RDM-driven CASSCF with partial three-electron N-representability conditions agree with those obtained from configuration-interaction-driven approaches to within one-third of 1 kcal mol(-1). When enforcing only the two-electron N-representability conditions, v2RDM-driven CASSCF yields less accurate singlet-triplet energy gaps in these systems, but the quality of the results is still far superior to those obtained from standard single-reference approaches. PMID:27065086

  19. Separability Criterion for Arbitrary Multipartite Pure State Based on the Rank of Reduced Density Matrix

    NASA Astrophysics Data System (ADS)

    Zhao, Chao; Yang, Guo-wu; Li, Xiao-yu

    2016-09-01

    Nowadays, there are plenty of separability criteria which are used to detect entanglement. Many of them are limited to apply for some cases. In this paper, we propose a separability criterion for arbitrary multipartite pure state which is based on the rank of reduced density matrix. It is proved that the rank of reduced density matrices of a multipartite state is closely related to entanglement. In fact it can be used to characterize entanglement. Our separability criterion is a necessary and sufficient condition for detecting entanglement. Furthermore, it is able to help us find the completely separable form of a multipartite pure state according to some explicit examples. Finally it demonstrates that our method are more suitable for some specific case. Our separability criterion are simple to understand and it is operational.

  20. Separability Criterion for Arbitrary Multipartite Pure State Based on the Rank of Reduced Density Matrix

    NASA Astrophysics Data System (ADS)

    Zhao, Chao; Yang, Guo-wu; Li, Xiao-yu

    2016-04-01

    Nowadays, there are plenty of separability criteria which are used to detect entanglement. Many of them are limited to apply for some cases. In this paper, we propose a separability criterion for arbitrary multipartite pure state which is based on the rank of reduced density matrix. It is proved that the rank of reduced density matrices of a multipartite state is closely related to entanglement. In fact it can be used to characterize entanglement. Our separability criterion is a necessary and sufficient condition for detecting entanglement. Furthermore, it is able to help us find the completely separable form of a multipartite pure state according to some explicit examples. Finally it demonstrates that our method are more suitable for some specific case. Our separability criterion are simple to understand and it is operational.

  1. Cell density modulates growth, extracellular matrix, and protein synthesis of cultured rat mesangial cells.

    PubMed

    Wolthuis, A; Boes, A; Grond, J

    1993-10-01

    Mesangial cell (MC) hyperplasia and accumulation of extracellular matrix are hallmarks of chronic glomerular disease. The present in vitro study examined the effects of cell density on growth, extracellular matrix formation, and protein synthesis of cultured rat MCs. A negative linear relationship was found between initial plating density and DNA synthesis per cell after 24 hours incubation in medium with 10% fetal calf serum (range: 1 x 10(3) to 7 x 10(5) MCs/2cm2, r = 0.996, P < 0.001). Enzyme-linked immunosorbent assay of the amount of fibronectin in the conditioned medium after 72 hours showed a negative relationship with increasing cell density. In contrast, the amount of cell-associated fibronectin increased to maximal values in confluent cultures, and no further increase was seen at supraconfluency. The relative collagen synthesis in the conditioned medium and cell layer--assessed by collagenase digestion after 5 hours [3H]proline pulse labeling--showed a similar pattern. Secreted collagen decreased with increasing cell density from 3.4% to 0.2% of total protein synthesis. In contrast, cell-associated collagen increased from 1.1% to 11.8% of newly synthesized protein until confluency followed by a decrease to 4.2% at supraconfluency. Specific immunoprecipitation of collagen types I, III, and IV revealed a significant (twofold) increase in collagen I synthesis per cell at confluency. Collagen III and IV synthesis was not affected by cell density. Specific protein expression in both the medium and cell layer were analyzed by two-dimensional polyacrylamide gel electrophoresis (150 to 20 kd, pI 5.0 to 7.0) after 20 hours steady-state metabolic labeling with [35S]methionine. Supraconfluent MCs displayed overexpression of 10, underexpression of four, new expression of five, and changed mobility of three different intracellular proteins. Of interest was the overexpression of two proteins (89 kd, pI 5.31 and 72 kd, pI 5.32) that were identified by immunoblotting as

  2. Analysis of cartilage matrix fixed charge density and three-dimensional morphology via contrast-enhanced microcomputed tomography

    PubMed Central

    Palmer, Ashley W.; Guldberg, Robert E.; Levenston, Marc E.

    2006-01-01

    Small animal models of osteoarthritis are often used for evaluating the efficacy of pharmacologic treatments and cartilage repair strategies, but noninvasive techniques capable of monitoring matrix-level changes are limited by the joint size and the low radiopacity of soft tissues. Here we present a technique for the noninvasive imaging of cartilage at micrometer-level resolution based on detecting the equilibrium partitioning of an ionic contrast agent via microcomputed tomography. The approach exploits electrochemical interactions between the molecular charges present in the cartilage matrix and an ionic contrast agent, resulting in a nonuniform equilibrium partitioning of the ionic contrast agent reflecting the proteoglycan distribution. In an in vitro model of cartilage degeneration we observed changes in x-ray attenuation magnitude and distribution consistent with biochemical and histological analyses of sulfated glycosaminoglycans, and x-ray attenuation was found to be a strong predictor of sulfated glycosaminoglycan density. Equilibration with the contrast agent also permits direct in situ visualization and quantification of cartilage surface morphology. Equilibrium partitioning of an ionic contrast agent via microcomputed tomography thus provides a powerful approach to quantitatively assess 3D cartilage composition and morphology for studies of cartilage degradation and repair. PMID:17158799

  3. Critical current densities estimated from AC susceptibilities in proximity-induced superconducting matrix of multifilamentary wire

    NASA Astrophysics Data System (ADS)

    Akune, Tadahiro; Sakamoto, Nobuyoshi

    2009-03-01

    In a multifilamentary wire proximity-currents between filaments show a close resemblance with the inter-grain current in a high-Tc superconductor. The critical current densities of the proximity-induced superconducting matrix Jcm can be estimated from measured twist-pitch dependence of magnetization and have been shown to follow the well-known scaling law of the pinning strength. The grained Bean model is applied on the multifilamentary wire to obtain Jcm, where the filaments are immersed in the proximity-induced superconducting matrix. Difference of the superconducting characteristics of the filament, the matrix and the filament content factor give a variety of deformation on the AC susceptibility curves. The computed AC susceptibility curves of multifilamentary wires using the grained Bean model are favorably compared with the experimental results. The values of Jcm estimated from the susceptibilities using the grained Bean model are comparable to those estimated from measured twist-pitch dependence of magnetization. The applicability of the grained Bean model on the multifilamentary wire is discussed in detail.

  4. Study of spin-density matrix in exclusive electroproduction of ω meson at HERMES

    NASA Astrophysics Data System (ADS)

    Manaenkov, S. I.

    2016-02-01

    Exclusive electroproduction of ω mesons on unpolarized hydrogen and deuterium targets is studied in the kinematic region of Q2 > 1.0 GeV2, 3.0 GeV < W < 6.3 GeV, and -t' < 0.2 GeV2. The data were accumulated with the HERMES forward spectrometer during the 1996-2007 running period using the 27.6 GeV longitudinally polarized electron or positron beam of HERA. Spin-density matrix elements are presented in projections of Q2 or -t'. Violation of s-channel helicity conservation is observed for some of these elements. A sizable contribution from unnatural-parity-exchange amplitudes is established for special combinations of spin-density matrix elements. The determination of the virtual-photon longitudinal-to- transverse cross-section ratio reveals that a dominant part of the cross section arises from transversely polarized photons. Good agreement is found between the HERMES proton data and results of a pQCD-inspired Goloskokov-Kroll model that includes pion-pole contributions.

  5. Sodium hydrosulfide prevents myocardial dysfunction through modulation of extracellular matrix accumulation and vascular density.

    PubMed

    Pan, Li-Long; Wang, Xian-Li; Wang, Xi-Ling; Zhu, Yi-Zhun

    2014-01-01

    The aim was to examine the role of exogenous hydrogen sulfide (H2S) on cardiac remodeling in post-myocardial infarction (MI) rats. MI was induced in rats by ligation of coronary artery. After treatment with sodium hydrosulfide (NaHS, an exogenous H2S donor, 56 μM/kg·day) for 42 days, the effects of NaHS on left ventricular morphometric features, echocardiographic parameters, heme oxygenase-1 (HO-1), matrix metalloproteinases-9 (MMP-9), type I and type III collagen, vascular endothelial growth factor (VEGF), CD34, and α-smooth muscle actin (α-SMA) in the border zone of infarct area were analyzed to elucidate the protective mechanisms of exogenous H2S on cardiac function and fibrosis. Forty-two days post MI, NaHS-treatment resulted in a decrease in myocardial fibrotic area in association with decreased levels of type I, type III collagen and MMP-9 and improved cardiac function. Meanwhile, NaHS administration significantly increased cystathionine γ-lyase (CSE), HO-1, α-SMA, and VEGF expression. This effect was accompanied by an increase in vascular density in the border zone of infarcted myocardium. Our results provided the strong evidences that exogenous H2S prevented cardiac remodeling, at least in part, through inhibition of extracellular matrix accumulation and increase in vascular density. PMID:25514418

  6. Leptogenesis with heavy neutrino flavours: from density matrix to Boltzmann equations

    SciTech Connect

    Blanchet, Steve; Bari, Pasquale Di; Jones, David A.; Marzola, Luca E-mail: pdb1d08@soton.ac.uk E-mail: daj1g08@soton.ac.uk

    2013-01-01

    Leptogenesis with heavy neutrino flavours is discussed within a density matrix formalism. We write the density matrix equation, describing the generation of the matter-antimatter asymmetry, for an arbitrary choice of the right-handed (RH) neutrino masses. For hierarchical RH neutrino masses lying in the fully flavoured regimes, this reduces to multiple-stage Boltzmann equations. In this case we recover and extend results previously derived within a quantum state collapse description. We confirm the generic existence of phantom terms. However, taking into account the effect of gauge interactions, we show that they are washed out at the production with a wash-out rate that is halved compared to that one acting on the total asymmetry. In the N{sub 1}-dominated scenario they cancel without contributing to the final baryon asymmetry. In other scenarios they do not in general and they have to be taken into account. We also confirm that there is a (orthogonal) component in the asymmetry produced by the heavier RH neutrinos which completely escapes the washout from the lighter RH neutrinos and show that phantom terms additionally contribute to it. The other (parallel) component is washed out with the usual exponential factor, even for weak washout. Finally, as an illustration, we study the two RH neutrino model in the light of the above findings, showing that phantom terms can contribute to the final asymmetry also in this case.

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

    SciTech Connect

    SivaRanjan, Uppala; Ramachandran, Ramesh

    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.

  8. Simple Approach to Renormalize the Cabibbo-Kobayashi-Maskawa Matrix

    SciTech Connect

    Kniehl, Bernd A.; Sirlin, Alberto

    2006-12-01

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

  9. Approach to inherently stable interfaces for ceramic matrix composites

    SciTech Connect

    Besmann, T.M.; Kupp, E.R.; Stinton, D.P.; Shanmugham, S.

    1996-09-01

    Virtually all ceramic matrix composites require and interface coating between the fibers and matrix to achieve the desired mechanical performance. To date, the most effective interface materials for non- oxide matrix composites have been carbon and boron nitride. They are, however, susceptible to oxidation at elevated temperatures, and thus under many envisioned operating environments they will fail, possibly allowing oxidation of the fibers as well, adversely affecting mechanical behavior. Current efforts are directed toward developing stable interface coating, which include oxides and silicon carbide with appropriate thermomechanical properties.

  10. Nuclear collective excitations: A relativistic density functional approach

    NASA Astrophysics Data System (ADS)

    Piekarewicz, J.

    2015-08-01

    Density functional theory provides the most promising, and likely unique, microscopic framework to describe nuclear systems ranging from finite nuclei to neutron stars. Properly optimized energy density functionals define a new paradigm in nuclear theory where predictive capability is possible and uncertainty quantification is demanded. Moreover, density functional theory offers a consistent approach to the linear response of the nuclear ground state. In this paper, we review the fundamental role played by nuclear collective modes in uncovering novel excitations and in guiding the optimization of the density functional. Indeed, without collective excitations the determination of the density functional remains incomplete. Without collective excitations, the equation of state of neutron-rich matter continues to be poorly constrained. We conclude with a discussion of some of the remaining challenges in this field and propose a path forward to address these challenges.

  11. Reduced-Density-Matrix Description of Single-Photon and Multi-Photon Processes in Quantized Many-Electron Systems

    NASA Astrophysics Data System (ADS)

    Jacobs, Verne; Kutana, Alex

    The frequency-dependent transition rates for single-photon and multi-photon processes in quantized many-electron systems are evaluated using a reduced-density-matrix approach. We provide a fundamental quantum-mechanical foundation for systematic spectral simulations. A perturbation expansion of the frequency-domain Liouville-space self-energy operator is introduced for detailed evaluations of the spectral-line shapes. In the diagonal-resolvent (isolated-line) and short-memory-time (Markov) approximations, the lowest-order contributions to the spectral-line widths and shifts associated with environmental electron-photon and electron-phonon interactions are systematically evaluated. Our description is directly applicable to electromagnetic processes in a wide variety of many-electron systems, without premature approximations. In particular, our approach can be applied to investigate quantum optical phenomena involving electrons in both bulk and nanoscale semiconductor materials entirely from first principles, using a single-electron basis set obtained from density functional theory as a starting point for a many-electron description. Work supported by the Office of Naval Research through the Basic Research Program at The Naval Research Laboratory. A portion of this work was performed under the ASEE post doc program at NRL.

  12. Cell response to RGD density in cross-linked artificial extracellular matrix protein films.

    PubMed

    Liu, Julie C; Tirrell, David A

    2008-11-01

    This study examines the adhesion, spreading, and migration of human umbilical vein endothelial cells on cross-linked films of artificial extracellular matrix (aECM) proteins. The aECM proteins described here were designed for application in small-diameter grafts and are composed of elastin-like structural repeats and fibronectin cell-binding domains. aECM-RGD contains the RGD sequence derived from fibronectin; the negative control protein aECM-RDG contains a scrambled cell-binding domain. The covalent attachment of poly(ethylene glycol) (PEG) to aECM substrates reduced nonspecific cell adhesion to aECM-RDG-PEG but did not preclude sequence-specific adhesion of endothelial cells to aECM-RGD-PEG. Variation in ligand density was accomplished by the mixing of aECM-RGD-PEG and aECM-RDG-PEG prior to cross-linking. Increasing the density of RGD domains in cross-linked films resulted in more robust cell adhesion and spreading but did not affect cell migration speed. Control of cell-binding domain density in aECM proteins can thus be used to modulate cell adhesion and spreading and will serve as an important design tool as these materials are further developed for use in surgery, tissue engineering, and regenerative medicine. PMID:18826275

  13. Novel low density granular adsorbents - properties of a composite matrix from zeolitisation of vermiculite.

    PubMed

    Johnson, Christopher D; Worrall, Fred

    2007-06-01

    This paper reports the preparation and properties of a new low density granular absorbent material based on a zeolite/vermiculite composite. The composite prepared addresses a number of important issues relating to the use of zeolites in environmental and waste management applications. The material prepared has large particle size due to binderless adhesion of zeolite crystals within the protective lamellar matrix provided by the vermiculite granule. Additionally, the porous nature of new material ensures that it outperforms natural zeolite grains in ion-exchange tests. The material was shown to have a low bulk density (0.75 g cm(-3)) adding the benefit that the majority of grains float on water for over 15 h. The conclusion of the study is that the use of composite matrices enable the preparation of materials which show the physical properties of the host, (e.g., granular and low density), whilst maintaining the powder-like properties (e.g., high ion-exchange and small crystal size) of the active component. The resulting material can be easily handled and separated from aqueous waste streams using either flotation or exploiting its granular nature. PMID:17368511

  14. Validity of power functionals for a homogeneous electron gas in reduced-density-matrix-functional theory

    NASA Astrophysics Data System (ADS)

    Putaja, A.; Eich, F. G.; Baldsiefen, T.; Räsänen, E.

    2016-03-01

    Physically valid and numerically efficient approximations for the exchange and correlation energy are critical for reduced-density-matrix-functional theory to become a widely used method in electronic structure calculations. Here we examine the physical limits of power functionals of the form f (n ,n') =(nn')α for the scaling function in the exchange-correlation energy. To this end we obtain numerically the minimizing momentum distributions for the three- and two-dimensional homogeneous electron gas, respectively. In particular, we examine the limiting values for the power α to yield physically sound solutions that satisfy the Lieb-Oxford lower bound for the exchange-correlation energy and exclude pinned states with the condition n (k )<1 for all wave vectors k . The results refine the constraints previously obtained from trial momentum distributions. We also compute the values for α that yield the exact correlation energy and its kinetic part for both the three- and two-dimensional electron gas. In both systems, narrow regimes of validity and accuracy are found at α ≳0.6 and at rs≳10 for the density parameter, corresponding to relatively low densities.

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

    SciTech Connect

    Luo, Da-Wei; Xu, Jing-Bo

    2015-03-15

    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.

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

    PubMed

    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. PMID:25362285

  17. Density matrix renormalization group study of triangular Kitaev-Heisenberg model

    NASA Astrophysics Data System (ADS)

    Sota, Shigetoshi; Sjinjo, Kazuya; Shirakawa, Tomonori; Tohyama, Takami; Yunoki, Seiji

    2015-03-01

    Topological insulator has been one of the most active subjects in the current condensed matter physics. For most of topological insulators electron correlations are considered to be not essential. However, in the case where electron correlations are strong, novel phases such as a spin liquid phase can emerge in competition with a spin-orbit coupling. Here, using the density matrix renormalization group method, we investigate magnetic phase of a triangular Kitaev-Heisenberg (quantum compass) model that contains a spin-orbital interaction and spin frustration in the antiferromagnetic region. The triangular Kitaev-Heisenberg model is regarded as a dual model of the honeycomb Kitaev-Heisenberg model that is usually employed to discuss A2CuO3 (A=Na, K). Systematically calculating ground state energy, entanglement entropy, entanglement spectrum, and spin-spin correlation functions, we discuss the duality between the triangular and the honeycomb Kitaev-Heisenberg model as well as the ground state magnetic phases.

  18. Excited-State Geometry Optimization with the Density Matrix Renormalization Group, as Applied to Polyenes.

    PubMed

    Hu, Weifeng; Chan, Garnet Kin-Lic

    2015-07-14

    We describe and extend the formalism of state-specific analytic density matrix renormalization group (DMRG) energy gradients, first used by Liu et al. [J. Chem. Theor. Comput. 2013, 9, 4462]. We introduce a DMRG wave function maximum overlap following technique to facilitate state-specific DMRG excited-state optimization. Using DMRG configuration interaction (DMRG-CI) gradients, we relax the low-lying singlet states of a series of trans-polyenes up to C20H22. Using the relaxed excited-state geometries, as well as correlation functions, we elucidate the exciton, soliton, and bimagnon ("single-fission") character of the excited states, and find evidence for a planar conical intersection. PMID:26575737

  19. The cumulant two-particle reduced density matrix as a measure of electron correlation and entanglement.

    PubMed

    Juhász, Tamás; Mazziotti, David A

    2006-11-01

    Several measures of electron correlation are compared based on two criteria: (i) the presence of a unique mapping between the reduced variables in the measure and the many-electron wave function and (ii) the linear scaling of the measure and its variables with system size. We propose the squared Frobenius norm of the cumulant part of the two-particle reduced density matrix (2-RDM) as a measure of electron correlation that satisfies these criteria. An advantage of this cumulant-based norm is its ability to measure the correlation from spin entanglement, which is not contained in the correlation energy. Alternative measures based on the 2-RDM, such as the von Neumann entropy, do not scale linearly with system size. Properties of the measures are demonstrated with Be, F(2), HF, N(2), and a hydrogen chain. PMID:17100427

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

    SciTech Connect

    Lathiotakis, Nektarios N.; Helbig, Nicole; Rubio, Angel

    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 C{sub 20} 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.

  1. Multireference electron correlation methods with density matrix renormalisation group reference functions

    NASA Astrophysics Data System (ADS)

    Kurashige, Yuki

    2014-06-01

    Recent advances in quantum chemical density matrix renormalisation group (DMRG) theory are presented. The DMRG, originally devised as an alternative to the exact diagonalisation in condensed matter physics, has become a powerful quantum chemical method for molecular systems that exhibit a multireference character, e.g., excited states, π-conjugated systems, transition metal complexes, and in particular for large systems by combining it with conventional multireference electron correlation methods. The capability of the current quantum chemical DMRG is demonstrated for an application involving the potential energy curve of the chromium dimer, which is one of the most demanding multireference systems and thus requires the best electronic structure treatment for non-dynamical and dynamical correlation as well as large basis sets.

  2. Differential cross sections and spin density matrix elements for the reaction γp→pω

    NASA Astrophysics Data System (ADS)

    Williams, M.; Applegate, D.; Bellis, M.; Meyer, C. A.; Adhikari, K. P.; Anghinolfi, M.; Baghdasaryan, H.; Ball, J.; Battaglieri, M.; Bedlinskiy, I.; Berman, B. L.; Biselli, A. S.; Bookwalter, C.; Briscoe, W. J.; Brooks, W. K.; Burkert, V. D.; Careccia, S. L.; Carman, D. S.; Cole, P. L.; Collins, P.; Crede, V.; D'Angelo, A.; Daniel, A.; Vita, R. De; Sanctis, E. De; Deur, A.; Dey, B.; Dhamija, S.; Dickson, R.; Djalali, C.; Dodge, G. E.; Doughty, D.; Dugger, M.; Dupre, R.; Alaoui, A. El; Elouadrhiri, L.; Eugenio, P.; Fedotov, G.; Fegan, S.; Fradi, A.; Gabrielyan, M. Y.; Garçon, M.; Gevorgyan, N.; Gilfoyle, G. P.; Giovanetti, K. L.; Girod, F. X.; Gohn, W.; Golovatch, E.; Gothe, R. W.; Griffioen, K. A.; Guidal, M.; Guo, L.; Hafidi, K.; Hakobyan, H.; Hanretty, C.; Hassall, N.; Hicks, K.; Holtrop, M.; Ilieva, Y.; Ireland, D. G.; Ishkhanov, B. S.; Isupov, E. L.; Jawalkar, S. S.; Jo, H. S.; Johnstone, J. R.; Joo, K.; Keller, D.; Khandaker, M.; Khetarpal, P.; Kim, W.; Klein, A.; Klein, F. J.; Krahn, Z.; Kubarovsky, V.; Kuleshov, S. V.; Kuznetsov, V.; Livingston, K.; Lu, H. Y.; Mayer, M.; McAndrew, J.; McCracken, M. E.; McKinnon, B.; Mikhailov, K.; Mirazita, M.; Mokeev, V.; Moreno, B.; Moriya, K.; Morrison, B.; Moutarde, H.; Munevar, E.; Nadel-Turonski, P.; Nepali, C. S.; Niccolai, S.; Niculescu, G.; Niculescu, I.; Niroula, M. R.; Niyazov, R. A.; Osipenko, M.; Ostrovidov, A. I.; Paris, M.; Park, K.; Park, S.; Pasyuk, E.; Pereira, S. Anefalos; Perrin, Y.; Pisano, S.; Pogorelko, O.; Pozdniakov, S.; Price, J. W.; Procureur, S.; Protopopescu, D.; Raue, B. A.; Ricco, G.; Ripani, M.; Ritchie, B. G.; Rosner, G.; Rossi, P.; Sabatié, F.; Saini, M. S.; Salamanca, J.; Salgado, C.; Schott, D.; Schumacher, R. A.; Seraydaryan, H.; Sharabian, Y. G.; Smith, E. S.; Sober, D. I.; Sokhan, D.; Stepanyan, S. S.; Stoler, P.; Strakovsky, I. I.; Strauch, S.; Taiuti, M.; Tedeschi, D. J.; Tkachenko, S.; Ungaro, M.; Vineyard, M. F.; Voutier, E.; Watts, D. P.; Weinstein, L. B.; Weygand, D. P.; Wood, M. H.; Zhang, J.; Zhao, B.

    2009-12-01

    High-statistics differential cross sections and spin-density matrix elements for the reaction γp→pω have been measured using the CEBAF large acceptance spectrometer (CLAS) at Jefferson Lab for center-of-mass (c.m.) energies from threshold up to 2.84 GeV. Results are reported in 11210-MeV wide c.m. energy bins, each subdivided into cosθc.m.ω bins of width 0.1. These are the most precise and extensive ω 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.

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

    NASA Technical Reports Server (NTRS)

    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.

  4. A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry.

    PubMed

    Wouters, Sebastian; Jiménez-Hoyos, Carlos A; Sun, Qiming; Chan, Garnet K-L

    2016-06-14

    Density matrix embedding theory (DMET) (Knizia, G.; Chan, G. K.-L. Phys. Rev. Lett. 2012, 109, 186404) provides a theoretical framework to treat finite fragments in the presence of a surrounding molecular or bulk environment, even when there is significant correlation or entanglement between the two. In this work, we give a practically oriented and explicit description of the numerical and theoretical formulation of DMET. We also describe in detail how to perform self-consistent DMET optimizations. We explore different embedding strategies with and without a self-consistency condition in hydrogen rings, beryllium rings, and a sample SN2 reaction. The source code for the calculations in this work can be obtained from https://github.com/sebwouters/qc-dmet . PMID:27159268

  5. Generalized information (entanglement) entropies depending on the probability (density matrix), (modified gravity)

    NASA Astrophysics Data System (ADS)

    Obregón, Octavio; Cabo Bizet, Nana Geraldine

    2016-03-01

    Generalized information (entanglement) entropy(ies) that depend only on the probability (the density matrix) will be exhibited. It will be shown that these generalized information entropy(ies) are obtained by means of the superstatistics proposal and they correspond to generalized entanglement entropy(ies) that are at the same time a consequence of generalizing the Replica trick. Following the entropic force formulation, these generalized entropy(ies) provide a modified Newtońs law of gravitation. We discuss the difficulties to get an associated theory of gravity. Moreover, our results show corrections to the von Neumann entropy S0 that are larger than the usual UV ones and also than the corrections to the length dependent AdS3 entropy which result comparable to the UV ones. The correction terms due to the new entropy would modify the Ryu-Takayanagi identification between the CFT and the gravitational AdS3 entropies.

  6. Density-matrix renormalization-group study of current and activity fluctuations near nonequilibrium phase transitions.

    PubMed

    Gorissen, Mieke; Hooyberghs, Jef; Vanderzande, Carlo

    2009-02-01

    Cumulants of a fluctuating current can be obtained from a free-energy-like generating function, which for Markov processes equals the largest eigenvalue of a generalized generator. We determine this eigenvalue with the density-matrix renormalization group for stochastic systems. We calculate the variance of the current in the different phases, and at the phase transitions, of the totally asymmetric exclusion process. Our results can be described in the terms of a scaling ansatz that involves the dynamical exponent z . We also calculate the generating function of the dynamical activity (total number of configuration changes) near the absorbing-state transition of the contact process. Its scaling properties can be expressed in terms of known critical exponents. PMID:19391693

  7. Matrix Green's functions and their application in analyzing scattering by density and sound velocity inhomogeneities

    NASA Astrophysics Data System (ADS)

    Dmitriev, K. V.

    2015-11-01

    Matrix Green's functions are introduced for a linearized system of hydrodynamic equations. The relations between the retarded and advanced Green's functions and Green's functions of the direct and conjugate operators of the system of hydrodynamic equations are determined. An expression for the reciprocity principle and a relation like the Marchenko equation are derived. The proposed mathematical apparatus is used to analyze scattering by a quasi-point refraction-density inhomogeneity of a medium. The phase and amplitude limitations are obtained for the scattering coefficients of such an inhomogeneity. The existence of the largest possible amplitude of the scattered field should be taken into account in designing metamaterials consisting of individual elements whose sizes are small compared to the wavelength, including those with resonance properties.

  8. Layered Low-Density Generator Matrix Codes for Super High Definition Scalable Video Coding System

    NASA Astrophysics Data System (ADS)

    Tonomura, Yoshihide; Shirai, Daisuke; Nakachi, Takayuki; Fujii, Tatsuya; Kiya, Hitoshi

    In this paper, we introduce layered low-density generator matrix (Layered-LDGM) codes for super high definition (SHD) scalable video systems. The layered-LDGM codes maintain the correspondence relationship of each layer from the encoder side to the decoder side. This resulting structure supports partial decoding. Furthermore, the proposed layered-LDGM codes create highly efficient forward error correcting (FEC) data by considering the relationship between each scalable component. Therefore, the proposed layered-LDGM codes raise the probability of restoring the important components. Simulations show that the proposed layered-LDGM codes offer better error resiliency than the existing method which creates FEC data for each scalable component independently. The proposed layered-LDGM codes support partial decoding and raise the probability of restoring the base component. These characteristics are very suitable for scalable video coding systems.

  9. TIEG1-NULL OSTEOCYTES DISPLAY DEFECTS IN THEIR MORPHOLOGY, DENSITY AND SURROUNDING BONE MATRIX

    PubMed Central

    Haddad, Oualid; Hawse, John R.; Subramaniam, Malayannan; Spelsberg, Thomas C.; Bensamoun, Sabine F.

    2011-01-01

    Through the development of TGFβ-inducible early gene-1 (TIEG1) knockout (KO) mice, we have demonstrated that TIEG1 plays an important role in osteoblast-mediated bone mineralization, and in bone resistance to mechanical strain. To further investigate the influence of TIEG1 in skeletal maintenance, osteocytes were analyzed by transmission electron microscopy using TIEG1 KO and wild-type mouse femurs at one, three and eight months of age. The results revealed an age-dependent change in osteocyte surface and density, suggesting a role for TIEG1 in osteocyte development. Moreover, there was a decrease in the amount of hypomineralized bone matrix surrounding the osteocytes in TIEG1 KO mice relative to wild-type controls. While little is known about the function or importance of this hypomineralized bone matrix immediately adjacent to osteocytes, this study reveals significant differences in this bone microenvironment and suggests that osteocyte function may be compromised in the absence of TIEG1 expression. PMID:22121306

  10. Constructing Multi-Slater-Jastrow Wavefunctions via Reduced Density Matrix Covariance

    NASA Astrophysics Data System (ADS)

    Williams, Kiel; Wagner, Lucas

    2015-03-01

    The multi-determinant Slater-Jastrow ansatz wavefunction is a powerful tool for conducting ab initio electronic structure calculations in strongly correlated systems. We illustrate a new method of systematically constructing multi-determinant expansions by analyzing the covariance of elements of the two-body reduced density matrix (2RDM) with respect to the local energy distribution for a Slater-Jastrow wave function. By ordering the elements of the 2RDM with respect to their computed mean and associating each matrix element with a new determinant, we construct new multi-determinant expansions. We show that the energies of an H2 and stretched N2 molecule converge more rapidly with respect to the number of included determinants using this technique than in conventional configuration interaction calculations. This suggests that our analysis of the 2RDM captures qualitative differences between the single Slater determinant and the Slater-Jastrow wave function. This method provides a new way of diagnosing and correcting the deficiencies of certain trial wavefunction types in quantum Monte Carlo calculations. This work was supported by NSF DMR 12-06242.

  11. Construction of environment states in quantum-chemical density-matrix renormalization group calculations.

    PubMed

    Moritz, Gerrit; Reiher, Markus

    2006-01-21

    The application of the quantum-chemical density-matrix renormalization group (DMRG) algorithm is cumbersome for complex electronic structures with many active orbitals. The high computational cost is mainly due to the poor convergence of standard DMRG calculations. A factor which affects the convergence behavior of the calculations is the choice of the start-up procedure. In this start-up step matrix representations of operators have to be calculated in a guessed many-electron basis of the DMRG environment block. Different possibilities for the construction of these basis states exist, and we first compare four procedures to approximate the environment states using Slater determinants explicitly. These start-up procedures are applied to DMRG calculations on a sophisticated test system: the chromium dimer. It is found that the converged energies and the rate of convergence depend significantly on the choice of the start-up procedure. However, since already the most simple start-up procedure, which uses only the Hartree-Fock determinant, is comparatively good, Slater determinants, in general, appear not to be a good choice as approximate environment basis states for convergence acceleration. Based on extensive test calculations it is demonstrated that the computational cost can be significantly reduced if the number of total states m is successively increased. This is done in such a way that the environment states are built up stepwise from system states of previous truncated DMRG sweeps for slowly increasing m values. PMID:16438563

  12. Construction of environment states in quantum-chemical density-matrix renormalization group calculations

    NASA Astrophysics Data System (ADS)

    Moritz, Gerrit; Reiher, Markus

    2006-01-01

    The application of the quantum-chemical density-matrix renormalization group (DMRG) algorithm is cumbersome for complex electronic structures with many active orbitals. The high computational cost is mainly due to the poor convergence of standard DMRG calculations. A factor which affects the convergence behavior of the calculations is the choice of the start-up procedure. In this start-up step matrix representations of operators have to be calculated in a guessed many-electron basis of the DMRG environment block. Different possibilities for the construction of these basis states exist, and we first compare four procedures to approximate the environment states using Slater determinants explicitly. These start-up procedures are applied to DMRG calculations on a sophisticated test system: the chromium dimer. It is found that the converged energies and the rate of convergence depend significantly on the choice of the start-up procedure. However, since already the most simple start-up procedure, which uses only the Hartree-Fock determinant, is comparatively good, Slater determinants, in general, appear not to be a good choice as approximate environment basis states for convergence acceleration. Based on extensive test calculations it is demonstrated that the computational cost can be significantly reduced if the number of total states m is successively increased. This is done in such a way that the environment states are built up stepwise from system states of previous truncated DMRG sweeps for slowly increasing m values.

  13. Magnitude and significance of the higher-order reduced density matrix cumulants

    NASA Astrophysics Data System (ADS)

    Herbert, John M.

    Using full configuration interaction wave functions for Be and LiH, in both minimal and extended basis sets, we examine the absolute magnitude and energetic significance of various contributions to the three-electron reduced density matrix (3-RDM) and its connected (size-consistent) component, the 3-RDM cumulant (3-RDMC). Minimal basis sets are shown to suppress the magnitude of the 3-RDMC in an artificial manner, whereas in extended basis sets, 3-RDMC matrix elements are often comparable in magnitude to the corresponding 3-RDM elements, even in cases where this result is not required by spin angular momentum coupling. Formal considerations suggest that these observations should generalize to higher-order p-RDMs and p-RDMCs (p > 3). This result is discussed within the context of electronic structure methods based on the contracted Schrödinger equation (CSE), as solution of the CSE relies on 3- and 4-RDM ?reconstruction functionals? that neglect the 3-RDMC, the 4-RDMC, or both. Although the 3-RDMC is responsible for at most 0.2% of the total electronic energy in Be and LiH, it accounts for up to 70% of the correlation energy, raising questions regarding whether (and how) the CSE can offer a useful computational methodology.

  14. Linear response theory for the density matrix renormalization group: Efficient algorithms for strongly correlated excited states

    NASA Astrophysics Data System (ADS)

    Nakatani, Naoki; Wouters, Sebastian; Van Neck, Dimitri; Chan, Garnet Kin-Lic

    2014-01-01

    Linear response theory for the density matrix renormalization group (DMRG-LRT) was first presented in terms of the DMRG renormalization projectors [J. J. Dorando, J. Hachmann, and G. K.-L. Chan, J. Chem. Phys. 130, 184111 (2009)]. Later, with an understanding of the manifold structure of the matrix product state (MPS) ansatz, which lies at the basis of the DMRG algorithm, a way was found to construct the linear response space for general choices of the MPS gauge in terms of the tangent space vectors [J. Haegeman, J. I. Cirac, T. J. Osborne, I. Pižorn, H. Verschelde, and F. Verstraete, Phys. Rev. Lett. 107, 070601 (2011)]. These two developments led to the formulation of the Tamm-Dancoff and random phase approximations (TDA and RPA) for MPS. This work describes how these LRTs may be efficiently implemented through minor modifications of the DMRG sweep algorithm, at a computational cost which scales the same as the ground-state DMRG algorithm. In fact, the mixed canonical MPS form implicit to the DMRG sweep is essential for efficient implementation of the RPA, due to the structure of the second-order tangent space. We present ab initio DMRG-TDA results for excited states of polyenes, the water molecule, and a [2Fe-2S] iron-sulfur cluster.

  15. Probing intrinsic anisotropies of fluorescence: Mueller matrix approach.

    PubMed

    Saha, Sudipta; Soni, Jalpa; Chandel, Shubham; Kumar, Uday; Ghosh, Nirmalya

    2015-08-01

    We demonstrate that information on “intrinsic” anisotropies of fluorescence originating from preferential orientation/organization of fluorophore molecules can be probed using a Mueller matrix of fluorescence. For this purpose, we have developed a simplified model to decouple and separately quantify the depolarization property and the intrinsic anisotropy properties of fluorescence from the experimentally measured fluorescence Mueller matrix. Unlike the traditionally defined fluorescence anisotropy parameter, the Mueller matrix-derived fluorescence polarization metrics, namely, fluorescence diattenuation and polarizance parameters, exclusively deal with the intrinsic anisotropies of fluorescence. The utility of these newly derived fluorescence polarimetry parameters is demonstrated on model systems exhibiting multiple polarimetry effects, and an interesting example is illustrated on biomedically important fluorophores, collagen. PMID:26301796

  16. The variational two-electron reduced-density-matrix method for extended systems

    NASA Astrophysics Data System (ADS)

    Rubin, Nicholas C.

    In this thesis we develop the variational two-electron reduced-density-matrix method for extended systems. Extended systems are represented in two ways: i) lattice models describing the dominant valence electronic structure with periodic boundaries to account for their extended nature and ii) a crystalline-orbital basis built from atomic orbitals using the generalization of molecular orbital theory to polymers. The first part of this thesis (Ch. 3--4) examines the performance of the variational 2-RDM method on lattice systems with tunable electron correlation. The first of these systems is the classic Hubbard model with linear and ladder lattice topologies. Because electron correlation functions, such as charge- and spin-ordering, are linear functions of the 2-RDM, the difference in electronic structure between one- and quasi-one-dimensional systems is accurately characterized. The second model contains only two-body interactions and is unique among typical spin models in that it does not have a mean-field reference wave function. The ground state wave functions from all Hamiltonians in the model have the same 1-electron reduced density matrix; consequently, one-electron theories are largely inapplicable. The superconducting eta-pairing ground states make the model a unique tool for demonstrating the necessary N-representability in highly correlated environments. The second part of this thesis (Ch. 5--6) develops a formalism for modeling materials by solving the full Schrodinger equation. Crystalline-orbital Hartree-Fock provides a set of orbitals and integral tensors for the variational 2-RDM method. We demonstrate that time-reversal symmetry, which is implicitly included in position space electronic structure calculations, must be explicitly included as an N-representability constraint on the 2-RDM when using a momentum space basis. The necessity of these equality constraints is demonstrated by the accurate recovery of the binding energy of two polymers and the

  17. One plus two-body random matrix ensembles with parity: Density of states and parity ratios

    SciTech Connect

    Vyas, Manan; Srivastava, P. C.; Kota, V. K. B.

    2011-06-15

    One plus two-body embedded Gaussian orthogonal ensemble of random matrices with parity [EGOE(1+2)-{pi}] generated by a random two-body interaction (modeled by GOE in two-particle spaces) in the presence of a mean field for spinless identical fermion systems is defined, generalizing the two-body ensemble with parity analyzed by Papenbrock and Weidenmueller [Phys. Rev. C 78, 054305 (2008)], in terms of two mixing parameters and a gap between the positive ({pi}=+) and negative ({pi}=-) parity single-particle (sp) states. Numerical calculations are used to demonstrate, using realistic values of the mixing parameters appropriate for some nuclei, that the EGOE(1+2)-{pi} ensemble generates Gaussian form (with corrections) for fixed parity eigenvalue densities (i.e., state densities). The random matrix model also generates many features in parity ratios of state densities that are similar to those predicted by a method based on the Fermi-gas model for nuclei. We have also obtained, by applying the formulation due to Chang et al. [Ann. Phys. (NY) 66, 137 (1971)], a simple formula for the spectral variances defined over fixed-(m{sub 1},m{sub 2}) spaces, where m{sub 1} is the number of fermions in the positive parity sp states and m{sub 2} is the number of fermions in the negative parity sp states. Similarly, using the binary correlation approximation, in the dilute limit, we have derived expressions for the lowest two-shape parameters. The smoothed densities generated by the sum of fixed-(m{sub 1},m{sub 2}) Gaussians with lowest two-shape corrections describe the numerical results in many situations. The model also generates preponderance of positive parity ground states for small values of the mixing parameters, and this is a feature seen in nuclear shell-model results.

  18. Random matrix approach to the distribution of genomic distance.

    PubMed

    Alexeev, Nikita; Zograf, Peter

    2014-08-01

    The cycle graph introduced by Bafna and Pevzner is an important tool for evaluating the distance between two genomes, that is, the minimal number of rearrangements needed to transform one genome into another. We interpret this distance in topological terms and relate it to the random matrix theory. Namely, the number of genomes at a given 2-break distance from a fixed one (the Hultman number) is represented by a coefficient in the genus expansion of a matrix integral over the space of complex matrices with the Gaussian measure. We study generating functions for the Hultman numbers and prove that the two-break distance distribution is asymptotically normal. PMID:24650202

  19. An Infrastructureless Approach to Estimate Vehicular Density in Urban Environments

    PubMed Central

    Sanguesa, Julio A.; Fogue, Manuel; Garrido, Piedad; Martinez, Francisco J.; Cano, Juan-Carlos; Calafate, Carlos T.; Manzoni, Pietro

    2013-01-01

    In Vehicular Networks, communication success usually depends on the density of vehicles, since a higher density allows having shorter and more reliable wireless links. Thus, knowing the density of vehicles in a vehicular communications environment is important, as better opportunities for wireless communication can show up. However, vehicle density is highly variable in time and space. This paper deals with the importance of predicting the density of vehicles in vehicular environments to take decisions for enhancing the dissemination of warning messages between vehicles. We propose a novel mechanism to estimate the vehicular density in urban environments. Our mechanism uses as input parameters the number of beacons received per vehicle, and the topological characteristics of the environment where the vehicles are located. Simulation results indicate that, unlike previous proposals solely based on the number of beacons received, our approach is able to accurately estimate the vehicular density, and therefore it could support more efficient dissemination protocols for vehicular environments, as well as improve previously proposed schemes. PMID:23435054

  20. Density matrix renormalization group study of the Anyon-Hubbard model

    NASA Astrophysics Data System (ADS)

    Arcila-Forero, J.; Franco, R.; Silva-Valencia, J.

    2016-02-01

    Recently optical lattices allow us to observe phase transition without the uncertainty posed by complex materials, and the simulations of these systems are an excellent bridge between materials-based condensed matter physics and cold atoms. In this way, the computational physics related to many-body problems have increased in importance. Using the density matrix renormalization group method, we studied a Hubbard model for anyons, which is an equivalent to a variant of the Bose-Hubbard model in which the bosonic hopping depends on the local density. This is an exact mapping between anyons and bosons in one dimension. The anyons interlope between bosons and fermions. For two anyons under particle exchange, the wave function acquires a fractional phase eiθ . We conclude that this system exhibits two phases: Mott-insulator and superfluid. We present the phase diagram for some angles. The Mott lobe increases with an increase of the statistical. We observed a reentrance phase transition for all lobes. We showed that the model studied is in the same universality class as the Bose-Hubbard model with two-body interactions.

  1. Density matrix reconstruction of three-level atoms via Rydberg electromagnetically induced transparency

    NASA Astrophysics Data System (ADS)

    Gavryusev, V.; Signoles, A.; Ferreira-Cao, M.; Zürn, G.; Hofmann, C. S.; Günter, G.; Schempp, H.; Robert-de-Saint-Vincent, M.; Whitlock, S.; Weidemüller, M.

    2016-08-01

    We present combined measurements of the spatially resolved optical spectrum and the total excited-atom number in an ultracold gas of three-level atoms under electromagnetically induced transparency conditions involving high-lying Rydberg states. The observed optical transmission of a weak probe laser at the center of the coupling region exhibits a double peaked spectrum as a function of detuning, while the Rydberg atom number shows a comparatively narrow single resonance. By imaging the transmitted light onto a charge-coupled-device camera, we record hundreds of spectra in parallel, which are used to map out the spatial profile of Rabi frequencies of the coupling laser. Using all the information available we can reconstruct the full one-body density matrix of the three-level system, which provides the optical susceptibility and the Rydberg density as a function of spatial position. These results help elucidate the connection between three-level interference phenomena, including the interplay of matter and light degrees of freedom and will facilitate new studies of many-body effects in optically driven Rydberg gases.

  2. A novel approach for FE-SEM imaging of wood-matrix polymer interface in a biocomposite.

    PubMed

    Singh, Adya P; Anderson, Ross; Park, Byung-Dae; Nuryawan, Arif

    2013-01-01

    Understanding the interface between polymer and biomass in composite products is important for developing high performance products, as the quality of adhesion at the interface determines composite properties. For example, with greater stiffness compared to polymer matrix, such as that of high density polyethylene, the wood component enhances stiffness of wood-polymer composites, provided there is good adhesion between composite components. However, in composites made from wood flour (wood particles) and synthetic resins it is often difficult to clearly resolve particle-matrix interfaces in the conventionally employed microscopy method that involves SEM examination of fractured faces of composites. We developed a novel approach, where composites made from high density polyethylene and wood flour were examined and imaged with a FE-SEM (field emission scanning electron microscope) in transverse sections cut through the composites. Improved definition of the interface was achieved using this approach, which enabled a more thorough comparison to be made of the features of the interface between wood particles and the matrix in composites with and without a coupling agent, as it was possible to clearly resolve the interfaces for particles of all sizes, from large particles consisting of many cells down to tiny cell wall fragments, particularly in composites that did not incorporate the coupling agent used to enhance particle adhesion with the matrix polymer. The method developed would be suitable particularly for high definition SEM imaging of a wide range of composites made combining wood and agricultural residues with synthetic polymers. PMID:24063951

  3. A Mechanistic Approach to Matrix Cracking Coupled with Fiber--Matrix Debonding in Short-Fiber Composites

    SciTech Connect

    Nguyen, Ba Nghiep; Tucker, Brian J.; Khaleel, Mohammad A.

    2005-07-01

    A micro-macro mechanistic approach to damage in short-fiber composites is developed in this paper. At the microscale, a reference aligned fiber composite is considered for the analysis of the damage mechanisms such as matrix cracking and fiber/matrix debonding using the modified Mori-Tanaka model. The associated damage variables are defined, and the stiffness reduction law dependent on these variables is established. The stiffness of a random fiber composite containing random matrix microcracks and imperfect interfaces is then obtained from that of the reference composite, which is averaged over all possible orientations and weighted by an orientation distribution function. The macroscopic response is determined using a continuum damage mechanics approach and finite element analysis. Final failure resulting from saturation of matrix microcracks, fiber pull-out and breakage is modeled by a vanishing element technique. The model is validated using the experimental data and results found in the literature as well as the results determined for a random chopped fiber glass/vinyl ester system.

  4. A novel gastro-floating multiparticulate system for dipyridamole (DIP) based on a porous and low-density matrix core: in vitro and in vivo evaluation.

    PubMed

    Li, Zhao; Xu, Heming; Li, Shujuan; Li, Qijun; Zhang, Wenji; Ye, Tiantian; Yang, Xinggang; Pan, Weisan

    2014-01-30

    The study was aimed to develop a novel gastro-floating multiparticulate system based on a porous and low-density matrix core with excellent floatability. The gastro-floating pellets (GFP) were composed of a porous matrix core, a drug loaded layer (DIP and HPMC), a sub-coating layer (HPMC) and a retarding layer (Eudragit(®) NE 30D). The porous matrix cores were evaluated in specific. EC was chosen as the matrix membrane for its rigidity and minimal expansion to large extent. The porous matrix core was achieved by the complete release of the bulk water soluble excipient from the EC coated beads, and mannitol was selected as the optimal water soluble excipient. SEM photomicrographs confirmed the structure of porous matrix cores. The compositions of GFP were investigated and optimized by orthogonal array design. The optimized formulation could sustain the drug release for 12h and float on the dissolution medium for at least 12h without lag time to float. The pharmacokinetic study was conducted in beagle dogs, and the relative bioavailability of the test preparation was 193.11±3.43%. In conclusion, the novel gastro-floating pellets can be developed as a promising approach for the gastro-retentive drug delivery systems. PMID:24368104

  5. A reduced-scaling density matrix-based method for the computation of the vibrational Hessian matrix at the self-consistent field level

    SciTech Connect

    Kussmann, Jörg; Luenser, Arne; Beer, Matthias; Ochsenfeld, Christian

    2015-03-07

    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{sup −2} instead of r{sup −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.

  6. Simple Hamiltonians which exhibit drastic failures by variational determination of the two-particle reduced density matrix with some well known N-representability conditions.

    PubMed

    Nakata, Maho; Braams, Bastiaan J; Fukuda, Mituhiro; Percus, Jerome K; Yamashita, Makoto; Zhao, Zhengji

    2006-12-28

    Calculations on small molecular systems indicate that the variational approach employing the two-particle reduced density matrix (2-RDM) as the basic unknown and applying the P, Q, G, T1, and T2 representability conditions provides an accuracy that is competitive with the best standard ab initio methods of quantum chemistry. However, in this paper we consider a simple class of Hamiltonians for which an exact ground state wave function can be written as a single Slater determinant and yet the same 2-RDM approach gives a drastically nonrepresentable result. This shows the need for stronger representability conditions than the mentioned ones. PMID:17199342

  7. Assessment of a three-dimensional line-of-response probability density function system matrix for PET.

    PubMed

    Yao, Rutao; Ramachandra, Ranjith M; Mahajan, Neeraj; Rathod, Vinay; Gunasekar, Noel; Panse, Ashish; Ma, Tianyu; Jian, Yiqiang; Yan, Jianhua; Carson, Richard E

    2012-11-01

    To achieve optimal PET image reconstruction through better system modeling, we developed a system matrix that is based on the probability density function for each line of response (LOR-PDF). The LOR-PDFs are grouped by LOR-to-detector incident angles to form a highly compact system matrix. The system matrix was implemented in the MOLAR list mode reconstruction algorithm for a small animal PET scanner. The impact of LOR-PDF on reconstructed image quality was assessed qualitatively as well as quantitatively in terms of contrast recovery coefficient (CRC) and coefficient of variance (COV), and its performance was compared with a fixed Gaussian (iso-Gaussian) line spread function. The LOR-PDFs of three coincidence signal emitting sources, (1) ideal positron emitter that emits perfect back-to-back γ rays (γγ) in air; (2) fluorine-18 (¹⁸F) nuclide in water; and (3) oxygen-15 (¹⁵O) nuclide in water, were derived, and assessed with simulated and experimental phantom data. The derived LOR-PDFs showed anisotropic and asymmetric characteristics dependent on LOR-detector angle, coincidence emitting source, and the medium, consistent with common PET physical principles. The comparison of the iso-Gaussian function and LOR-PDF showed that: (1) without positron range and acollinearity effects, the LOR-PDF achieved better or similar trade-offs of contrast recovery and noise for objects of 4 mm radius or larger, and this advantage extended to smaller objects (e.g. 2 mm radius sphere, 0.6 mm radius hot-rods) at higher iteration numbers; and (2) with positron range and acollinearity effects, the iso-Gaussian achieved similar or better resolution recovery depending on the significance of positron range effect. We conclude that the 3D LOR-PDF approach is an effective method to generate an accurate and compact system matrix. However, when used directly in expectation-maximization based list-mode iterative reconstruction algorithms such as MOLAR, its superiority is not clear

  8. Assessment of a Three-Dimensional Line-of-Response Probability Density Function System Matrix for PET

    PubMed Central

    Yao, Rutao; Ramachandra, Ranjith M.; Mahajan, Neeraj; Rathod, Vinay; Gunasekar, Noel; Panse, Ashish; Ma, Tianyu; Jian, Yiqiang; Yan, Jianhua; Carson, Richard E.

    2012-01-01

    To achieve optimal PET image reconstruction through better system modeling, we developed a system matrix that is based on the probability density function for each line of response (LOR-PDF). The LOR-PDFs are grouped by LOR-to-detector incident angles to form a highly compact system matrix. The system matrix was implemented in the MOLAR list mode reconstruction algorithm for a small animal PET scanner. The impact of LOR-PDF on reconstructed image quality was assessed qualitatively as well as quantitatively in terms of contrast recovery coefficient (CRC) and coefficient of variance (COV), and its performance was compared with a fixed Gaussian (iso-Gaussian) line spread function. The LOR-PDFs of 3 coincidence signal emitting sources, 1) ideal positron emitter that emits perfect back-to-back γ rays (γγ) in air; 2) fluorine-18 (18F) nuclide in water; and 3) oxygen-15 (15O) nuclide in water, were derived, and assessed with simulated and experimental phantom data. The derived LOR-PDFs showed anisotropic and asymmetric characteristics dependent on LOR-detector angle, coincidence emitting source, and the medium, consistent with common PET physical principles. The comparison of the iso-Gaussian function and LOR-PDF showed that: 1) without positron range and acolinearity effects, the LOR-PDF achieved better or similar trade-offs of contrast recovery and noise for objects of 4-mm radius or larger, and this advantage extended to smaller objects (e.g. 2-mm radius sphere, 0.6-mm radius hot-rods) at higher iteration numbers; and 2) with positron range and acolinearity effects, the iso-Gaussian achieved similar or better resolution recovery depending on the significance of positron range effect. We conclude that the 3-D LOR-PDF approach is an effective method to generate an accurate and compact system matrix. However, when used directly in expectation-maximization based list-mode iterative reconstruction algorithms such as MOLAR, its superiority is not clear. For this

  9. Assessment of a three-dimensional line-of-response probability density function system matrix for PET

    NASA Astrophysics Data System (ADS)

    Yao, Rutao; Ramachandra, Ranjith M.; Mahajan, Neeraj; Rathod, Vinay; Gunasekar, Noel; Panse, Ashish; Ma, Tianyu; Jian, Yiqiang; Yan, Jianhua; Carson, Richard E.

    2012-11-01

    To achieve optimal PET image reconstruction through better system modeling, we developed a system matrix that is based on the probability density function for each line of response (LOR-PDF). The LOR-PDFs are grouped by LOR-to-detector incident angles to form a highly compact system matrix. The system matrix was implemented in the MOLAR list mode reconstruction algorithm for a small animal PET scanner. The impact of LOR-PDF on reconstructed image quality was assessed qualitatively as well as quantitatively in terms of contrast recovery coefficient (CRC) and coefficient of variance (COV), and its performance was compared with a fixed Gaussian (iso-Gaussian) line spread function. The LOR-PDFs of three coincidence signal emitting sources, (1) ideal positron emitter that emits perfect back-to-back γ rays (γγ) in air; (2) fluorine-18 (18F) nuclide in water; and (3) oxygen-15 (15O) nuclide in water, were derived, and assessed with simulated and experimental phantom data. The derived LOR-PDFs showed anisotropic and asymmetric characteristics dependent on LOR-detector angle, coincidence emitting source, and the medium, consistent with common PET physical principles. The comparison of the iso-Gaussian function and LOR-PDF showed that: (1) without positron range and acollinearity effects, the LOR-PDF achieved better or similar trade-offs of contrast recovery and noise for objects of 4 mm radius or larger, and this advantage extended to smaller objects (e.g. 2 mm radius sphere, 0.6 mm radius hot-rods) at higher iteration numbers; and (2) with positron range and acollinearity effects, the iso-Gaussian achieved similar or better resolution recovery depending on the significance of positron range effect. We conclude that the 3D LOR-PDF approach is an effective method to generate an accurate and compact system matrix. However, when used directly in expectation-maximization based list-mode iterative reconstruction algorithms such as MOLAR, its superiority is not clear. For this

  10. Transfer-matrix approach for modulated structures with defects

    SciTech Connect

    Kostyrko, T.; Institute of Physics, A. Mickiewicz University, ulica Umultowska 85, 61-614 Poznan,

    2000-07-15

    We consider scattering of electrons by defects in a periodically modulated, quasi-one-dimensional structure, within a tight-binding model. Combining a transfer matrix method and a Green function method we derive a formula for a Landauer conductance and show its equivalence to the result of Kubo linear response theory. We obtain explicitly unperturbed lattice Green functions from their equations of motion, using the transfer matrices. We apply the presented formalism in computations of the conductance of several multiband modulated structures with defects: (a) carbon nanotubes (b) two-dimensional (2D) superlattice (c) modulated leads with 1D wire in the tunneling regime. (c) 2000 The American Physical Society.

  11. Many-body localization and transition by density matrix renormalization group and exact diagonalization studies

    NASA Astrophysics Data System (ADS)

    Lim, S. P.; Sheng, D. N.

    2016-07-01

    A many-body localized (MBL) state is a new state of matter emerging in a disordered interacting system at high-energy densities through a disorder-driven dynamic phase transition. The nature of the phase transition and the evolution of the MBL phase near the transition are the focus of intense theoretical studies with open issues in the field. We develop an entanglement density matrix renormalization group (En-DMRG) algorithm to accurately target highly excited states for MBL systems. By studying the one-dimensional Heisenberg spin chain in a random field, we demonstrate the accuracy of the method in obtaining energy eigenstates and the corresponding statistical results of quantum states in the MBL phase. Based on large system simulations by En-DMRG for excited states, we demonstrate some interesting features in the entanglement entropy distribution function, which is characterized by two peaks: one at zero and another one at the quantized entropy S =ln2 with an exponential decay tail on the S >ln2 side. Combining En-DMRG with exact diagonalization simulations, we demonstrate that the transition from the MBL phase to the delocalized ergodic phase is driven by rare events where the locally entangled spin pairs develop power-law correlations. The corresponding phase diagram contains an intermediate or crossover regime, which has power-law spin-z correlations resulting from contributions of the rare events. We discuss the physical picture for the numerical observations in this regime, where various distribution functions are distinctly different from results deep in the ergodic and MBL phases for finite-size systems. Our results may provide new insights for understanding the phase transition in such systems.

  12. Random Matrix Approach to Quantum Adiabatic Evolution Algorithms

    NASA Technical Reports Server (NTRS)

    Boulatov, Alexei; Smelyanskiy, Vadier N.

    2004-01-01

    We analyze the power of quantum adiabatic evolution algorithms (Q-QA) for solving random NP-hard optimization problems within a theoretical framework based on the random matrix theory (RMT). We present two types of the driven RMT models. In the first model, the driving Hamiltonian is represented by Brownian motion in the matrix space. We use the Brownian motion model to obtain a description of multiple avoided crossing phenomena. We show that the failure mechanism of the QAA is due to the interaction of the ground state with the "cloud" formed by all the excited states, confirming that in the driven RMT models. the Landau-Zener mechanism of dissipation is not important. We show that the QAEA has a finite probability of success in a certain range of parameters. implying the polynomial complexity of the algorithm. The second model corresponds to the standard QAEA with the problem Hamiltonian taken from the Gaussian Unitary RMT ensemble (GUE). We show that the level dynamics in this model can be mapped onto the dynamics in the Brownian motion model. However, the driven RMT model always leads to the exponential complexity of the algorithm due to the presence of the long-range intertemporal correlations of the eigenvalues. Our results indicate that the weakness of effective transitions is the leading effect that can make the Markovian type QAEA successful.

  13. Density approach to ballistic anomalous diffusion: An exact analytical treatment

    NASA Astrophysics Data System (ADS)

    Bologna, Mauro; Ascolani, Gianluca; Grigolini, Paolo

    2010-04-01

    This paper addresses the problem of deriving the probability distribution density of a diffusion process generated by a nonergodic dichotomous fluctuation using the Liouville equation (density method). The velocity of the diffusing particles fluctuates from the value of 1 to the value of -1, and back, with the distribution density of time durations τ of the two states proportional to 1/τμ in the asymptotic time limit. The adopted density method allows us to establish an exact analytical expression for the probability distribution density of the diffusion process generated by these fluctuations. Contrary to intuitive expectations, the central part of the diffusion distribution density is not left empty when moving from μ >2 (ergodic condition) to μ <2 (nonergodic condition). The intuitive expectation is realized for μ <μcr, with μcr≈1.6. For values of μ >μcr, the monomodal distribution density with a minimum at the origin is turned into a bimodal one, with a central bump whose intensity increases for μ →2. The exact theoretical treatment applies to the asymptotic time limit, which establishes for the diffusion process the ballistic scaling value δ =1. To assess the time evolution toward this asymptotic time condition, we use a numerical approach which relates the emergence of the central bump at μ =μcr with the generation of the ordinary scaling δ =0.5, which lasts for larger and larger times for μ coming closer and closer to the critical value μ =2. We assign to the waiting time distribution density two different analytical forms: one derived from the Manneville intermittence (MI) theory and one from the Mittag-Leffler (ML) survival probability. The adoption of the ML waiting time distribution density generates an exact analytical prediction, whereas the MI method allows us to get the same asymptotic time limit as the ML one for μ <2 as a result of an approximation. The joint adoption of these two waiting time distribution densities sheds

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

    SciTech Connect

    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.

  15. Spin Density Matrix Elements in Exclusive Production of Omega Mesons at HERMES

    NASA Astrophysics Data System (ADS)

    Marukyan, Hrachya

    2016-02-01

    Exclusive electroproduction of ω mesons on unpolarized hydrogen and deuterium targets is studied at HERMES in the kinematic region of Q2 > 1.0GeV2, 3.0GeV < W < 6.3GeV, and ‑ t‧ < 0.2GeV2. The data were accumulated during the 1996-2007 running period using the 27.6GeV longitudinally polarized electron or positron beams at HERA. The determination of the virtual-photon longitudinal-to-transverse cross-section ratio shows that a considerable part of the cross section arises from transversely polarized photons. Spin density matrix elements are derived and presented in projections of Q2 or ‑ t‧. Violation of s-channel helicity conservation is observed for some of these elements. A sizable contribution from unnatural-parity-exchange amplitudes is found and the phase shift between those amplitudes that describe transverse ω production by longitudinal and transverse virtual photons is determined for the first time. Good agreement is found between the HERMES proton data and results of a pQCD-inspired phenomenological model that includes pion-pole contributions.

  16. Density matrix renormalization group study of Y-junction spin systems

    NASA Astrophysics Data System (ADS)

    Guo, Haihui

    Junction systems are important to understand both from the fundamental and the practical point of view, as they are essential components in existing and future electronic and spintronic devices. With the continuous advance of technology, device size will eventual reach the atomic scale. Some of the most interesting and useful junction systems will be strongly correlated. We chose the Density Matrix Renormalization Group method to study two types of Y-junction systems, the Y and YDelta junctions, on strongly correlated spin chains. With new ideas coming from the quantum information field, we have made a very efficient. Y-junction DMRG algorithm, which improves the overall CUB cost from O(m6) to O(m4), where m is the number of states kept per block. We studied the ground state properties, the correlation length, and investigated the degeneracy problem on the Y and YDelta junctions. For the excited states, we researched the existence of magnon bound states for various conditions, and have shown that the bound state exists when the central coupling constant is small.

  17. Decomposition of density matrix renormalization group states into a Slater determinant basis

    NASA Astrophysics Data System (ADS)

    Moritz, Gerrit; Reiher, Markus

    2007-06-01

    The quantum chemical density matrix renormalization group (DMRG) algorithm is difficult to analyze because of the many numerical transformation steps involved. In particular, a decomposition of the intermediate and the converged DMRG states in terms of Slater determinants has not been accomplished yet. This, however, would allow one to better understand the convergence of the algorithm in terms of a configuration interaction expansion of the states. In this work, the authors fill this gap and provide a determinantal analysis of DMRG states upon convergence to the final states. The authors show that upon convergence, DMRG provides the same complete-active-space expansion for a given set of active orbitals as obtained from a corresponding configuration interaction calculation. Additional insight into DMRG convergence is provided, which cannot be obtained from the inspection of the total electronic energy alone. Indeed, we will show that the total energy can be misleading as a decrease of this observable during DMRG microiteration steps may not necessarily be taken as an indication for the pickup of essential configurations in the configuration interaction expansion. One result of this work is that a fine balance can be shown to exist between the chosen orbital ordering, the guess for the environment operators, and the choice of the number of renormalized states. This balance can be well understood in terms of the decomposition of total and system states in terms of Slater determinants.

  18. Decomposition of density matrix renormalization group states into a Slater determinant basis.

    PubMed

    Moritz, Gerrit; Reiher, Markus

    2007-06-28

    The quantum chemical density matrix renormalization group (DMRG) algorithm is difficult to analyze because of the many numerical transformation steps involved. In particular, a decomposition of the intermediate and the converged DMRG states in terms of Slater determinants has not been accomplished yet. This, however, would allow one to better understand the convergence of the algorithm in terms of a configuration interaction expansion of the states. In this work, the authors fill this gap and provide a determinantal analysis of DMRG states upon convergence to the final states. The authors show that upon convergence, DMRG provides the same complete-active-space expansion for a given set of active orbitals as obtained from a corresponding configuration interaction calculation. Additional insight into DMRG convergence is provided, which cannot be obtained from the inspection of the total electronic energy alone. Indeed, we will show that the total energy can be misleading as a decrease of this observable during DMRG microiteration steps may not necessarily be taken as an indication for the pickup of essential configurations in the configuration interaction expansion. One result of this work is that a fine balance can be shown to exist between the chosen orbital ordering, the guess for the environment operators, and the choice of the number of renormalized states. This balance can be well understood in terms of the decomposition of total and system states in terms of Slater determinants. PMID:17614539

  19. Density-matrix renormalization group study of the extended Kitaev-Heisenberg model

    NASA Astrophysics Data System (ADS)

    Shinjo, Kazuya; Sota, Shigetoshi; Tohyama, Takami

    2015-02-01

    We study an extended Kitaev-Heisenberg model including additional anisotropic couplings by using the two-dimensional density-matrix renormalization group method. Calculating the ground-state energy, entanglement entropy, and spin-spin correlation functions, we make a phase diagram of the extended Kitaev-Heisenberg model around the spin-liquid phase. We find a zigzag antiferromagnetic phase, a ferromagnetic phase, a 120∘ antiferromagnetic phase, and two kinds of incommensurate phases around the Kitaev spin-liquid phase. Furthermore, we study the entanglement spectrum of the model, and we find that entanglement levels in the Kitaev spin-liquid phase are degenerate forming pairs, but those in the magnetically ordered phases are nondegenerate. The Schmidt gap defined as the energy difference between the lowest two levels changes at the phase boundary adjacent to the Kitaev spin-liquid phase. However, we find that phase boundaries between magnetically ordered phases do not necessarily agree with the change of the Schmidt gap.

  20. Electron scattering from large molecules: a 3d finite element R-matrix approach

    NASA Astrophysics Data System (ADS)

    Tonzani, Stefano; Greene, Chris H.

    2005-05-01

    To solve the Schr"odinger equation for scattering of a low energy electron from a molecule, we present a three-dimensional finite element R-matrix method [S. Tonzani and C. H. Greene, J. Chem. Phys. 122 01411, (2005)]. Using the static exchange and local density approximations, we can use directly the molecular potentials extracted from ab initio codes (GAUSSIAN 98 in the work described here). A local polarization potential based on density functional theory [F. A. Gianturco and A. Rodriguez-Ruiz, Phys. Rev. A 47, 1075 (1993)] approximately describes the long range attraction to the molecular target induced by the scattering electron without adjustable parameters. We have used this approach successfully in calculations of cross sections for small and medium sized molecules (like SF6, XeF6, C60 and Uracil). This method will be useful to treat the electron-induced dynamics of extended molecular systems, possibly of biological interest, where oth er more complex ab initio methods are difficult to apply.

  1. Random matrix approach to the dynamics of stock inventory variations

    NASA Astrophysics Data System (ADS)

    Zhou, Wei-Xing; Mu, Guo-Hua; Kertész, János

    2012-09-01

    It is well accepted that investors can be classified into groups owing to distinct trading strategies, which forms the basic assumption of many agent-based models for financial markets when agents are not zero-intelligent. However, empirical tests of these assumptions are still very rare due to the lack of order flow data. Here we adopt the order flow data of Chinese stocks to tackle this problem by investigating the dynamics of inventory variations for individual and institutional investors that contain rich information about the trading behavior of investors and have a crucial influence on price fluctuations. We find that the distributions of cross-correlation coefficient Cij have power-law forms in the bulk that are followed by exponential tails, and there are more positive coefficients than negative ones. In addition, it is more likely that two individuals or two institutions have a stronger inventory variation correlation than one individual and one institution. We find that the largest and the second largest eigenvalues (λ1 and λ2) of the correlation matrix cannot be explained by random matrix theory and the projections of investors' inventory variations on the first eigenvector u(λ1) are linearly correlated with stock returns, where individual investors play a dominating role. The investors are classified into three categories based on the cross-correlation coefficients CV R between inventory variations and stock returns. A strong Granger causality is unveiled from stock returns to inventory variations, which means that a large proportion of individuals hold the reversing trading strategy and a small part of individuals hold the trending strategy. Our empirical findings have scientific significance in the understanding of investors' trading behavior and in the construction of agent-based models for emerging stock markets.

  2. Random matrix approach to quantum adiabatic evolution algorithms

    SciTech Connect

    Boulatov, A.; Smelyanskiy, V.N.

    2005-05-15

    We analyze the power of the quantum adiabatic evolution algorithm (QAA) for solving random computationally hard optimization problems within a theoretical framework based on random matrix theory (RMT). We present two types of driven RMT models. In the first model, the driving Hamiltonian is represented by Brownian motion in the matrix space. We use the Brownian motion model to obtain a description of multiple avoided crossing phenomena. We show that nonadiabatic corrections in the QAA are due to the interaction of the ground state with the 'cloud' formed by most of the excited states, confirming that in driven RMT models, the Landau-Zener scenario of pairwise level repulsions is not relevant for the description of nonadiabatic corrections. We show that the QAA has a finite probability of success in a certain range of parameters, implying a polynomial complexity of the algorithm. The second model corresponds to the standard QAA with the problem Hamiltonian taken from the RMT Gaussian unitary ensemble (GUE). We show that the level dynamics in this model can be mapped onto the dynamics in the Brownian motion model. For this reason, the driven GUE model can also lead to polynomial complexity of the QAA. The main contribution to the failure probability of the QAA comes from the nonadiabatic corrections to the eigenstates, which only depend on the absolute values of the transition amplitudes. Due to the mapping between the two models, these absolute values are the same in both cases. Our results indicate that this 'phase irrelevance' is the leading effect that can make both the Markovian- and GUE-type QAAs successful.

  3. Quantitative bone matrix density measurement by water- and fat-suppressed proton projection MRI (WASPI) with polymer calibration phantoms.

    PubMed

    Cao, Haihui; Ackerman, Jerome L; Hrovat, Mirko I; Graham, Lila; Glimcher, Melvin J; Wu, Yaotang

    2008-12-01

    The density of the organic matrix of bone substance is a critical parameter necessary to clinically evaluate and distinguish structural and metabolic pathological conditions such as osteomalacia in adults and rickets in growing children. Water- and fat-suppressed proton projection MRI (WASPI) was developed as a noninvasive means to obtain this information. In this study, a density calibration phantom was developed to convert WASPI intensity to true bone matrix density. The phantom contained a specifically designed poly(ethylene oxide)/poly(methyl methacrylate) (PEO/PMMA) blend, whose MRI properties (T(1), T(2), and resonance linewidth) were similar to those of solid bone matrix (collagen, tightly bound water, and other immobile molecules), minimizing the need to correct for differences in T(1) and/or T(2) relaxation between the phantom and the subject. Cortical and trabecular porcine bone specimens were imaged using WASPI with the calibration phantom in the field of view (FOV) as a stable intensity reference. Gravimetric and amino acid analyses were carried out on the same specimens after WASPI, and the chemical results were found to be highly correlated (r(2) = 0.98 and 0.95, respectively) to the WASPI intensity. By this procedure the WASPI intensity can be used to obtain the true bone matrix mass density in g cm(-3). PMID:19025909

  4. Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. I. Hamiltonian matrix elements between internally contracted excited valence bond wave functions.

    PubMed

    Chen, Zhenhua; Chen, Xun; Wu, Wei

    2013-04-28

    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. PMID:23635123

  5. Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. I. Hamiltonian matrix elements between internally contracted excited valence bond wave functions

    NASA Astrophysics Data System (ADS)

    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.

  6. Exploiting the spatial locality of electron correlation within the parametric two-electron reduced-density-matrix method

    NASA Astrophysics Data System (ADS)

    DePrince, A. Eugene; Mazziotti, David A.

    2010-01-01

    The parametric variational two-electron reduced-density-matrix (2-RDM) method is applied to computing electronic correlation energies of medium-to-large molecular systems by exploiting the spatial locality of electron correlation within the framework of the cluster-in-molecule (CIM) approximation [S. Li et al., J. Comput. Chem. 23, 238 (2002); J. Chem. Phys. 125, 074109 (2006)]. The 2-RDMs of individual molecular fragments within a molecule are determined, and selected portions of these 2-RDMs are recombined to yield an accurate approximation to the correlation energy of the entire molecule. In addition to extending CIM to the parametric 2-RDM method, we (i) suggest a more systematic selection of atomic-orbital domains than that presented in previous CIM studies and (ii) generalize the CIM method for open-shell quantum systems. The resulting method is tested with a series of polyacetylene molecules, water clusters, and diazobenzene derivatives in minimal and nonminimal basis sets. Calculations show that the computational cost of the method scales linearly with system size. We also compute hydrogen-abstraction energies for a series of hydroxyurea derivatives. Abstraction of hydrogen from hydroxyurea is thought to be a key step in its treatment of sickle cell anemia; the design of hydroxyurea derivatives that oxidize more rapidly is one approach to devising more effective treatments.

  7. Density matrix embedding theory studies of the two-dimensional Hubbard model

    NASA Astrophysics Data System (ADS)

    Zheng, Bo-Xiao

    Density matrix embedding theory (DMET) provides a quantum embedding framework to compute the electronic structure in strongly correlated lattice systems. It has been applied to various model Hamiltonians and ab initio systems. In this talk, I will review the results obtained in the two-dimensional one-band Hubbard model using DMET. Over the last years, we mapped a calibrated ground-state phase diagram of the two-dimensional Hubbard model, concerning magnetic, superconducting and various inhomogeneous phases. Based on the results from this work, as well as the consistent data from other numerical methods, we are able to conclude that many parts of the Hubbard phase diagram is already settled up to an accurate energy scale of 0.001t. Recently, by using large-scale auxiliary-field quantum Monte Carlo (AFQMC) in the impurity problem, we are able to treat much larger embedded clusters at half-filling (and with the constrained path approximation at non-half-filling), which provides a deeper understanding on the finite-size effects of energy and observables in both quantum embedding and finite cluster numerical methods. Finally, we systematically investigated the putative inhomogeneous phases in the underdoped, strong coupling Hubbard model, proposing new inhomogeneous patterns as strong candidates for the ground state. Reference: [1] Bo-Xiao Zheng, Garnet K.-L. Chan, arXiv:1504.01784 [2] J.P.F. Leblanc, Andrey E. Antipov, et al., arXiv:1505.02290 We acknowledge funding from the US Department of Energy, Office of Science, through DE-SC0008624 and DE-SC0010530. This work was also performed as part of the Simons Collaboration on the Many Electron Problem, sponsored by the Simons Foundation.

  8. Ab initio density matrix renormalization group study of magnetic coupling in dinuclear iron and chromium complexes

    SciTech Connect

    Harris, Travis V.; Morokuma, Keiji; Kurashige, Yuki; Yanai, Takeshi

    2014-02-07

    The applicability of ab initio multireference wavefunction-based methods to the study of magnetic complexes has been restricted by the quickly rising active-space requirements of oligonuclear systems and dinuclear complexes with S > 1 spin centers. Ab initio density matrix renormalization group (DMRG) methods built upon an efficient parameterization of the correlation network enable the use of much larger active spaces, and therefore may offer a way forward. Here, we apply DMRG-CASSCF to the dinuclear complexes [Fe{sub 2}OCl{sub 6}]{sup 2−} and [Cr{sub 2}O(NH{sub 3}){sub 10}]{sup 4+}. After developing the methodology through systematic basis set and DMRG M testing, we explore the effects of extended active spaces that are beyond the limit of conventional methods. We find that DMRG-CASSCF with active spaces including the metal d orbitals, occupied bridging-ligand orbitals, and their virtual double shells already capture a major portion of the dynamic correlation effects, accurately reproducing the experimental magnetic coupling constant (J) of [Fe{sub 2}OCl{sub 6}]{sup 2−} with (16e,26o), and considerably improving the smaller active space results for [Cr{sub 2}O(NH{sub 3}){sub 10}]{sup 4+} with (12e,32o). For comparison, we perform conventional MRCI+Q calculations and find the J values to be consistent with those from DMRG-CASSCF. In contrast to previous studies, the higher spin states of the two systems show similar deviations from the Heisenberg spectrum, regardless of the computational method.

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

    PubMed

    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. PMID:12554071

  10. Durability of a polymer matrix composite: Neural networks approach

    NASA Astrophysics Data System (ADS)

    Al-Haik, Marwan S.

    In this study, the viscoplastic behavior of a carbon-fiber/thixotropic-epoxy matrix composite was investigated through two deferent modeling efforts. The first model is phenomenological in nature and it utilizes the tensile and stress relaxation experiments to predict the creep strain. In the second model, the composite viscoplastic behavior is no longer represented by closed-form constitutive laws, but it is captured by a neural network formulation. The composite was processed and cured using hand lay-up technique together with autoclave curing system. By performing thermomechanical analysis and differential scanning calorimetry, the glass transition temperature of the composite was noticed to degrade. Experiments were performed to examine the tensile, creep, and load relaxation behavior of the composite under different temperatures. It was found that the composite strength and stiffness decrease significantly at elevated temperatures. A phenomenological model was constructed based on the overstress viscoplastic model. In this model, four material's parameters are extracted from tensile and load relaxation tests. These parameters are used by a system of coupled equations to predict the creep strain. The results of the phenomenological model were satisfactory for predicting creep at low temperature conditions, but for the high stress-high temperature regimes, the model failed to predict the creep strain accurately. The neural network model was built directly from the experimental creep tests performed at various stress-temperature conditions. The optimal structure of the neural network was achieved through the universal approximation theory and the dimensionality of the creep problem (stress, temperature, and time). The neural network model was trained to predict the creep strain based on the stress-temperature-time values. The performance of the neural model is captured by the mean squared error between the neural network prediction and the experimental creep

  11. A Wigner Monte Carlo approach to density functional theory

    NASA Astrophysics Data System (ADS)

    Sellier, J. M.; Dimov, I.

    2014-08-01

    In order to simulate quantum N-body systems, stationary and time-dependent density functional theories rely on the capacity of calculating the single-electron wave-functions of a system from which one obtains the total electron density (Kohn-Sham systems). In this paper, we introduce the use of the Wigner Monte Carlo method in ab-initio calculations. This approach allows time-dependent simulations of chemical systems in the presence of reflective and absorbing boundary conditions. It also enables an intuitive comprehension of chemical systems in terms of the Wigner formalism based on the concept of phase-space. Finally, being based on a Monte Carlo method, it scales very well on parallel machines paving the way towards the time-dependent simulation of very complex molecules. A validation is performed by studying the electron distribution of three different systems, a Lithium atom, a Boron atom and a hydrogenic molecule. For the sake of simplicity, we start from initial conditions not too far from equilibrium and show that the systems reach a stationary regime, as expected (despite no restriction is imposed in the choice of the initial conditions). We also show a good agreement with the standard density functional theory for the hydrogenic molecule. These results demonstrate that the combination of the Wigner Monte Carlo method and Kohn-Sham systems provides a reliable computational tool which could, eventually, be applied to more sophisticated problems.

  12. Approaches to 100 Gbit/sq. in. recording density

    NASA Technical Reports Server (NTRS)

    Kryder, Mark H.

    1994-01-01

    A recording density of 10 Gbit/sq. in. is being pursued by a number of companies and universities in the National Storage Industry Consortium. It is widely accepted that this goal will be achieved in the laboratory within a few years. In this paper approaches to achieving 100 Gbit/sq. in. storage densities are considered. A major obstacle to continued scaling of magnetic recording to higher densities is that as the bit size is reduced, the grain size in the magnetic media must be reduced in order that media noise does not become so large that the signal to noise ratio (SNR) degrades sufficiently to make detection impossible. At 100 Gbit/sq. in., the bit size is only 0.006 square micrometers, which, in order to achieve 30 dB SNR, requires a grain size of about 2.5 nm. Such small grains are subject to thermal instability, and the recorded information will degrade over time unless the magnetic anisotropy of the materials used is increased significantly, or the media thickness is made much larger than expected on the basis of scaling today's longitudinal media thickness.

  13. The matrix approach to mental health care: Experiences in Florianopolis, Brazil.

    PubMed

    Soares, Susana; de Oliveira, Walter Ferreira

    2016-03-01

    This article reports on the experience of a matrix approach to mental health in primary health care. Professionals who work in the Family Health Support Nuclei, Núcleos de Apoio à Saúde da Família, pointed to challenges of this approach, especially regarding the difficulties of introducing pedagogic actions in the health field and problems related to work relationships. As the matrix approach and its practice are new aspects of the Brazilian Unified Health System, the academic knowledge must walk hand in hand with everyday professional practice to help improve the quality of the services offered in this context. PMID:26987828

  14. Kinetic Density Functional Theory: A Microscopic Approach to Fluid Mechanics

    NASA Astrophysics Data System (ADS)

    Umberto Marini Bettolo, Marconi; Simone, Melchionna

    2014-10-01

    In the present paper we give a brief summary of some recent theoretical advances in the treatment of inhomogeneous fluids and methods which have applications in the study of dynamical properties of liquids in situations of extreme confinement, such as nanopores, nanodevices, etc. The approach obtained by combining kinetic and density functional methods is microscopic, fully self-consistent and allows to determine both configurational and flow properties of dense fluids. The theory predicts the correct hydrodynamic behavior and provides a practical and numerical tool to determine how the transport properties are modified when the length scales of the confining channels are comparable with the size of the molecules. The applications range from the dynamics of simple fluids under confinement, to that of neutral binary mixtures and electrolytes where the theory in the limit of slow gradients reproduces the known phenomenological equations such as the Planck—Nernst—Poisson and the Smolochowski equations. The approach here illustrated allows for fast numerical solution of the evolution equations for the one-particle phase-space distributions by means of the weighted density lattice Boltzmann method and is particularly useful when one considers flows in complex geometries.

  15. Fragment approach to constrained density functional theory calculations using Daubechies wavelets

    SciTech Connect

    Ratcliff, Laura E.; Genovese, Luigi; Mohr, Stephan; Deutsch, Thierry

    2015-06-21

    In a recent paper, we presented a linear scaling Kohn-Sham density functional theory (DFT) code based on Daubechies wavelets, where a minimal set of localized support functions are optimized in situ and therefore adapted to the chemical properties of the molecular system. Thanks to the systematically controllable accuracy of the underlying basis set, this approach is able to provide an optimal contracted basis for a given system: accuracies for ground state energies and atomic forces are of the same quality as an uncontracted, cubic scaling approach. This basis set offers, by construction, a natural subset where the density matrix of the system can be projected. In this paper, we demonstrate the flexibility of this minimal basis formalism in providing a basis set that can be reused as-is, i.e., without reoptimization, for charge-constrained DFT calculations within a fragment approach. Support functions, represented in the underlying wavelet grid, of the template fragments are roto-translated with high numerical precision to the required positions and used as projectors for the charge weight function. We demonstrate the interest of this approach to express highly precise and efficient calculations for preparing diabatic states and for the computational setup of systems in complex environments.

  16. Fragment approach to constrained density functional theory calculations using Daubechies wavelets.

    PubMed

    Ratcliff, Laura E; Genovese, Luigi; Mohr, Stephan; Deutsch, Thierry

    2015-06-21

    In a recent paper, we presented a linear scaling Kohn-Sham density functional theory (DFT) code based on Daubechies wavelets, where a minimal set of localized support functions are optimized in situ and therefore adapted to the chemical properties of the molecular system. Thanks to the systematically controllable accuracy of the underlying basis set, this approach is able to provide an optimal contracted basis for a given system: accuracies for ground state energies and atomic forces are of the same quality as an uncontracted, cubic scaling approach. This basis set offers, by construction, a natural subset where the density matrix of the system can be projected. In this paper, we demonstrate the flexibility of this minimal basis formalism in providing a basis set that can be reused as-is, i.e., without reoptimization, for charge-constrained DFT calculations within a fragment approach. Support functions, represented in the underlying wavelet grid, of the template fragments are roto-translated with high numerical precision to the required positions and used as projectors for the charge weight function. We demonstrate the interest of this approach to express highly precise and efficient calculations for preparing diabatic states and for the computational setup of systems in complex environments. PMID:26093548

  17. Efficient tree tensor network states (TTNS) for quantum chemistry: Generalizations of the density matrix renormalization group algorithm

    NASA Astrophysics Data System (ADS)

    Nakatani, Naoki; Chan, Garnet Kin-Lic

    2013-04-01

    We investigate tree tensor network states for quantum chemistry. Tree tensor network states represent one of the simplest generalizations of matrix product states and the density matrix renormalization group. While matrix product states encode a one-dimensional entanglement structure, tree tensor network states encode a tree entanglement structure, allowing for a more flexible description of general molecules. We describe an optimal tree tensor network state algorithm for quantum chemistry. We introduce the concept of half-renormalization which greatly improves the efficiency of the calculations. Using our efficient formulation we demonstrate the strengths and weaknesses of tree tensor network states versus matrix product states. We carry out benchmark calculations both on tree systems (hydrogen trees and π-conjugated dendrimers) as well as non-tree molecules (hydrogen chains, nitrogen dimer, and chromium dimer). In general, tree tensor network states require much fewer renormalized states to achieve the same accuracy as matrix product states. In non-tree molecules, whether this translates into a computational savings is system dependent, due to the higher prefactor and computational scaling associated with tree algorithms. In tree like molecules, tree network states are easily superior to matrix product states. As an illustration, our largest dendrimer calculation with tree tensor network states correlates 110 electrons in 110 active orbitals.

  18. Matrix approach to frame analysis of Gabor-type image representation

    NASA Astrophysics Data System (ADS)

    Zibulski, Meir; Zeevi, Yehoshua Y.

    1993-11-01

    An approach for characterizing the properties of basis functions which constitute a finite scheme of discrete Gabor representation is presented in the context of oversampling. The approach is based on the concept of frames and utilizes the Piecewise Finite Zak Transform (PFZT). The frame operator associated with the Gabor-type frame is examined by representing the frame operator as a matrix-valued function in the PFZT domain. The frame property of the Gabor representation functions are examined in relation to the properties of the matrix-valued function. The frame bounds are calculated by means of the eigenvalues of the matrix-valued function, and the dual frame, which is used in calculation of the expansion coefficients, is expressed by means of the inverse matrix. DFT-based algorithms for computation of the expansion coefficients, and for the reconstruction of signals from these coefficients are generalized for the case of oversampling of the Gabor space.

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

    PubMed

    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

    2015-09-01

    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. PMID:26575902

  20. Chromatic compensation of broadband light diffraction: ABCD-matrix approach.

    PubMed

    Lancis, Jésus; Mínguez-Vega, Gladys; Tajahuerce, Enrique; Climent, Vicent; Andrés, Pedro; Caraquitena, José

    2004-10-01

    Compensation of chromatic dispersion for the optical implementation of mathematical transformations has proved to be an important tool in the design of new optical methods for full-color signal processing. A novel approach for designing dispersion-compensated, broadband optical transformers, both Fourier and Fresnel, based on the collimated Fresnel number is introduced. In a second stage, the above framework is fully exploited to achieve the optical implementation of the fractional Fourier transform (FRT) of any diffracting screen with broadband illumination. Moreover, we demonstrate that the amount of shift variance of the dispersion-compensated FRT can be tuned continuously from the spatial domain, which is totally space variant, to the spectral domain, which is totally space invariant, with the chromatic correction remaining unaltered. PMID:15497415

  1. Modeling State-Space Aeroelastic Systems Using a Simple Matrix Polynomial Approach for the Unsteady Aerodynamics

    NASA Technical Reports Server (NTRS)

    Pototzky, Anthony S.

    2008-01-01

    A simple matrix polynomial approach is introduced for approximating unsteady aerodynamics in the s-plane and ultimately, after combining matrix polynomial coefficients with matrices defining the structure, a matrix polynomial of the flutter equations of motion (EOM) is formed. A technique of recasting the matrix-polynomial form of the flutter EOM into a first order form is also presented that can be used to determine the eigenvalues near the origin and everywhere on the complex plane. An aeroservoelastic (ASE) EOM have been generalized to include the gust terms on the right-hand side. The reasons for developing the new matrix polynomial approach are also presented, which are the following: first, the "workhorse" methods such as the NASTRAN flutter analysis lack the capability to consistently find roots near the origin, along the real axis or accurately find roots farther away from the imaginary axis of the complex plane; and, second, the existing s-plane methods, such as the Roger s s-plane approximation method as implemented in ISAC, do not always give suitable fits of some tabular data of the unsteady aerodynamics. A method available in MATLAB is introduced that will accurately fit generalized aerodynamic force (GAF) coefficients in a tabular data form into the coefficients of a matrix polynomial form. The root-locus results from the NASTRAN pknl flutter analysis, the ISAC-Roger's s-plane method and the present matrix polynomial method are presented and compared for accuracy and for the number and locations of roots.

  2. A synthetic approach to the transfer matrix method in classical and quantum physics

    NASA Astrophysics Data System (ADS)

    Pujol, O.; Pérez, J. P.

    2007-07-01

    The aim of this paper is to propose a synthetic approach to the transfer matrix method in classical and quantum physics. This method is an efficient tool to deal with complicated physical systems of practical importance in geometrical light or charged particle optics, classical electronics, mechanics, electromagnetics and quantum physics. Teaching would benefit by using the abcd-matrix which in addition is easy to implement on a personal computer.

  3. Two matrix approaches for aerial image formation obtained by extending and modifying the transmission cross coefficients.

    PubMed

    Yamazoe, Kenji

    2010-06-01

    This paper physically compares two different matrix representations of partially coherent imaging with the introduction of matrices E and Z, containing the source, object, and pupil. The matrix E is obtained by extending the Hopkins transmission cross coefficient (TCC) approach such that the pupil function is shifted while the matrix Z is obtained by shifting the object spectrum. The aerial image I can be written as a convex quadratic form I = = , where |phi> is a column vector representing plane waves. It is shown that rank(Z) < or = rank(E) = rank(T) = N, where T is the TCC matrix and N is the number of the point sources for a given unpolarized illumination. Therefore, the matrix Z requires fewer than N eigenfunctions for a complete aerial image formation, while the matrix E or T always requires N eigenfunctions. More importantly, rank(Z) varies depending on the degree of coherence determined by the von Neumann entropy, which is shown to relate to the mutual intensity. For an ideal pinhole as an object, emitting spatially coherent light, only one eigenfunction--i.e., the pupil function--is enough to describe the coherent imaging. In this case, we obtain rank(Z) = 1 and the pupil function as the only eigenfunction regardless of the illumination. However, rank(E) = rank(T) = N even when the object is an ideal pinhole. In this sense, aerial image formation with the matrix Z is physically more meaningful than with the matrix E. The matrix Z is decomposed as B(dagger)B, where B is a singular matrix, suggesting that the matrix B as well as Z is a principal operator characterizing the degree of coherence of the partially coherent imaging. PMID:20508699

  4. A phenomenological density-scaling approach to lamellipodial actin dynamics†

    PubMed Central

    Lewalle, Alexandre; Fritzsche, Marco; Wilson, Kerry; Thorogate, Richard; Duke, Tom; Charras, Guillaume

    2014-01-01

    The integration of protein function studied in vitro in a dynamic system like the cell lamellipodium remains a significant challenge. One reason is the apparent contradictory effect that perturbations of some proteins can have on the overall lamellipodium dynamics, depending on exact conditions. Theoretical modelling offers one approach for understanding the balance between the mechanisms that drive and regulate actin network growth and decay. Most models use a ‘bottom-up’ approach, involving explicitly assembling biochemical components to simulate observable behaviour. Their correctness therefore relies on both the accurate characterization of all the components and the completeness of the relevant processes involved. To avoid potential pitfalls due to this uncertainty, we used an alternative ‘top-down’ approach, in which measurable features of lamellipodium behaviour, here observed in two different cell types (HL60 and B16-F1), directly inform the development of a simple phenomenological model of lamellipodium dynamics. We show that the kinetics of F-actin association and dissociation scales with the local F-actin density, with no explicit location dependence. This justifies the use of a simplified kinetic model of lamellipodium dynamics that yields predictions testable by pharmacological or genetic intervention. A length-scale parameter (the lamellipodium width) emerges from this analysis as an experimentally accessible probe of network regulatory processes. PMID:25485077

  5. A new approach to calculate the transport matrix in RF cavities

    SciTech Connect

    Eidelman, Yu.; Mokhov, N.; Nagaitsev, S.; Solyak, N.; /Fermilab

    2011-03-01

    A realistic approach to calculate the transport matrix in RF cavities is developed. It is based on joint solution of equations of longitudinal and transverse motion of a charged particle in an electromagnetic field of the linac. This field is a given by distribution (measured or calculated) of the component of the longitudinal electric field on the axis of the linac. New approach is compared with other matrix methods to solve the same problem. The comparison with code ASTRA has been carried out. Complete agreement for tracking results for a TESLA-type cavity is achieved. A corresponding algorithm will be implemented into the MARS15 code. A realistic approach to calculate the transport matrix in RF cavities is developed. Complete agreement for tracking results with existed code ASTRA is achieved. New algorithm will be implemented into MARS15 code.

  6. Experimental determination of the H( n =3) density matrix for 80-keV H sup + on He

    SciTech Connect

    Ashburn, J.R.; Cline, R.A.; Stone, C.D.; van der Burgt, P.J.M.; Westerveld, W.B.; Risley, J.S. )

    1989-11-01

    The density matrix is determined for H({ital n}=3) atoms produced in axially symmetric electron-transfer collisions of 80-keV protons on helium. In the experiment axial or transverse electric fields with respect to the proton beam are applied to the collision region. The intensity and polarization of Balmer-{alpha} radiation emitted by the H({ital n}=3) atoms are measured as a function of the strength of the external electric field. Detailed analysis of the measured optical signals, taking into account the time evolution of the H({ital n}=3) atoms in the applied electric field, makes it possible to extract the complete density matrix of the H({ital n}=3) atoms at the moment of their formation, averaged over all impact parameters. Significant improvements in the experimental technique and in the data analysis associated with the fit of the density matrix to the optical signals have eliminated systematic effects that were present in our previous work (Phys. Rev. A 33, 276 (1986)).

  7. A mixed basis density functional approach for low dimensional systems with B-splines

    NASA Astrophysics Data System (ADS)

    Ren, Chung-Yuan; Hsue, Chen-Shiung; Chang, Yia-Chung

    2015-03-01

    A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction. B-splines have the following advantages: (1) the associated matrix elements are sparse, (2) B-splines possess a superior treatment of derivatives, (3) B-splines are not associated with atomic positions when the geometry structure is optimized, making the geometry optimization easy to implement. With this mixed basis set we can directly calculate the total energy of the system instead of using the conventional supercell model with a slab sandwiched between vacuum regions. A generalized Lanczos-Krylov iterative method is implemented for the diagonalization of the Hamiltonian matrix. To demonstrate the present approach, we apply it to study the C(001)-(2×1) surface with the norm-conserving pseudopotential, the n-type δ-doped graphene, and graphene nanoribbon with Vanderbilt's ultra-soft pseudopotentials. All the resulting electronic structures were found to be in good agreement with those obtained by the VASP code, but with a reduced number of basis.

  8. A Physically Based Approach for Modeling Multiphase Fracture-Matrix Interaction in Fractured Porous Media

    SciTech Connect

    Y. Wu; L. Pan; K. Pruess

    2004-03-16

    Modeling fracture-matrix interaction within a complex multiple phase flow system is a key issue for fractured reservoir simulation. Commonly used mathematical models for dealing with such interactions employ a dual- or multiple-continuum concept, in which fractures and matrix are represented as overlapping, different, but interconnected continua, described by parallel sets of conservation equations. The conventional single-point upstream weighting scheme, in which the fracture relative permeability is used to represent the counterpart at the fracture-matrix interface, is the most common scheme by which to estimate flow mobility for fracture-matrix flow terms. However, such a scheme has a serious flaw, which may lead to unphysical solutions or significant numerical errors. To overcome the limitation of the conventional upstream weighting scheme, this paper presents a physically based modeling approach for estimating physically correct relative permeability in calculating multiphase flow between fractures and the matrix, using continuity of capillary pressure at the fracture-matrix interface. The proposed approach has been implemented into two multiphase reservoir simulators and verified using analytical solutions and laboratory experimental data. The new method is demonstrated to be accurate, numerically efficient, and easy to implement in dual- or multiple-continuum models.

  9. A Physically Based Approach for Modeling Multiphase Fracture-Matrix Interaction in Fractured Porous Media

    SciTech Connect

    Wu, Yu-Shu; Pan, Lehua; Pruess, Karsten

    2004-03-15

    Modeling fracture-matrix interaction within a complex multiple phase flow system is a key issue for fractured reservoir simulation. Commonly used mathematical models for dealing with such interactions employ a dual- or multiple-continuum concept, in which fractures and matrix are represented as overlapping, different, but interconnected continua, described by parallel sets of conservation equations. The conventional single-point upstream weighting scheme, in which the fracture relative permeability is used to represent the counterpart at the fracture-matrix interface, is the most common scheme by which to estimate flow mobility for fracture-matrix flow terms. However, such a scheme has a serious flaw, which may lead to unphysical solutions or significant numerical errors. To overcome the limitation of the conventional upstream weighting scheme, this paper presents a physically based modeling approach for estimating physically correct relative permeability in calculating multiphase flow between fractures and the matrix, using continuity of capillary pressure at the fracture-matrix interface. The proposed approach has been implemented into two multiphase reservoir simulators and verified using analytical solutions and laboratory experimental data. The new method is demonstrated to be accurate, numerically efficient, and easy to implement in dual- or multiple-continuum models.

  10. Annihilating Filter-Based Low-Rank Hankel Matrix Approach for Image Inpainting.

    PubMed

    Jin, Kyong Hwan; Ye, Jong Chul

    2015-11-01

    In this paper, we propose a patch-based image inpainting method using a low-rank Hankel structured matrix completion approach. The proposed method exploits the annihilation property between a shift-invariant filter and image data observed in many existing inpainting algorithms. In particular, by exploiting the commutative property of the convolution, the annihilation property results in a low-rank block Hankel structure data matrix, and the image inpainting problem becomes a low-rank structured matrix completion problem. The block Hankel structured matrices are obtained patch-by-patch to adapt to the local changes in the image statistics. To solve the structured low-rank matrix completion problem, we employ an alternating direction method of multipliers with factorization matrix initialization using the low-rank matrix fitting algorithm. As a side product of the matrix factorization, locally adaptive dictionaries can be also easily constructed. Despite the simplicity of the algorithm, the experimental results using irregularly subsampled images as well as various images with globally missing patterns showed that the proposed method outperforms existing state-of-the-art image inpainting methods. PMID:26087492

  11. Manifestly Hermitian semiclassical expansion for the one-particle density matrix of a two-dimensional Fermi gas

    NASA Astrophysics Data System (ADS)

    Bencheikh, K.; van Zyl, B. P.; Berkane, K.

    2016-08-01

    The semiclassical ℏ expansion of the one-particle density matrix for a two-dimensional Fermi gas is calculated within the Wigner transform method of B. Grammaticos and A. Voros [Ann. Phys. (N.Y.) 123, 359 (1979), 10.1016/0003-4916(79)90343-9], originally developed in the context of nuclear physics. The method of Grammaticos and Voros has the virtue of preserving both the Hermiticity and idempotency of the density matrix to all orders in the ℏ expansion. As a topical application, we use our semiclassical expansion to go beyond the local-density approximation for the construction of the total dipole-dipole interaction energy functional of a two-dimensional, spin-polarized dipolar Fermi gas. We find a finite, second-order gradient correction to the Hartree-Fock energy, which takes the form ɛ (∇ρ ) 2/√{ρ } , with ɛ being small (|ɛ |≪1 ) and negative. We test the quality of the corrected energy by comparing it with the exact results available for harmonic confinement. Even for small particle numbers, the gradient correction to the dipole-dipole energy provides a significant improvement over the local-density approximation.

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

    ERIC Educational Resources Information Center

    Pujol, O.; Perez, J. P.

    2007-01-01

    The aim of this paper is to propose a synthetic approach to the transfer matrix method in classical and quantum physics. This method is an efficient tool to deal with complicated physical systems of practical importance in geometrical light or charged particle optics, classical electronics, mechanics, electromagnetics and quantum physics. Teaching…

  13. Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra.

    PubMed

    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. PMID:20866130

  14. An entropy-driven matrix completion (E-MC) approach to complex network mapping

    NASA Astrophysics Data System (ADS)

    Koochakzadeh, Ali; Pal, Piya

    2016-05-01

    Mapping the topology of a complex network in a resource-efficient manner is a challenging problem with applications in internet mapping, social network inference, and so forth. We propose a new entropy driven algorithm leveraging ideas from matrix completion, to map the network using monitors (or sensors) which, when placed on judiciously selected nodes, are capable of discovering their immediate neighbors. The main challenge is to maximize the portion of discovered network using only a limited number of available monitors. To this end, (i) a new measure of entropy or uncertainty is associated with each node, in terms of the currently discovered edges incident on that node, and (ii) a greedy algorithm is developed to select a candidate node for monitor placement based on its entropy. Utilizing the fact that many complex networks of interest (such as social networks), have a low-rank adjacency matrix, a matrix completion algorithm, namely 1-bit matrix completion, is combined with the greedy algorithm to further boost its performance. The low rank property of the network adjacency matrix can be used to extrapolate a portion of missing edges, and consequently update the node entropies, so as to efficiently guide the network discovery algorithm towards placing monitors on the nodes that can turn out to be more informative. Simulations performed on a variety of real world networks such as social networks and peer networks demonstrate the superior performance of the matrix-completion guided approach in discovering the network topology.

  15. Very high cell density perfusion of CHO cells anchored in a non-woven matrix-based bioreactor.

    PubMed

    Zhang, Ye; Stobbe, Per; Silvander, Christian Orrego; Chotteau, Véronique

    2015-11-10

    Recombinant Chinese Hamster Ovary (CHO) cells producing IgG monoclonal antibody were cultivated in a novel perfusion culture system CellTank, integrating the bioreactor and the cell retention function. In this system, the cells were harbored in a non-woven polyester matrix perfused by the culture medium and immersed in a reservoir. Although adapted to suspension, the CHO cells stayed entrapped in the matrix. The cell-free medium was efficiently circulated from the reservoir into- and through the matrix by a centrifugal pump placed at the bottom of the bioreactor resulting in highly homogenous concentrations of the nutrients and metabolites in the whole system as confirmed by measurements from different sampling locations. A real-time biomass sensor using the dielectric properties of living cells was used to measure the cell density. The performances of the CellTank were studied in three perfusion runs. A very high cell density measured as 200 pF/cm (where 1 pF/cm is equivalent to 1 × 10(6)viable cells/mL) was achieved at a perfusion rate of 10 reactor volumes per day (RV/day) in the first run. In the second run, the effect of cell growth arrest by hypothermia at temperatures lowered gradually from 37 °C to 29 °C was studied during 13 days at cell densities above 100 pF/cm. Finally a production run was performed at high cell densities, where a temperature shift to 31 °C was applied at cell density 100 pF/cm during a production period of 14 days in minimized feeding conditions. The IgG concentrations were comparable in the matrix and in the harvest line in all the runs, indicating no retention of the product of interest. The cell specific productivity was comparable or higher than in Erlenmeyer flask batch culture. During the production run, the final harvested IgG production was 35 times higher in the CellTank compared to a repeated batch culture in the same vessel volume during the same time period. PMID:26211737

  16. Filtered density function approach for reactive transport in groundwater

    NASA Astrophysics Data System (ADS)

    Suciu, Nicolae; Schüler, Lennart; Attinger, Sabine; Knabner, Peter

    2016-04-01

    Spatial filtering may be used in coarse-grained simulations (CGS) of reactive transport in groundwater, similar to the large eddy simulations (LES) in turbulence. The filtered density function (FDF), stochastically equivalent to a probability density function (PDF), provides a statistical description of the sub-grid, unresolved, variability of the concentration field. Besides closing the chemical source terms in the transport equation for the mean concentration, like in LES-FDF methods, the CGS-FDF approach aims at quantifying the uncertainty over the whole hierarchy of heterogeneity scales exhibited by natural porous media. Practically, that means estimating concentration PDFs on coarse grids, at affordable computational costs. To cope with the high dimensionality of the problem in case of multi-component reactive transport and to reduce the numerical diffusion, FDF equations are solved by particle methods. But, while trajectories of computational particles are modeled as stochastic processes indexed by time, the concentration's heterogeneity is modeled as a random field, with multi-dimensional, spatio-temporal sets of indices. To overcome this conceptual inconsistency, we consider FDFs/PDFs of random species concentrations weighted by conserved scalars and we show that their evolution equations can be formulated as Fokker-Planck equations describing stochastically equivalent processes in concentration-position spaces. Numerical solutions can then be approximated by the density in the concentration-position space of an ensemble of computational particles governed by the associated Itô equations. Instead of sequential particle methods we use a global random walk (GRW) algorithm, which is stable, free of numerical diffusion, and practically insensitive to the increase of the number of particles. We illustrate the general FDF approach and the GRW numerical solution for a reduced complexity problem consisting of the transport of a single scalar in groundwater

  17. Tests on the extracted current density of negative hydrogen ions from a single element of the matrix source

    SciTech Connect

    Lishev, St.; Yordanov, D. Shivarova, A.

    2015-04-08

    Concepts for the extraction of volume-produced negative hydrogen ions from a rf matrix source (a matrix of small-radius discharges with a planar-coil inductive driving) are presented and discussed based on experimental results for the current densities of the extracted ions and the co-extracted electrons. The experiment has been carried out in a single discharge of the source: a rf discharge with a radius of 2.25 cm inductively driven by a 3.5-turn planar coil. The length of the discharge tube, the area of the reference electrode inserted in the discharge volume, the discharge modes, the magnetic filter and its position along the discharge length, the position of the permanent magnets for the separation of the co-extracted electrons from the extracted ions in the extraction device and the bias applied to its first electrode are considered as factors influencing the extracted currents of negative ions.

  18. Density matrix for an electron confined in quantum dots under uniform magnetic field and static electrical field

    NASA Astrophysics Data System (ADS)

    Pang, Qian-Jun

    2007-01-01

    Using unitary transformations, this paper obtains the eigenvalues and the common eigenvector of Hamiltonian and a new-defined generalized angular momentum (Lz) for an electron confined in quantum dots under a uniform magnetic field (UMF) and a static electric field (SEF). It finds that the eigenvalue of Lz just stands for the expectation value of a usual angular momentum lz in the eigen-state. It first obtains the matrix density for this system via directly calculating a transfer matrix element of operator exp(-βH) in some representations with the technique of integral within an ordered products (IWOP) of operators, rather than via solving a Bloch equation. Because the quadratic homogeneity of potential energy is broken due to the existence of SEF, the virial theorem in statistical physics is not satisfactory for this system, which is confirmed through the calculation of thermal averages of physical quantities.

  19. Global matrix of thermospheric density values for selected solar/geomagnetic conditions and spacecraft orbital attitudes

    NASA Technical Reports Server (NTRS)

    Johnson, D. L.

    1984-01-01

    Presented are selected thermospheric/exospheric global mean and extreme density values computed between 130 and 1100 km altitude. These values were generated from the MSFC/J70 reference orbital atmospheric model using different input conditions of solar flux and geomagnetic index, ranging from low to peak. Typical magnitudes of day-night density changes are presented, as an example, for use in space vehicle orbital analyses.

  20. A Delphi-matrix approach to SEA and its application within the tourism sector in Taiwan

    SciTech Connect

    Kuo, N.-W. . E-mail: ibis@ntcn.edu.tw; Hsiao, T.-Y.; Yu, Y.-H.

    2005-04-15

    Strategic Environmental Assessment (SEA) is a procedural tool and within the framework of SEA, several different types of analytical methods can be used in the assessment. However, the impact matrix used currently in Taiwan has some disadvantages. Hence, a Delphi-matrix approach to SEA is proposed here to improve the performance of Taiwan's SEA. This new approach is based on the impact matrix combination with indicators of sustainability, and then the Delphi method is employed to collect experts' opinions. In addition, the assessment of National Floriculture Park Plan and Taiwan Flora 2008 Program is taken as an example to examine this new method. Although international exhibition is one of the important tourism (economic) activities, SEA is seldom about tourism sector. Finally, the Delphi-matrix approach to SEA for tourism development plan is established containing eight assessment topics and 26 corresponding categories. In summary, three major types of impacts: resources' usages, pollution emissions, and local cultures change are found. Resources' usages, such as water, electricity, and natural gas demand, are calculated on a per capita basis. Various forms of pollution resulting from this plan, such as air, water, soil, waste, and noise, are also identified.

  1. A physical-space approach for the probability hypothesis density and cardinalized probability hypothesis density filters

    NASA Astrophysics Data System (ADS)

    Erdinc, Ozgur; Willett, Peter; Bar-Shalom, Yaakov

    2006-05-01

    The probability hypothesis density (PHD) filter, an automatically track-managed multi-target tracker, is attracting increasing but cautious attention. Its derivation is elegant and mathematical, and thus of course many engineers fear it; perhaps that is currently limiting the number of researchers working on the subject. In this paper, we explore a physical-space approach - a bin model - which leads us to arrive the same filter equations as the PHD. Unlike the original derivation of the PHD filter, the concepts used are the familiar ones of conditional probability. The original PHD suffers from a "target-death" problem in which even a single missed detection can lead to the apparent disappearance of a target. To obviate this, PHD originator Mahler has recently developed a new "cardinalized" version of PHD (CPHD). We are able to extend our physical-space derivation to the CPHD case as well. We stress that the original derivations are mathematically correct, and need no embellishment from us; our contribution here is to offer an alternative derivation, one that we find appealing.

  2. Energy-density field approach for low- and medium-frequency vibroacoustic analysis of complex structures using a statistical computational model

    NASA Astrophysics Data System (ADS)

    Kassem, M.; Soize, C.; Gagliardini, L.

    2009-06-01

    In this paper, an energy-density field approach applied to the vibroacoustic analysis of complex industrial structures in the low- and medium-frequency ranges is presented. This approach uses a statistical computational model. The analyzed system consists of an automotive vehicle structure coupled with its internal acoustic cavity. The objective of this paper is to make use of the statistical properties of the frequency response functions of the vibroacoustic system observed from previous experimental and numerical work. The frequency response functions are expressed in terms of a dimensionless matrix which is estimated using the proposed energy approach. Using this dimensionless matrix, a simplified vibroacoustic model is proposed.

  3. Density matrix renormalization group studies of the effect of constraint release on the viscosity of polymer melts

    NASA Astrophysics Data System (ADS)

    Paeßens, Matthias; Schütz, Gunter M.

    2002-08-01

    The scaling of the viscosity of polymer melts is investigated with regard to the molecular weight. We present a generalization of the Rubinstein-Duke model, which takes constraint releases into account and calculates the effects on the viscosity by the use of the density matrix renormalization group algorithm. Using input from Rouse theory, the rates for the constraint releases are determined in a self-consistent way. We conclude that shape fluctuations of the tube caused by constraint release are not a likely candidate for improving Doi's crossover theory for the scaling of the polymer viscosity.

  4. Collision frequencies in density-matrix kinetic equations describing nonlinear effects in the wings of spectral lines

    SciTech Connect

    Parkhomenko, A I; Shalagin, Anatolii M

    2011-11-30

    Using the eikonal approximation, we have calculated effective collision frequencies in density-matrix kinetic equations describing nonlinear effects in the wings of spectral lines. We have established the relation between the probabilities of absorption and stimulated emission and the characteristics of the radiation and elementary scattering event. The example of the power interaction potential shows that quantum mechanical calculation of the collision frequencies in the eikonal approximation and previously known spectral line wing theory give similar results for the probability of radiation absorption.

  5. Spectral function of the two-dimensional Hubbard model: A density matrix renormalization group plus cluster perturbation theory study

    NASA Astrophysics Data System (ADS)

    Yang, Chun; Feiguin, Adrian E.

    2016-02-01

    We study the spectral function of the two-dimensional Hubbard model using cluster perturbation theory, and a density matrix renormalization group as a cluster solver. We reconstruct the two-dimensional dispersion at and away from half-filling using 2 ×L ladders, with L up to 80 sites, yielding results with unprecedented resolution in excellent agreement with quantum Monte Carlo. The main features of the spectrum can be described with a mean-field dispersion, with kinks and pseudogap traced back to scattering between spin and charge degrees of freedom.

  6. Influence of Hemp Fibers Pre-processing on Low Density Polyethylene Matrix Composites Properties

    NASA Astrophysics Data System (ADS)

    Kukle, S.; Vidzickis, R.; Zelca, Z.; Belakova, D.; Kajaks, J.

    2016-04-01

    In present research with short hemp fibres reinforced LLDPE matrix composites with fibres content in a range from 30 to 50 wt% subjected to four different pre-processing technologies were produced and such their properties as tensile strength and elongation at break, tensile modulus, melt flow index, micro hardness and water absorption dynamics were investigated. Capillary viscosimetry was used for fluidity evaluation and melt flow index (MFI) evaluated for all variants. MFI of fibres of two pre-processing variants were high enough to increase hemp fibres content from 30 to 50 wt% with moderate increase of water sorption capability.

  7. Exact finite reduced density matrix and von Neumann entropy for the Calogero model

    NASA Astrophysics Data System (ADS)

    Osenda, Omar; Pont, Federico M.; Okopińska, Anna; Serra, Pablo

    2015-12-01

    The information content of continuous quantum variables systems is usually studied using a number of well known approximation methods. The approximations are made to obtain the spectrum, eigenfunctions or the reduced density matrices that are essential to calculate the entropy-like quantities that quantify the information. Even in the sparse cases where the spectrum and eigenfunctions are exactly known, the entanglement spectrum- the spectrum of the reduced density matrices that characterize the problem- must be obtained in an approximate fashion. In this work, we obtain analytically a finite representation of the reduced density matrices of the fundamental state of the N-particle Calogero model for a discrete set of values of the interaction parameter. As a consequence, the exact entanglement spectrum and von Neumann entropy is worked out.

  8. A New Approach of Designing Superalloys for Low Density

    NASA Technical Reports Server (NTRS)

    MacKay, Rebecca A.; Gabb, Timothy P.; Smialek, James L.; Nathal, Michael V.

    2010-01-01

    New low-density single-crystal (LDS) alloy, have bee. developed for turbine blade applications, which have the potential for significant improvements in the thrust-to-weight ratio over current production superalloys. An innovative alloying strategy was wed to achieve alloy density reductions, high-temperature creep resistance, microstructural stability, and cyclic oxidation resistance. The alloy design relies on molybdenum as a potent. lower-density solid-solution strengthener in the nickel-based superalloy. Low alloy density was also achieved with modest rhenium levels tmd the absence of tungsten. Microstructural, physical mechanical, and environmental testing demonstrated the feasibility of this new LDS superalloy design.

  9. Characterization of the Vibrio cholerae Extracellular Matrix: A Top-Down Solid-State NMR Approach

    PubMed Central

    Reichhardt, Courtney; Fong, Jiunn C.N.; Yildiz, Fitnat; Cegelski, Lynette

    2015-01-01

    Bacterial biofilms are communities of bacterial cells surrounded by a self-secreted extracellular matrix. Biofilm formation by Vibrio cholerae, the human pathogen responsible for cholera, contributes to its environmental survival and infectivity. Important genetic and molecular requirements have been identified for V. cholerae biofilm formation, yet a compositional accounting of these parts in the intact biofilm or extracellular matrix has not been described. As insoluble and non-crystalline assemblies, determinations of biofilm composition pose a challenge to conventional biochemical and biophysical analysis. The V. cholerae extracellular matrix composition is particularly complex with several proteins, complex polysaccharides, and other biomolecules having been identified as matrix parts. We developed a new top-down solid-state NMR approach to spectroscopically assign and quantify the carbon pools of the intact V. cholerae extracellular matrix using 13C CPMAS and 13C{15N}, 15N{31P}, and 13C{31P}REDOR. General sugar, lipid, and amino acid pools were first profiled and then further annotated and quantified as specific carbon types, including carbonyls, amides, glycyl carbons, and anomerics. In addition, 15N profiling revealed a large amine pool relative to amide contributions, reflecting the prevalence of molecular modifications with free amine groups. Our top-down approach could be implemented immediately to examine the extracellular matrix from mutant strains that might alter polysaccharide production or lipid release beyond the cell surface; or to monitor changes that may accompany environmental variations and stressors such as altered nutrient composition, oxidative stress or antibiotics. More generally, our analysis has demonstrated that solid-state NMR is a valuable tool to characterize complex biofilm systems. PMID:24911407

  10. Shrinkage covariance matrix approach based on robust trimmed mean in gene sets detection

    NASA Astrophysics Data System (ADS)

    Karjanto, Suryaefiza; Ramli, Norazan Mohamed; Ghani, Nor Azura Md; Aripin, Rasimah; Yusop, Noorezatty Mohd

    2015-02-01

    Microarray involves of placing an orderly arrangement of thousands of gene sequences in a grid on a suitable surface. The technology has made a novelty discovery since its development and obtained an increasing attention among researchers. The widespread of microarray technology is largely due to its ability to perform simultaneous analysis of thousands of genes in a massively parallel manner in one experiment. Hence, it provides valuable knowledge on gene interaction and function. The microarray data set typically consists of tens of thousands of genes (variables) from just dozens of samples due to various constraints. Therefore, the sample covariance matrix in Hotelling's T2 statistic is not positive definite and become singular, thus it cannot be inverted. In this research, the Hotelling's T2 statistic is combined with a shrinkage approach as an alternative estimation to estimate the covariance matrix to detect significant gene sets. The use of shrinkage covariance matrix overcomes the singularity problem by converting an unbiased to an improved biased estimator of covariance matrix. Robust trimmed mean is integrated into the shrinkage matrix to reduce the influence of outliers and consequently increases its efficiency. The performance of the proposed method is measured using several simulation designs. The results are expected to outperform existing techniques in many tested conditions.

  11. Expansions of the pair distribution function and the second-order density matrix in terms of homogeneous functionals

    NASA Astrophysics Data System (ADS)

    Liu, Shubin

    1996-12-01

    It has been shown previously that under certain circumstances the correlation energy density functional Ec[ρ] and its kinetic Tc[ρ] and potential Vc[ρ] components can be expanded in terms of homogeneous functionals An[ρ], with n=1,2,3,..., and where An[ρ] is homogeneous of degree (1-n) with respect to coordinate scaling. In this paper, we extend the analysis to expand similarly the pair distribution function gxc([ρ]r1,r2) and the second-order density matrix ρ2(r1,r2). It is found that both of them can be expanded under certain circumstances in terms of functionals an([ρ]r1,r2), with n=1,2,3,..., that are homogeneous of degree -n in coordinate scaling. The An[ρ] are explicitly obtained in terms of the an([ρ]r1,r2).

  12. Combinational effect of matrix elasticity and alendronate density on differentiation of rat mesenchymal stem cells.

    PubMed

    Jiang, Pengfei; Mao, Zhengwei; Gao, Changyou

    2015-06-01

    Differentiation of mesenchymal stem cells (MSCs) is regulated by multivariate physical and chemical signals in a complicated microenvironment. In this study, polymerizable double bonds (GelMA) and osteo-inductive alendronate (Aln) (Aln-GelMA) were sequentially grafted onto gelatin molecules. The biocompatible hydrogels with defined stiffness in the range of 4-40 kPa were prepared by using polyethylene glycol diacrylate (PEGDA) as additional crosslinker. The Aln density was adjusted from 0 to 4 μM by controlling the ratio between the GelMA and Aln-GelMA. The combinational effects of stiffness and Aln density on osteogenic differentiation of MSCs were then studied in terms of ALP activity, collagen type I and osteocalcin expression, and calcium deposition. The results indicated that the stiffness and Aln density could synergistically improve the expression of all these osteogenesis markers. Their osteo-inductive effects are comparable to some extent, and high Aln density could be more effective than the stiffness. PMID:25805109

  13. Increasing the power density when using inert matrix fuels to reduce production of transuranics

    SciTech Connect

    Recktenwald, G.D.; Deinert, M.R.

    2013-07-01

    Reducing the production of transuranics is a goal of most advanced nuclear fuel cycles. One way to do this is to recycle the transuranics into the same reactors that are currently producing them using an inert matrix fuel. In previous work we have modeled such a reactor where 72%, of the core is comprised of standard enriched uranium fuel pins, with the remaining 28% fuel made from Yttria stabilized zirconium, in which transuranics are loaded. A key feature of this core is that all of the transuranics produced by the uranium fuel assemblies are later burned in inert matrix fuel assemblies. It has been shown that this system can achieve reductions in transuranic waste of more than 86%. The disadvantage of such a system is that the core power rating must be significantly lower than a standard pressurized water reactor. One reason for the lower power is that high burnup of the uranium fuel precludes a critical level of reactivity at the end of the campaign. Increasing the uranium enrichment and changing the pin pitch are two ways to increase burnup while maintaining criticality. In this paper we use MCNPX and a linear reactivity model to quantify the effect of these two parameters on the end of campaign reactivity. Importantly, we show that in the region of our proposed reactor, enrichment increases core reactivity by 0.02 per percent uranium 235 and pin pitch increases reactivity by 0.02 per mm. Reactivity is lost at a rate of 0.005 per MWd/kgIHM uranium burnup. (authors)

  14. Spin density matrix elements for radiative decays of the omega meson in photoproduction at 5 GeV

    NASA Astrophysics Data System (ADS)

    Mokaya, Fridah

    2016-03-01

    The photoproduction of ω(782) meson on the nucleon at high energies is well described by a sum of t-channel exchanges. In the high energy limit of diffractive scattering, where Pomeron exchange dominates the total cross section, the helicity of the incident photon is transferred directly to the vector meson. At intermediate energies, other Regge exchanges compete with the Pomeron, leading to a complex energy dependence in the spin density matrix for vector mesons like the omega. High statistics measurements of the spin density matrix elements for the reaction γp ωp, ω π0 γ are presented based on data taken with the Radphi experiment at Jefferson Lab in the energy range 4.4 - 5.5 GeV. The results binned in Eγ and |t | are analysed in both the Gottfried Jackson and s-channel helicity frames and compared to a model with the Pomeron and other Regge exchanges contributing to the omega meson photoproduction amplitude.

  15. Response calculations based on an independent particle system with the exact one-particle density matrix: Polarizabilities

    SciTech Connect

    Giesbertz, K. J. H.; Gritsenko, O. V.; Baerends, E. J.

    2014-05-14

    Recently, we have demonstrated that the problems finding a suitable adiabatic approximation in time-dependent one-body reduced density matrix functional theory can be remedied by introducing an additional degree of freedom to describe the system: the phase of the natural orbitals [K. J. H. Giesbertz, O. V. Gritsenko, and E. J. Baerends, Phys. Rev. Lett. 105, 013002 (2010); K. J. H. Giesbertz, O. V. Gritsenko, and E. J. Baerends, J. Chem. Phys. 133, 174119 (2010)]. In this article we will show in detail how the frequency-dependent response equations give the proper static limit (ω → 0), including the perturbation in the chemical potential, which is required in static response theory to ensure the correct number of particles. Additionally we show results for the polarizability for H{sub 2} and compare the performance of two different two-electron functionals: the phase-including Löwdin–Shull functional and the density matrix form of the Löwdin–Shull functional.

  16. Spin alignment and density matrix measurement in sup 28 Si + sup 12 C orbiting reaction

    SciTech Connect

    Ray, A.; Shapira, D.; Halbert, M.L.; Gomez del Campo, J.; Kim, H.J. ); Sullivan, J.P. . Cyclotron Inst.); Shivakumar, B.; Mitchell, J. . Wright Nuclear Structure Lab.)

    1990-01-01

    Gamma-ray angular correlations have been measured for the strongly damped reactions {sup 12}C({sup 28}Si,{sup 12}C){sup 28}Si between {theta}{sub cm} = (120{degree} {minus} 160{degree}) for E{sub cm} = 43.5 and 48 MeV. We find that the density matrices for the {sup 12}C(2{sub 1}{sup +}) and {sup 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.

  17. Enhancement in field emission current density of Ni nanoparticles embedded in thin silica matrix by swift heavy ion irradiation

    SciTech Connect

    Sarker, Debalaya; Patra, Rajkumar; Srivastava, P.; Ghosh, S.; Kumar, H.; Kabiraj, D.; Avasthi, D. K.; Vayalil, Sarathlal K.; Roth, S. V.

    2014-05-07

    The field emission (FE) properties of nickel nanoparticles embedded in thin silica matrix irradiated with 100 MeV Au{sup +7} ions at various fluences are studied here. A large increase in FE current density is observed in the irradiated films as compared to their as deposited counterpart. The dependence of FE properties on irradiation fluence is correlated with surface roughness, density of states of valence band and size distribution of nanoparticles as examined with atomic force microscope, X-ray photoelectron spectroscopy, and grazing incidence small angle x-ray scattering. A current density as high as 0.48 mA/cm{sup 2} at an applied field 15 V/μm has been found for the first time for planar field emitters in the film irradiated with fluence of 5.0 × 10{sup 13} ions/cm{sup 2}. This significant enhancement in the current density is attributed to an optimized size distribution along with highest surface roughness of the same. This new member of field emission family meets most of the requirements of cold cathodes for vacuum micro/nanoelectronic devices.

  18. Association weight matrix: a network-based approach towards functional genome-wide association studies.

    PubMed

    Reverter, Antonio; Fortes, Marina R S

    2013-01-01

    In this chapter we describe the Association Weight Matrix (AWM), a novel procedure to exploit the results from genome-wide association studies (GWAS) and, in combination with network inference algorithms, generate gene networks with regulatory and functional significance. In simple terms, the AWM is a matrix with rows represented by genes and columns represented by phenotypes. Individual {i, j}th elements in the AWM correspond to the association of the SNP in the ith gene to the jth phenotype. While our main objective is to provide a recipe-like tutorial on how to build and use AWM, we also take the opportunity to briefly reason the logic behind each step in the process. To conclude, we discuss the impact on AWM of issues like the number of phenotypes under scrutiny, the density of the SNP chip and the choice of contrast upon which to infer the cause-effect regulatory interactions. PMID:23756904

  19. A multivariate approach to filling gaps in large ecological data sets using probabilistic matrix factorization techniques

    NASA Astrophysics Data System (ADS)

    Schrodt, F. I.; Shan, H.; Kattge, J.; Reich, P.; Banerjee, A.; Reichstein, M.

    2012-12-01

    With the advent of remotely sensed data and coordinated efforts to create global databases, the ecological community has progressively become more data-intensive. However, in contrast to other disciplines, statistical ways of handling these large data sets, especially the gaps which are inherent to them, are lacking. Widely used theoretical approaches, for example model averaging based on Akaike's information criterion (AIC), are sensitive to missing values. Yet, the most common way of handling sparse matrices - the deletion of cases with missing data (complete case analysis) - is known to severely reduce statistical power as well as inducing biased parameter estimates. In order to address these issues, we present novel approaches to gap filling in large ecological data sets using matrix factorization techniques. Factorization based matrix completion was developed in a recommender system context and has since been widely used to impute missing data in fields outside the ecological community. Here, we evaluate the effectiveness of probabilistic matrix factorization techniques for imputing missing data in ecological matrices using two imputation techniques. Hierarchical Probabilistic Matrix Factorization (HPMF) effectively incorporates hierarchical phylogenetic information (phylogenetic group, family, genus, species and individual plant) into the trait imputation. Kernelized Probabilistic Matrix Factorization (KPMF) on the other hand includes environmental information (climate and soils) into the matrix factorization through kernel matrices over rows and columns. We test the accuracy and effectiveness of HPMF and KPMF in filling sparse matrices, using the TRY database of plant functional traits (http://www.try-db.org). TRY is one of the largest global compilations of plant trait databases (750 traits of 1 million plants), encompassing data on morphological, anatomical, biochemical, phenological and physiological features of plants. However, despite of unprecedented

  20. Simple approach for efficient encapsulation of enzyme in silica matrix with retained bioactivity.

    PubMed

    Yang, Si; Jia, Wen-Zhi; Qian, Qing-Yun; Zhou, Yi-Ge; Xia, Xing-Hua

    2009-05-01

    We developed an alcohol-free sol-gel approach to encapsulate biomolecules such as horseradish peroxidase (HRP) in an electrochemically induced three-dimensional porous silica matrix by a one-step process. In this sol-gel process, the electrochemically generated hydroxyl ions at the electrode surface by applying cathodic current promote the hydrolysis of ammonium fluorosilicate to produce silica, and simultaneously the generated hydrogen bubbles play an important role in forming porous silica matrix. If HRP is mixed with ammonium fluorosilicate solution, it can be encapsulated in the forming silica matrix. Since there is no ethanol involved in the entire procedure, bioactivities of the encapsulated HRP can be effectively retained. As revealed by scanning electron microscopy (SEM) characterization, the resultant silica matrix has interconnected and network-like porous structures. Macroporous holes induced by hydrogen bubbles scattering on the relatively flat areas of porous structure can be observed. Such structure free from cracks provides effective mass transport and long-term stability. Scanning electrochemical microscope (SECM) characterization shows that the immobilized HRP molecules uniformly distribute in the silica matrix. The present HRP electrochemical biosensor exhibits a quick response (within 5 s) to H(2)O(2) in the concentration range from 0.02 to 0.20 mM (correlation coefficient of 0.9934) with a detection limit of 3 microM. The apparent Michaelis-Menten constant is 0.88 mM. The present alcohol-free sol-gel approach is effective for biomolecule encapsulation and is promising for the construction of biosensors, bioelectronics, and biofuel cells. PMID:19354263

  1. Water clusters in an argon matrix: infrared spectra from molecular dynamics simulations with a self-consistent charge density functional-based tight binding/force-field potential.

    PubMed

    Simon, Aude; Iftner, Christophe; Mascetti, Joëlle; Spiegelman, Fernand

    2015-03-19

    The present theoretical study aims at investigating the effects of an argon matrix on the structures, energetics, dynamics, and infrared (IR) spectra of small water clusters (H2O)n (n = 1-6). The potential energy surface is obtained from a hybrid self-consistent charge density functional-based tight binding/force-field approach (SCC-DFTB/FF) in which the water clusters are treated at the SCC-DFTB level and the matrix is modeled at the FF level by a cluster consisting of ∼340 Ar atoms with a face centered cubic (fcc) structure, namely (H2O)n/Ar. With respect to a pure FF scheme, this allows a quantum description of the molecular system embedded in the matrix, along with all-atom geometry optimization and molecular dynamics (MD) simulations of the (H2O)n/Ar system. Finite-temperature IR spectra are derived from the MD simulations. The SCC-DFTB/FF scheme is first benchmarked on (H2O)Arn clusters against correlated wave function results and DFT calculations performed in the present work, and against FF data available in the literature. Regarding (H2O)n/Ar systems, the geometries of the water clusters are found to adapt to the fcc environment, possibly leading to intermolecular distortion and matrix perturbation. Several energetical quantities are estimated to characterize the water clusters in the matrix. In the particular case of the water hexamer, substitution and insertion energies for the prism, bag, and cage are found to be lower than that for the 6-member ring isomer. Finite-temperature MD simulations show that the water monomer has a quasifree rotation motion at 13 K, in agreement with experimental data. In the case of the water dimer, the only large-amplitude motion is a distortion-rotation intermolecular motion, whereas only vibration motions around the nuclei equilibrium positions are observed for clusters with larger sizes. Regarding the IR spectra, we find that the matrix environment leads to redshifts of the stretching modes and almost no shift of the

  2. Positron accumulation effect in particles embedded in a low-density matrix

    SciTech Connect

    Dryzek, Jerzy; Siemek, Krzysztof

    2015-02-07

    Systematic studies of the so-called positron accumulation effect for samples with particles embedded in a matrix are reported. This effect is related to energetic positrons which penetrate inhomogeneous medium. Due to differences in the linear absorption coefficient, different amounts of positrons are accumulated and annihilate in the identical volume of both materials. Positron lifetime spectroscopy and Doppler broadening of the annihilation line using Na-22 positrons were applied to the studies of the epoxy resin samples with embedded micro-sized particles of transition metals, i.e., Ni, Sn, Mo, W, and nonmetal particles, i.e., Si and NaF. The significant difference between the determined fraction of positrons annihilating in the particles and the particle volume fraction indicates the positron accumulation effect. The simple phenomenological model and Monte Carlo simulations are able to describe the main features of the obtained dependencies. The aluminum alloy with embedded Sn nanoparticles is also considered for demonstration differences between the accumulation and another related effect, i.e., the positron affinity.

  3. Transfer-matrix approach for finite-difference time-domain simulation of periodic structures.

    PubMed

    Deinega, Alexei; Belousov, Sergei; Valuev, Ilya

    2013-11-01

    Optical properties of periodic structures can be calculated using the transfer-matrix approach, which establishes a relation between amplitudes of the wave incident on a structure with transmitted or reflected waves. The transfer matrix can be used to obtain transmittance and reflectance spectra of finite periodic structures as well as eigenmodes of infinite structures. Traditionally, calculation of the transfer matrix is performed in the frequency domain and involves linear algebra. In this work, we present a technique for calculation of the transfer matrix using the finite-difference time-domain (FDTD) method and show the way of its implementation in FDTD code. To illustrate the performance of our technique we calculate the transmittance spectra for opal photonic crystal slabs consisting of multiple layers of spherical scatterers. Our technique can be used for photonic band structure calculations. It can also be combined with existing FDTD methods for the analysis of periodic structures at an oblique incidence, as well as for modeling point sources in a periodic environment. PMID:24329377

  4. An information theory approach to the density of the earth

    NASA Technical Reports Server (NTRS)

    Graber, M. A.

    1977-01-01

    Information theory can develop a technique which takes experimentally determined numbers and produces a uniquely specified best density model satisfying those numbers. A model was generated using five numerical parameters: the mass of the earth, its moment of inertia, three zero-node torsional normal modes (L = 2, 8, 26). In order to determine the stability of the solution, six additional densities were generated, in each of which the period of one of the three normal modes was increased or decreased by one standard deviation. The superposition of the seven models is shown. It indicates that current knowledge of the torsional modes is sufficient to specify the density in the upper mantle but that the lower mantle and core will require smaller standard deviations before they can be accurately specified.

  5. Medium Osmolarity and Pericellular Matrix Development Improves Chondrocyte Survival When Photoencapsulated in Poly(Ethylene Glycol) Hydrogels at Low Densities

    PubMed Central

    Villanueva, Idalis; Bishop, Nikki L.

    2009-01-01

    The ability to encapsulate cells over a range of cell densities is important toward mimicking cell densities of native tissues and rationally designing strategies where cell source and/or cell numbers are clinically limited. Our preliminary findings demonstrate that survival of freshly isolated adult bovine chondrocytes dramatically decreases when photoencapsulated in poly(ethylene glycol) hydrogels at low densities (4 million cells/mL). During enzymatic digestion of cartilage, chondrocytes undergo a harsh change in their microenvironment. We hypothesize that the absence of exogenous antioxidants, the hyposmotic environment, and the loss of a protective pericellular matrix (PCM) increase chondrocytes' susceptibility to free radical damage during photoencapsulation. Incorporation of antioxidants and serum into the encapsulation medium improved cell survival twofold compared to phosphate-buffered saline. Increasing medium osmolarity from 330 to 400 mOsm (physiological) improved cell survival by 40% and resulted in ∼2-fold increase in adenosine triphosphate (ATP) production 24 h postencapsulation. However, cell survival was only temporary. Allowing cells to reproduce some PCM before photoencapsulation in 400 mOsm medium resulted in superior cell survival during and postencapsulation for up to 15 days. In summary, the combination of antioxidants, physiological osmolarity, and the development of some PCM result in an improved robustness against free radical damage during photoencapsulation. PMID:19331581

  6. The nutrient density approach to healthy eating: challenges and opportunities

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The term 'nutrient density' for foods/beverages has been used loosely to promote the Dietary Guidelines for Americans. The 2010 Dietary Guidelines for Americans defined 'all vegetables, fruits, whole grains, fat-free or low-fat milk and milk products, seafood, lean meats and poultry, eggs, beans and...

  7. Matrix operator approach to the quantum evolution operator and the geometric phase

    NASA Astrophysics Data System (ADS)

    Kim, Sang Pyo; Kim, Jewan; Soh, Kwang Sup

    2013-11-01

    The Moody-Shapere-Wilczek's adiabatic effective Hamiltonian and Lagrangian method is developed further into the matrix effective Hamiltonian (MEH) and Lagrangian (MEL) approach to a parameter-dependent quantum system. The matrix-operator approach formulated in the product integral (PI) provides not only a method to find the wave function efficiently in the MEH approach but also higher order corrections to the effective action systematically in the MEL approach, a la the Magnus expansion and the Kubo cumulant expansion. A coupled quantum system of a light particle of a harmonic oscillator is worked out, and as a by-product, a new kind of gauge potential (Berry's connection) is found even for nondegenerate cases (real eigenfunctions). Moreover, in the PI formulation the holonomy of the induced gauge potential is related to Schlesinger's exact formula for the gauge field tensor. A superadiabatic expansion is also constructed, and a generalized Dykhne formula, depending on the contour integrals of the homotopy class of complex degenerate points, is rephrased in the PI formulation.

  8. Entanglement negativity in free-fermion systems: An overlap matrix approach

    NASA Astrophysics Data System (ADS)

    Chang, Po-Yao; Wen, Xueda

    2016-05-01

    In this paper, we calculate the entanglement negativity in free-fermion systems by use of the overlap matrices. For a tripartite system, if the ground state can be factored into triples of modes, we show that the partially transposed reduced density matrix can be factorized and the entanglement negativity has a simple form. However, the factorability of the ground state in a tripartite system does not hold in general. In this situation, the partially transposed reduced density matrix can be expressed in terms of the Kronecker product of matrices. We explicitly compute the entanglement negativity for the Su-Schrieffer-Heeger model, the integer Quantum Hall state, and a homogeneous one-dimensional chain. We find that the entanglement negativity for the integer quantum Hall states shows an area law behavior. For the entanglement negativity of two adjacent intervals in a homogeneous one-dimensional gas, we find agreement with the conformal field theory. Our method provides a numerically feasible way to study the entanglement negativity in free-fermion systems.

  9. Strain intensity factor approach for predicting the strength of continuously reinforced metal matrix composites

    NASA Technical Reports Server (NTRS)

    Poe, C. C., Jr.

    1988-01-01

    A method was previously developed to predict the fracture toughness (stress intensity factor at failure) of composites in terms of the elastic constants and the tensile failing strain of the fibers. The method was applied to boron/aluminum composites made with various proportions of 0 to + or - 45 deg plies. Predicted values of fracture toughness were in gross error because widespread yielding of the aluminum matrix made the compliance very nonlinear. An alternate method was developed to predict the strain intensity factor at failure rather than the stress intensity factor because the singular strain field was not affected by yielding as much as the stress field. Strengths of specimens containing crack-like slits were calculated from predicted failing strains using uniaxial stress-strain curves. Predicted strengths were in good agreement with experimental values, even for the very nonlinear laminates that contained only + or - 45 deg plies. This approach should be valid for other metal matrix composites that have continuous fibers.

  10. A matrix approach for partial differential equations with Riesz space fractional derivatives

    NASA Astrophysics Data System (ADS)

    Popolizio, M.

    2013-09-01

    Fractional partial differential equations are emerging in many scientific fields and their numerical solution is becoming a fundamental topic. In this paper we consider the Riesz fractional derivative operator and its discretization by fractional centered differences. The resulting matrix is studied, with an interesting result on a connection between the decay behavior of its entries and the short memory principle from fractional calculus. The Shift-and-Invert method is then applied to approximate the solution of the partial differential equation as the action of the matrix exponential on a suitable vector which mimics the given initial conditions. The numerical results confirm the good approximation quality and encourage the use of the proposed approach.

  11. Efficient matrix approach to optical wave propagation and Linear Canonical Transforms.

    PubMed

    Shakir, Sami A; Fried, David L; Pease, Edwin A; Brennan, Terry J; Dolash, Thomas M

    2015-10-01

    The Fresnel diffraction integral form of optical wave propagation and the more general Linear Canonical Transforms (LCT) are cast into a matrix transformation form. Taking advantage of recent efficient matrix multiply algorithms, this approach promises an efficient computational and analytical tool that is competitive with FFT based methods but offers better behavior in terms of aliasing, transparent boundary condition, and flexibility in number of sampling points and computational window sizes of the input and output planes being independent. This flexibility makes the method significantly faster than FFT based propagators when only a single point, as in Strehl metrics, or a limited number of points, as in power-in-the-bucket metrics, are needed in the output observation plane. PMID:26480196

  12. Modeling limit languages via limit adjacency matrix and Yusof-Goode approaches

    NASA Astrophysics Data System (ADS)

    Lim, Wen Li, Yusof, Yuhani

    2015-05-01

    Limit language was introduced by Goode and Pixton in 2004 under the framework of formal language theory. It is a subset of splicing languages which is restricted to the molecules that will be presented in the splicing system after the reaction of biochemical has run to its completion. In this paper, limit adjacency matrix will be introduced to model the existence of limit languages from splicing languages. Besides, it can be used to characterize the splicing language in terms of active persistent, adult/inert and transient properties based on Yusof-Goode splicing system. In this paper, some examples and theorems that have been formulated via limit adjacency matrix approach will be presented too.

  13. Towards a nutrient export risk matrix approach to managing agricultural pollution at source

    NASA Astrophysics Data System (ADS)

    Hewett, C. J. M.; Quinn, P. F.; Whitehead, P. G.; Heathwaite, A. L.; Flynn, N. J.

    A generic Nutrient Export Risk Matrix (NERM) approach is presented. This provides advice to farmers and policy makers on good practice for reducing nutrient loss and, hopefully, persuades them to implement such measures. Combined with a range of nutrient transport modelling tools and field experiments, NERMs can play an important role in reducing nutrient export from agricultural land. The Phosphorus Export Risk Matrix (PERM) is presented as an example NERM. The PERM integrates hydrological understanding of runoff with a number of agronomic and policy factors into a clear problem-solving framework. This allows farmers and policy makers to visualise strategies for reducing phosphorus loss through proactive land management. The risk of pollution is assessed by a series of informed questions relating to farming intensity and practice. This information is combined with the concept of runoff management to point towards simple, practical remedial strategies which do not compromise farmers’ ability to obtain sound economic returns from their crop and livestock.

  14. Fast live cell imaging at nanometer scale using annihilating filter-based low-rank Hankel matrix approach

    NASA Astrophysics Data System (ADS)

    Min, Junhong; Carlini, Lina; Unser, Michael; Manley, Suliana; Ye, Jong Chul

    2015-09-01

    Localization microscopy such as STORM/PALM can achieve a nanometer scale spatial resolution by iteratively localizing fluorescence molecules. It was shown that imaging of densely activated molecules can accelerate temporal resolution which was considered as major limitation of localization microscopy. However, this higher density imaging needs to incorporate advanced localization algorithms to deal with overlapping point spread functions (PSFs). In order to address this technical challenges, previously we developed a localization algorithm called FALCON1, 2 using a quasi-continuous localization model with sparsity prior on image space. It was demonstrated in both 2D/3D live cell imaging. However, it has several disadvantages to be further improved. Here, we proposed a new localization algorithm using annihilating filter-based low rank Hankel structured matrix approach (ALOHA). According to ALOHA principle, sparsity in image domain implies the existence of rank-deficient Hankel structured matrix in Fourier space. Thanks to this fundamental duality, our new algorithm can perform data-adaptive PSF estimation and deconvolution of Fourier spectrum, followed by truly grid-free localization using spectral estimation technique. Furthermore, all these optimizations are conducted on Fourier space only. We validated the performance of the new method with numerical experiments and live cell imaging experiment. The results confirmed that it has the higher localization performances in both experiments in terms of accuracy and detection rate.

  15. Pressure-Induced Amorphization and a New High Density Amorphous Metallic Phase in Matrix-Free Ge Nanoparticles.

    PubMed

    Corsini, Niccolo R C; Zhang, Yuanpeng; Little, William R; Karatutlu, Ali; Ersoy, Osman; Haynes, Peter D; Molteni, Carla; Hine, Nicholas D M; Hernandez, Ignacio; Gonzalez, Jesus; Rodriguez, Fernando; Brazhkin, Vadim V; Sapelkin, Andrei

    2015-11-11

    Over the last two decades, it has been demonstrated that size effects have significant consequences for the atomic arrangements and phase behavior of matter under extreme pressure. Furthermore, it has been shown that an understanding of how size affects critical pressure-temperature conditions provides vital guidance in the search for materials with novel properties. Here, we report on the remarkable behavior of small (under ~5 nm) matrix-free Ge nanoparticles under hydrostatic compression that is drastically different from both larger nanoparticles and bulk Ge. We discover that the application of pressure drives surface-induced amorphization leading to Ge-Ge bond overcompression and eventually to a polyamorphic semiconductor-to-metal transformation. A combination of spectroscopic techniques together with ab initio simulations were employed to reveal the details of the transformation mechanism into a new high density phase-amorphous metallic Ge. PMID:26457875

  16. Differential cross sections and spin density matrix elements for the reaction {gamma}p{yields}p{omega}

    SciTech Connect

    Williams, M.; Applegate, D.; Bellis, M.; Meyer, C. A.; Dey, B.; Dickson, R.; Krahn, Z.; McCracken, M. E.; Moriya, K.; Schumacher, R. A.; Adhikari, K. P.; Careccia, S. L.; Dodge, G. E.; Klein, A.; Mayer, M.; Nepali, C. S.; Niroula, M. R.; Seraydaryan, H.; Tkachenko, S.; Weinstein, L. B.

    2009-12-15

    High-statistics differential cross sections and spin-density matrix elements for the reaction {gamma}p{yields}p{omega} have been measured using the CEBAF large acceptance spectrometer (CLAS) at Jefferson Lab for center-of-mass (c.m.) energies from threshold up to 2.84 GeV. Results are reported in 112 10-MeV wide c.m. energy bins, each subdivided into cos{theta}{sub c.m.}{sup {omega}} 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.

  17. Avoiding the 4-index transformation in one-body reduced density matrix functional calculations for separable functionals.

    PubMed

    Giesbertz, Klaas J H

    2016-08-01

    One of the major computational bottlenecks in one-body reduced density matrix (1RDM) functional theory is the evaluation of approximate 1RDM functionals and their derivatives. The reason is that more advanced approximate functionals are almost exclusively defined in the natural orbital basis, so a 4-index transformation of the two-electron integrals appears to be unavoidable. I will show that this is not the case and that so-called separable functionals can be evaluated much more efficiently, i.e. only at cubic cost in the basis size. Since most approximate functionals are actually separable, this new algorithm is an important development to make 1RDM functional theory calculations feasible for large electronic systems. PMID:26908059

  18. The tensor hypercontracted parametric reduced density matrix algorithm: coupled-cluster accuracy with O(r(4)) scaling.

    PubMed

    Shenvi, Neil; van Aggelen, Helen; Yang, Yang; Yang, Weitao; Schwerdtfeger, Christine; Mazziotti, David

    2013-08-01

    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). PMID:23927246

  19. Low-lying excited states in armchair polyacene within Pariser-Parr-Pople model: a density matrix renormalization group study.

    PubMed

    Das, Mousumi

    2014-03-28

    We studied the nature of the ground state and low-lying excited states of armchair polyacene oligomers (Polyphenanthrene) within long-range Pariser-Parr-Pople model Hamiltonian with up to 14 monomers using symmetrized density matrix renormalization group technique. The ground state of all armchair polyacenes studied is found to be singlet. The results show that lowest singlet dipole allowed excited state has higher energy for armchair polyacenes as compared to linear fused polyacenes. Moreover, unlike linear fused polyacenes, the lowest singlet excited state of these oligomers is always found to lie below the lowest dipole forbidden two-photon state indicating that these armchair polyacene oligomers strongly fluoresce. The calculations of low-lying excitations on singly and triply electron doped armchair polyacene oligomers show a low energy band with strong transition dipole moment that coupled to charge conductivity. This implies armchair polyacene posses novel field-effect transistor properties. PMID:24697451

  20. Low-lying excited states in armchair polyacene within Pariser-Parr-Pople model: A density matrix renormalization group study

    SciTech Connect

    Das, Mousumi

    2014-03-28

    We studied the nature of the ground state and low-lying excited states of armchair polyacene oligomers (Polyphenanthrene) within long-range Pariser-Parr-Pople model Hamiltonian with up to 14 monomers using symmetrized density matrix renormalization group technique. The ground state of all armchair polyacenes studied is found to be singlet. The results show that lowest singlet dipole allowed excited state has higher energy for armchair polyacenes as compared to linear fused polyacenes. Moreover, unlike linear fused polyacenes, the lowest singlet excited state of these oligomers is always found to lie below the lowest dipole forbidden two-photon state indicating that these armchair polyacene oligomers strongly fluoresce. The calculations of low-lying excitations on singly and triply electron doped armchair polyacene oligomers show a low energy band with strong transition dipole moment that coupled to charge conductivity. This implies armchair polyacene posses novel field-effect transistor properties.

  1. Adiponectin inhibits oxidized low density lipoprotein-induced increase in matrix metalloproteinase 9 expression in vascular smooth muscle cells

    PubMed Central

    Saneipour, Maryam; Ghatreh-Samani, Keihan; Heydarian, Esfandiar; Farrokhi, Effat; Abdian, Narges

    2015-01-01

    BACKGROUND High expression of matrix metalloproteinase 9 (MMP9) during vascular injury and inflammation plays an important role in atherosclerotic plaque formation and rupture. In the process of atherosclerosis, oxidized low-density lipoprotein (oxLDL) upregulates MMP9 in human aortic vascular smooth muscle cells (HA/VSMCs). Adiponectin is an adipose tissue-derived hormone that has been shown to exert anti-atherogenic and anti-inflammatory effects. The aim of this study was to investigate the effect of adiponectin on MMP9 expression under pathogenic condition created by oxLDL in HA/VSMCs. METHODS In this experimental study, HA/VSMC were stimulated with oxLDL alone and in the presence of adiponectin for 24 and 48 h. The expression of MMP9 gene was determined by real-time polymerase chain reaction method. The protein level of this gene was investigated by western blotting technique. RESULTS An oxLDL increased MMP9 expression 2.16 ± 0.24- and 3.32 ± 0.25-fold after 24 and 48 h, respectively and adiponectin decreased oxLDL-induced MMP9 expression in a time-dependent manner. CONCLUSION These results show that adiponectin changes extracellular matrix by reducing MMP9 mRNA and protein, therefore, may stabilize lesions and reduce atheroma rupture. PMID:26405452

  2. Efficient density matrix renormalization group algorithm to study Y junctions with integer and half-integer spin

    NASA Astrophysics Data System (ADS)

    Kumar, Manoranjan; Parvej, Aslam; Thomas, Simil; Ramasesha, S.; Soos, Z. G.

    2016-02-01

    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 =3 n +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= at site r are quite different for junctions with S =1 /2 , 1, 3/2, and 2. The GS has finite total spin SG=2 S (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.

  3. The nutrient density approach to healthy eating: challenges and opportunities.

    PubMed

    Nicklas, Theresa A; Drewnowski, Adam; O'Neil, Carol E

    2014-12-01

    The term 'nutrient density' for foods/beverages has been used loosely to promote the Dietary Guidelines for Americans. The 2010 Dietary Guidelines for Americans defined 'all vegetables, fruits, whole grains, fat-free or low-fat milk and milk products, seafood, lean meats and poultry, eggs, beans and peas (legumes), and nuts and seeds that are prepared without added solid fats, added sugars, and sodium' as nutrient dense. The 2010 Dietary Guidelines for Americans further states that nutrient-dense foods and beverages provide vitamins, minerals and other substances that may have positive health effects with relatively few (kilo)calories or kilojoules. Finally, the definition states nutrients and other beneficial substances have not been 'diluted' by the addition of energy from added solid fats, added sugars or by the solid fats naturally present in the food. However, the Dietary Guidelines Advisory Committee and other scientists have failed to clearly define 'nutrient density' or to provide criteria or indices that specify cut-offs for foods that are nutrient dense. Today, 'nutrient density' is a ubiquitous term used in the scientific literature, policy documents, marketing strategies and consumer messaging. However, the term remains ambiguous without a definitive or universal definition. Classifying or ranking foods according to their nutritional content is known as nutrient profiling. The goal of the present commentary is to address the research gaps that still exist before there can be a consensus on how best to define nutrient density, highlight the situation in the USA and relate this to wider, international efforts in nutrient profiling. PMID:25166614

  4. New quadrature approach based on operational matrix for solving a class of fractional variational problems

    NASA Astrophysics Data System (ADS)

    Ezz-Eldien, S. S.

    2016-07-01

    This manuscript presents a new numerical approach to approximate the solution of a class of fractional variational problems. The presented approach is consisting of using the shifted Legendre orthonormal polynomials as basis functions of the operational matrix of fractional derivatives (described in the Caputo sense) and that of fractional integrals (described in the sense of Riemann-Liouville) with the help of the Legendre-Gauss quadrature formula together with the Lagrange multipliers method for converting such fractional variational problems into easier problems that consist of solving an algebraic system in the unknown coefficients. The convergence of the proposed method is analyzed. Finally, in order to demonstrate the accuracy of the present method, some test problems are introduced with their approximate solutions and comparisons with other numerical approaches.

  5. Engineering approaches for investigating tumor angiogenesis: exploiting the role of the extracellular matrix

    PubMed Central

    Hielscher, Abigail C.; Gerecht, Sharon

    2012-01-01

    A major paradigm shift in cancer research is the emergence of multidisciplinary approaches to investigate complex cell behaviors to elucidate the regulatory mechanisms and to identify therapeutic targets. Recently, efforts are focused on the engineering of complex in-vitro models, which more accurately recapitulate the growth and progression of cancer. These strategies have proven vital for investigating and targeting the events that control tumor angiogenesis. In this review, we explore how the emerging engineering approaches are being utilized to unlock the complex mechanisms regulating tumor angiogenesis. Emphasis is placed on models employing natural and synthetic biomaterials to generate scaffolds mimicking the extracellular matrix (ECM) which plays a critical role in angiogenesis. While the models presented in this review are revolutionary, improvements are still necessary and concepts for advancing and perfecting engineering approaches for modeling tumor angiogenesis are proposed. Overall, the marriage between disparate scientific fields is expected to yield significant improvements of our understanding and treatment of cancer. PMID:23172313

  6. Suspension parameter estimation in the frequency domain using a matrix inversion approach

    NASA Astrophysics Data System (ADS)

    Thite, A. N.; Banvidi, S.; Ibicek, T.; Bennett, L.

    2011-12-01

    The dynamic lumped parameter models used to optimise the ride and handling of a vehicle require base values of the suspension parameters. These parameters are generally experimentally identified. The accuracy of identified parameters can depend on the measurement noise and the validity of the model used. The existing publications on suspension parameter identification are generally based on the time domain and use a limited degree of freedom. Further, the data used are either from a simulated 'experiment' or from a laboratory test on an idealised quarter or a half-car model. In this paper, a method is developed in the frequency domain which effectively accounts for the measurement noise. Additional dynamic constraining equations are incorporated and the proposed formulation results in a matrix inversion approach. The nonlinearities in damping are estimated, however, using a time-domain approach. Full-scale 4-post rig test data of a vehicle are used. The variations in the results are discussed using the modal resonant behaviour. Further, a method is implemented to show how the results can be improved when the matrix inverted is ill-conditioned. The case study shows a good agreement between the estimates based on the proposed frequency-domain approach and measurable physical parameters.

  7. Matrix approach to discrete fractional calculus II: Partial fractional differential equations

    NASA Astrophysics Data System (ADS)

    Podlubny, Igor; Chechkin, Aleksei; Skovranek, Tomas; Chen, YangQuan; Vinagre Jara, Blas M.

    2009-05-01

    A new method that enables easy and convenient discretization of partial differential equations with derivatives of arbitrary real order (so-called fractional derivatives) and delays is presented and illustrated on numerical solution of various types of fractional diffusion equation. The suggested method is the development of Podlubny's matrix approach [I. Podlubny, Matrix approach to discrete fractional calculus, Fractional Calculus and Applied Analysis 3 (4) (2000) 359-386]. Four examples of numerical solution of fractional diffusion equation with various combinations of time-/space-fractional derivatives (integer/integer, fractional/integer, integer/fractional, and fractional/fractional) with respect to time and to the spatial variable are provided in order to illustrate how simple and general is the suggested approach. The fifth example illustrates that the method can be equally simply used for fractional differential equations with delays. A set of MATLAB routines for the implementation of the method as well as sample code used to solve the examples have been developed.

  8. A simple weighted-density-functional approach to the structure of inhomogeneous fluids

    NASA Astrophysics Data System (ADS)

    Patra, Chandra N.; Ghosh, Swapan K.

    2002-05-01

    A simple weighted-density-functional approach is developed for inhomogeneous fluids by approximating the excess free energy density functional by that of the corresponding uniform system evaluated at an effective density. This effective weighted density is obtained by a suitable local averaging procedure of the actual density distribution using a weight function which is evaluated only once at the bulk density, thus being decoupled from the weighted density. This approach does not involve any power series expansion or solution of any nonlinear differential equation at every point and each iteration, as is required in some of the analogous schemes. The new theory is applied to predict the structure of simple classical fluids, interacting with hard sphere, Coulombic as well as Yukawa potentials, under confinement in several geometries. The calculated results on the density profiles are shown to compare quite well with available simulation data.

  9. A Sparse Matrix Approach for Simultaneous Quantification of Nystagmus and Saccade

    NASA Technical Reports Server (NTRS)

    Kukreja, Sunil L.; Stone, Lee; Boyle, Richard D.

    2012-01-01

    The vestibulo-ocular reflex (VOR) consists of two intermingled non-linear subsystems; namely, nystagmus and saccade. Typically, nystagmus is analysed using a single sufficiently long signal or a concatenation of them. Saccade information is not analysed and discarded due to insufficient data length to provide consistent and minimum variance estimates. This paper presents a novel sparse matrix approach to system identification of the VOR. It allows for the simultaneous estimation of both nystagmus and saccade signals. We show via simulation of the VOR that our technique provides consistent and unbiased estimates in the presence of output additive noise.

  10. Equivalence of the channel-corrected-T-matrix and anomalous-propagator approaches to condensation

    SciTech Connect

    Morawetz, K.

    2010-09-01

    Any many-body approximation corrected for unphysical repeated collisions in a given condensation channel is shown to provide the same set of equations as they appear by using anomalous propagators. The ad hoc assumption in the latter theory about nonconservation of particle numbers can be released. In this way, the widespread used anomalous-propagator approach is given another physical interpretation. A generalized Soven equation follows which improves a chosen approximation in the same way as the coherent-potential approximation improves the averaged T matrix for impurity scattering.

  11. Multi-particle and multi-state Landau-Zener model: Dynamic matrix approach

    NASA Astrophysics Data System (ADS)

    Fai, L. C.; Tchoffo, M.; Jipdi, M. N.

    2015-04-01

    The paper presents the multi-particle and multi-state Landau-Zener problem and focuses on indistinguishable particles with degenerate states applying the Dynamics matrix approach. It is observed that the probabilities are described by the Binomial law with the limiting values that achieved exact results for spin and Landau-Zener problems. The derivation of the generalized multi-particle probability function is observed to be equivalent to solving a Landau-Zener problem for particle number equal to twice the spin.

  12. Heat treatment optimization of alumina/aluminum metal matrix composites using the Taguchi approach

    SciTech Connect

    Saigal, A.; Leisk, G. )

    1992-03-01

    The paper describes the use of the Taguchi approach for optimizing the heat treatment process of alumina-reinforced Al-6061 metal-matrix composites (MMCs). It is shown that the use of the Taguchi method makes it possible to test a great number of factors simultaneously and to provide a statistical data base that can be used for sensitivity and optimization studies. The results of plotting S/N values versus vol pct, solutionizing time, aging time, and aging temperature showed that the solutionizing time and the aging temperature significantly affect both the yield and the ultimate tensile strength of alumina/Al MMCs. 11 refs.

  13. Transfer matrix method-based approach to study the bi-gyrotropic magnetic materials

    NASA Astrophysics Data System (ADS)

    Zamani, Mehdi; Hajesmaeili, Hamidreza Nezhad; Zandi, Mohammad Hossein

    2016-08-01

    Optical and magneto-optical (MO) responses in magnetic multilayer systems are calculated by transfer matrix method (TMM). In a bi-gyrotropic medium, electric permittivity (ε) and magnetic permeability (μ) coefficients are in the form of non-diagonal tensors, synchronously, which their non-diagonal elements refer to the existence of anisotropy in such medium. In the present study, in addition to present a TMM based-approach for bi-gyrotropic medium, numerical simulations for studying the amount of optical and MO parameters of the bi-gyrotropic Yttrium Iron Garnet (YIG) material, in both transmission and reflection configurations, have been done.

  14. Nuclear clustering in the energy density functional approach

    SciTech Connect

    Ebran, J.-P.; Khan, E.; Nikšić, T.; Vretenar, D.

    2015-10-15

    Nuclear Energy Density Functionals (EDFs) are a microscopic tool of choice extensively used over the whole chart to successfully describe the properties of atomic nuclei ensuing from their quantum liquid nature. In the last decade, they also have proved their ability to deal with the cluster phenomenon, shedding a new light on its fundamental understanding by treating on an equal footing both quantum liquid and cluster aspects of nuclei. Such a unified microscopic description based on nucleonic degrees of freedom enables to tackle the question pertaining to the origin of the cluster phenomenon and emphasizes intrinsic mechanisms leading to the emergence of clusters in nuclei.

  15. Nuclear clustering in the energy density functional approach

    NASA Astrophysics Data System (ADS)

    Ebran, J.-P.; Khan, E.; Nikšić, T.; Vretenar, D.

    2015-10-01

    Nuclear Energy Density Functionals (EDFs) are a microscopic tool of choice extensively used over the whole chart to successfully describe the properties of atomic nuclei ensuing from their quantum liquid nature. In the last decade, they also have proved their ability to deal with the cluster phenomenon, shedding a new light on its fundamental understanding by treating on an equal footing both quantum liquid and cluster aspects of nuclei. Such a unified microscopic description based on nucleonic degrees of freedom enables to tackle the question pertaining to the origin of the cluster phenomenon and emphasizes intrinsic mechanisms leading to the emergence of clusters in nuclei.

  16. Combinatorial theory of the semiclassical evaluation of transport moments. I. Equivalence with the random matrix approach

    SciTech Connect

    Berkolaiko, G.; Kuipers, J.

    2013-11-15

    To study electronic transport through chaotic quantum dots, there are two main theoretical approaches. One involves substituting the quantum system with a random scattering matrix and performing appropriate ensemble averaging. The other treats the transport in the semiclassical approximation and studies correlations among sets of classical trajectories. There are established evaluation procedures within the semiclassical evaluation that, for several linear and nonlinear transport moments to which they were applied, have always resulted in the agreement with random matrix predictions. We prove that this agreement is universal: any semiclassical evaluation within the accepted procedures is equivalent to the evaluation within random matrix theory. The equivalence is shown by developing a combinatorial interpretation of the trajectory sets as ribbon graphs (maps) with certain properties and exhibiting systematic cancellations among their contributions. Remaining trajectory sets can be identified with primitive (palindromic) factorisations whose number gives the coefficients in the corresponding expansion of the moments of random matrices. The equivalence is proved for systems with and without time reversal symmetry.

  17. A new approach to mass spectrometer measurements of thermospheric density

    NASA Technical Reports Server (NTRS)

    Melfi, L. T., Jr.; Brock, F. J.; Brown, C. A., Jr.

    1974-01-01

    The gas sampling problem in satellite and high velocity probes was investigated by applying the theory of a drifting Maxwellian gas. A lens system using a free stream ion source was developed and experimentally evaluated over the pressure range of 0.00001 to 0.01 N/m sq (approx. 10 to the minus 7th power to 0.0001 torr). The source has high beam transparency, which minimizes gas-surface collisions within, or near, the ionization volume. It is shown that for high ion energy (60 eV), the extracted ion beam has an on-axis energy spread of less than 4 eV, and that 90 percent of the ions are within 2.5 deg of the beam axis. It is concluded that the molecular beam mass spectrometer concept, developed for gas density measurements in the upper atmosphere, substantially reduces gas-surface scattering and gas-surface reactions in the sample, and preserves the integrity of the gas sample during the analysis process. Studies show that both the Scout and Delta launch vehicles have adequate volume, control, velocity, and data acquisition capability necessary to obtain thermospheric number density in real time.

  18. Progress in many-body theory with the equation of motion method: Time-dependent density matrix meets self-consistent RPA and applications to solvable models

    NASA Astrophysics Data System (ADS)

    Schuck, Peter; Tohyama, Mitsuru

    2016-04-01

    The Bogoliubov-Born-Green-Kirkwood-Yvon or time-dependent density matrix (TDDM) hierarchy of equations for higher density matrices is truncated at the three-body level in approximating the three-body correlation function by a quadratic form of two-body ones, closing the equations in this way. The procedure is discussed in detail and it is shown in nontrivial model cases that the approximate inclusion of three-body correlation functions is very important to obtain precise results. A small amplitude approximation of this time-dependent nonlinear equation for the two-body correlation function is performed (STDDM*-b) and it is shown that the one-body sector of this generalized nonlinear second random phase approximation (RPA) equation is equivalent to the self-consistent RPA (SCRPA) approach which had been derived previously by different techniques. It is discussed in which way SCRPA also contains the three-body correlations. TDDM and SCRPA are tested versus exactly solvable model cases.

  19. Time-dependent density-matrix functional theory for trion excitations: Application to monolayer MoS2 and other transition-metal dichalcogenides

    NASA Astrophysics Data System (ADS)

    Ramirez-Torres, Alfredo; Turkowski, Volodymyr; Rahman, Talat S.

    2014-08-01

    To examine optically excited bound states, excitons and trions, in monolayer MoS2,MoSe2, and WSe2, we have formulated and applied a generalized time-dependent density-matrix functional theory approach. Three different types of exchange-correlation (XC) kernels were used and their validity was evaluated through comparison with available experimental data. For excitons, we find that the local kernels, from the local density approximation and its gradient-corrected form, lead to much smaller binding energy than that extracted from experimental data, while those based on long-range (LR) interactions fare much better. The same is the case for the trion binding energy once screening effects are taken into account. Our results suggest that for both excitons and trions, the LR form of the XC kernel is necessary to describe bound states. These results confirm information from experimental data on single-layer dichalcogenides that their exciton and trion binding energies are of the order of hundreds (excitons) and tens (trions) of milli-electron volts, a result that may suggest technological application of these materials at room temperature. The proposed methodology can be straightforwardly extended to bound states with a larger number of electrons and holes than considered here.

  20. A novel approach for the fabrication of all-inorganic nanocrystal solids: Semiconductor matrix encapsulated nanocrystal arrays

    NASA Astrophysics Data System (ADS)

    Moroz, Pavel

    Growing fossil fuels consumption compels researchers to find new alternative pathways to produce energy. Along with new materials for the conversion of different types of energy into electricity innovative methods for efficient processing of energy sources are also introduced. The main criteria for the success of such materials and methods are the low cost and compelling performance. Among different types of materials semiconductor nanocrystals are considered as promising candidates for the role of the efficient and cheap absorbers for solar energy applications. In addition to the anticipated cost reduction, the integration of nanocrystals (NC) into device architectures is inspired by the possibility of tuning the energy of electrical charges in NCs via nanoparticle size. However, the stability of nanocrystals in photovoltaic devices is limited by the stability of organic ligands which passivate the surface of semiconductors to preserve quantum confinement. The present work introduces a new strategy for low-temperature processing of colloidal nanocrystals into all-inorganic films: semiconductor matrix encapsulated nanocrystal arrays (SMENA). This methodology goes beyond the traditional ligand-interlinking scheme and relies on the encapsulation of morphologically-defined nanocrystal arrays into a matrix of a wide-band gap semiconductor, which preserves optoelectronic properties of individual nanoparticles. Fabricated solids exhibit excellent thermal stability, which is attributed to the heteroepitaxial structure of nanocrystal-matrix interfaces. The main characteristics and properties of these solids were investigated and compared with ones of traditionally fabricated nanocrystal films using standard spectroscopic, optoelectronic and electronic techniques. As a proof of concept, we. We also characterized electron transport phenomena in different types of nanocrystal films using all-optical approach. By measuring excited carrier lifetimes in either ligand-linked or

  1. A Density Functional Approach to Polarizable Models: A Kim-Gordon-Response Density Interaction Potential for Molecular Simulations

    SciTech Connect

    Tabacchi, G; Hutter, J; Mundy, C

    2005-04-07

    A combined linear response--frozen electron density model has been implemented in a molecular dynamics scheme derived from an extended Lagrangian formalism. This approach is based on a partition of the electronic charge distribution into a frozen region described by Kim-Gordon theory, and a response contribution determined by the instaneous ionic configuration of the system. The method is free from empirical pair-potentials and the parameterization protocol involves only calculations on properly chosen subsystems. They apply this method to a series of alkali halides in different physical phases and are able to reproduce experimental structural and thermodynamic properties with an accuracy comparable to Kohn-Sham density functional calculations.

  2. Matrix deactivation: A general approach to improve stability of unstable and reactive pharmaceutical genotoxic impurities for trace analysis.

    PubMed

    Sun, Mingjiang; Bai, Lin; Terfloth, Gerald J; Liu, David Q; Kord, Alireza S

    2010-05-01

    Trace analysis of unstable and reactive pharmaceutical genotoxic impurities (GTIs) is a challenging task in pharmaceutical analysis. Many method issues such as insufficient sensitivity, poor precision, and unusual (too high/low) spiking recovery are often directly related to analytes' instability. We report herein a matrix deactivation approach that chemically stabilizes these analytes for analytical method development. In contrast to the conventional chemical derivatization approach where the analytes are transformed into stable detectable species, the matrix deactivation approach chemically deactivates the hypothetical reactive species in the sample matrix. The matrix deactivation approach was developed on the premise that the instability of certain analytes at trace level is caused by reactions between the analytes and low level reactive species in the sample matrix. Thus, quenching the reactivity of the reactive species would be a key to stabilizing the unstable and reactive analytes. For example, electrophilic alkylators could be destabilized by nucleophiles or bases through either nucleophilic substitution or elimination reactions. One way to mask those reactive species is via protonation by adding acids to the diluent. Alternatively, one can use nucleophile scavengers to deplete reactive unknown species in the sample matrix completely, in analogy to the use of antioxidants and metal chelators to prevent oxidation in the analysis of compounds liable to oxidation. This paper reports the application of the matrix deactivation to the analyses of unstable and reactive pharmaceutical genotoxic impurities. Some of the methods have been used to support development of manufacturing processes for drug substances and a recent regulatory filing. PMID:20036478

  3. Evaluation of bioprosthetic heart valve failure using a matrix-fibril shear stress transfer approach.

    PubMed

    Anssari-Benam, Afshin; Barber, Asa H; Bucchi, Andrea

    2016-02-01

    A matrix-fibril shear stress transfer approach is devised and developed in this paper to analyse the primary biomechanical factors which initiate the structural degeneration of the bioprosthetic heart valves (BHVs). Using this approach, the critical length of the collagen fibrils l c and the interface shear acting on the fibrils in both BHV and natural aortic valve (AV) tissues under physiological loading conditions are calculated and presented. It is shown that the required critical fibril length to provide effective reinforcement to the natural AV and the BHV tissue is l c  = 25.36 µm and l c  = 66.81 µm, respectively. Furthermore, the magnitude of the required shear force acting on fibril interface to break a cross-linked fibril in the BHV tissue is shown to be 38 µN, while the required interfacial force to break the bonds between the fibril and the surrounding extracellular matrix is 31 µN. Direct correlations are underpinned between these values and the ultimate failure strength and the failure mode of the BHV tissue compared with the natural AV, and are verified against the existing experimental data. The analyses presented in this paper explain the role of fibril interface shear and critical length in regulating the biomechanics of the structural failure of the BHVs, for the first time. This insight facilitates further understanding into the underlying causes of the structural degeneration of the BHVs in vivo. PMID:26715134

  4. A matrix approach for optical detection and imaging through highly scattering media (Conference Presentation)

    NASA Astrophysics Data System (ADS)

    Badon, Amaury; Li, Dayan; Lerosey, Geoffroy; Boccara, Claude; Fink, Mathias; Aubry, Alexandre

    2016-03-01

    Our approach first consists in measuring a time-gated reflection matrix associated to a scattering medium using a spatial light modulator at the input and a CCD camera at the output. An interferometric arm allows to discriminate the scattered photons as a function of their time of flight. Inspired by previous works in acoustics, a random matrix approach then allows to get rid of multiple scattering. This improves by far the detection and imaging of targets embedded in or hidden behind a highly scattering medium. As proof of concept, we tackle with the issue of imaging ZnO micrometric beads across a highly scattering paper sheet whose optical thickness is of 12.5 ls, with ls the scattering mean free path. This experimental situation is particularly extreme, even almost desperate for imaging. The ballistic wave has to go through 25 ls back and forth, thus undergoing an attenuation of 10^-11 in intensity. For an incident plane wave, 1 scattered photon over 1000 billions is associated to the target beads. In optical coherence tomography, the single-to-multiple scattering ratio is of 5×10^-4 which prevents from any target detection and imaging. On the contrary, our approach allows to get rid of most of the multiple scattering contribution in this extreme situation. By means of the time-reversal operator, the ballistic echoes associated to each bead are extracted and allow to reconstruct a satisfying image of the targets. The perspective of this work is to apply this promising approach to in-depth imaging of biological tissues.

  5. First measurements of the {rho}{sup 3} spin density matrix elements in {gamma}p --> p {omega} using CLAS at JLAB

    SciTech Connect

    Vernarsky, Brian J.

    2014-01-01

    In an effort towards a ''complete'' experiment for the ω meson, we present studies from an experiment with an unpolarized target and a circularly polarized photon beam (g1c), carried out using the CEBAF Large Acceptance Spectrometer (CLAS) at Jefferson Lab. The experiment was analyzed using an extended maximum likelihood fit with partial wave amplitudes. New likelihood functions were calculated to account for the polarization of the photon beam. Both circular and linear polarizations are explored. The results of these fits are then used to project out the spin density matrix for the {omega}. First measurements of the {rho}{sup 3} spin density matrix elements will be presented using this method.

  6. A multireference density functional approach to the calculation of the excited states of uranium ions

    NASA Astrophysics Data System (ADS)

    Beck, Eric V.

    the hybrid method used 100% Hartree-Fock (HF) exchange and an electron correlation-only density functional as the basis for a modified Graphical Unitary Group Approach (GUGA) based CI calculation. The CI algorithm was modified to exponentially scale the off-diagonal matrix elements of the CI Hamiltonian in order to reduce the double counting of electronic correlation computed by both the DFT correlation functional and the CI calculation. The scaling applied to the interaction between states in the CI calculation exponentially decreased to zero as the energy difference between states grew. This algorithm left interactions between degenerate or nearly degenerate states unsealed, while rapidly scaling to zero interactions between states widely separated in energy. The two empirical parameters which controlled this off diagonal matrix element scaling were determined through the use of a training set of light atoms and molecules consisting of H2, He, Li, Be, B, C, N, O, F, Ne, and Be2. The average DFT/MRCI errors with respect to exact Full Configuration Interaction (FCI) results on this training set was 9.0559 milli Hartrees (mH) over 11 atomic and molecular systems. CI expansion length tailoring through virtual orbital freezing. Consistently favorable results were obtained when virtual orbitals 30-40 electron Volts (eV) above the highest occupied molecular orbital were frozen, providing the best trade off between method accuracy and reduction in CI expansion length. Using this approach to paring the CI expansion length, reductions in the size of the CI expansions of a factor of 25-64 were achieved. The values of the two off diagonal scaling parameters were determined by minimizing the average absolute error between the DFT/MRCI and exact FCI calculations for all test atoms and molecules combined. The values of the parameters obtained for the 100% HF exchange and Perdew Burke and Ernzerhof (PBE) 1996 Generalized Gradient Approximation (GGA) correlation functional

  7. Bottom-Up and Top-Down Solid-State NMR Approaches for Bacterial Biofilm Matrix Composition

    PubMed Central

    Cegelski, Lynette

    2015-01-01

    The genomics and proteomics revolutions have been enormously successful in providing crucial “parts lists” for biological systems. Yet, formidable challenges exist in generating complete descriptions of how the parts function and assemble into macromolecular complexes and whole-cell assemblies. Bacterial biofilms are complex multicellular bacterial communities protected by a slime-like extracellular matrix that confers protection to environmental stress and enhances resistance to antibiotics and host defenses. As a non-crystalline, insoluble, heterogeneous assembly, the biofilm extracellular matrix poses a challenge to compositional analysis by conventional methods. In this Perspective, bottom-up and top-down solid-state NMR approaches are described for defining chemical composition in complex macrosystems. The “sum-of-theparts” bottom-up approach was introduced to examine the amyloid-integrated biofilms formed by E. coli and permitted the first determination of the composition of the intact extracellular matrix from a bacterial biofilm. An alternative top-down approach was developed to define composition in V. cholerae biofilms and relied on an extensive panel of NMR measurements to tease out specific carbon pools from a single sample of the intact extracellular matrix. These two approaches are widely applicable to other heterogeneous assemblies. For bacterial biofilms, quantitative parameters of matrix composition are needed to understand how biofilms are assembled, to improve the development of biofilm inhibitors, and to dissect inhibitor modes of action. Solid-state NMR approaches will also be invaluable in obtaining parameters of matrix architecture. PMID:25797008

  8. Bottom-up and top-down solid-state NMR approaches for bacterial biofilm matrix composition

    NASA Astrophysics Data System (ADS)

    Cegelski, Lynette

    2015-04-01

    The genomics and proteomics revolutions have been enormously successful in providing crucial "parts lists" for biological systems. Yet, formidable challenges exist in generating complete descriptions of how the parts function and assemble into macromolecular complexes and whole-cell assemblies. Bacterial biofilms are complex multicellular bacterial communities protected by a slime-like extracellular matrix that confers protection to environmental stress and enhances resistance to antibiotics and host defenses. As a non-crystalline, insoluble, heterogeneous assembly, the biofilm extracellular matrix poses a challenge to compositional analysis by conventional methods. In this perspective, bottom-up and top-down solid-state NMR approaches are described for defining chemical composition in complex macrosystems. The "sum-of-the-parts" bottom-up approach was introduced to examine the amyloid-integrated biofilms formed by Escherichia coli and permitted the first determination of the composition of the intact extracellular matrix from a bacterial biofilm. An alternative top-down approach was developed to define composition in Vibrio cholerae biofilms and relied on an extensive panel of NMR measurements to tease out specific carbon pools from a single sample of the intact extracellular matrix. These two approaches are widely applicable to other heterogeneous assemblies. For bacterial biofilms, quantitative parameters of matrix composition are needed to understand how biofilms are assembled, to improve the development of biofilm inhibitors, and to dissect inhibitor modes of action. Solid-state NMR approaches will also be invaluable in obtaining parameters of matrix architecture.

  9. A transversal approach for patch-based label fusion via matrix completion.

    PubMed

    Sanroma, Gerard; Wu, Guorong; Gao, Yaozong; Thung, Kim-Han; Guo, Yanrong; Shen, Dinggang

    2015-08-01

    Recently, multi-atlas patch-based label fusion has received an increasing interest in the medical image segmentation field. After warping the anatomical labels from the atlas images to the target image by registration, label fusion is the key step to determine the latent label for each target image point. Two popular types of patch-based label fusion approaches are (1) reconstruction-based approaches that compute the target labels as a weighted average of atlas labels, where the weights are derived by reconstructing the target image patch using the atlas image patches; and (2) classification-based approaches that determine the target label as a mapping of the target image patch, where the mapping function is often learned using the atlas image patches and their corresponding labels. Both approaches have their advantages and limitations. In this paper, we propose a novel patch-based label fusion method to combine the above two types of approaches via matrix completion (and hence, we call it transversal). As we will show, our method overcomes the individual limitations of both reconstruction-based and classification-based approaches. Since the labeling confidences may vary across the target image points, we further propose a sequential labeling framework that first labels the highly confident points and then gradually labels more challenging points in an iterative manner, guided by the label information determined in the previous iterations. We demonstrate the performance of our novel label fusion method in segmenting the hippocampus in the ADNI dataset, subcortical and limbic structures in the LONI dataset, and mid-brain structures in the SATA dataset. We achieve more accurate segmentation results than both reconstruction-based and classification-based approaches. Our label fusion method is also ranked 1st in the online SATA Multi-Atlas Segmentation Challenge. PMID:26160394

  10. Matrix shaped pulsed laser deposition: New approach to large area and homogeneous deposition

    NASA Astrophysics Data System (ADS)

    Akkan, C. K.; May, A.; Hammadeh, M.; Abdul-Khaliq, H.; Aktas, O. C.

    2014-05-01

    Pulsed laser deposition (PLD) is one of the well-established physical vapor deposition methods used for synthesis of ultra-thin layers. Especially PLD is suitable for the preparation of thin films of complex alloys and ceramics where the conservation of the stoichiometry is critical. Beside several advantages of PLD, inhomogeneity in thickness limits use of PLD in some applications. There are several approaches such as rotation of the substrate or scanning of the laser beam over the target to achieve homogenous layers. On the other hand movement and transition create further complexity in process parameters. Here we present a new approach which we call Matrix Shaped PLD to control the thickness and homogeneity of deposited layers precisely. This new approach is based on shaping of the incoming laser beam by a microlens array and a Fourier lens. The beam is split into much smaller multi-beam array over the target and this leads to a homogenous plasma formation. The uniform intensity distribution over the target yields a very uniform deposit on the substrate. This approach is used to deposit carbide and oxide thin films for biomedical applications. As a case study coating of a stent which has a complex geometry is presented briefly.

  11. Native defects in oxide semiconductors: a density functional approach.

    PubMed

    Oba, Fumiyasu; Choi, Minseok; Togo, Atsushi; Seko, Atsuto; Tanaka, Isao

    2010-09-29

    We report a semilocal and hybrid Hartree-Fock density functional study of native defects in three oxide semiconductors: ZnO, SrTiO(3), and SnO. The defect that is responsible for the n-type conductivity of ZnO has been debated, in which the O vacancy, Zn interstitial, their complexes, and residual H impurity are considered candidates. Our results indicate that the O vacancy induces a deep and localized in-gap state, whereas the Zn interstitial is a shallow donor and hence can be a source of the carriers. In view of the formation energies, the O vacancy is likely to form with a substantial concentration under O-poor conditions, but the Zn interstitial is unlikely. We thus propose that the O vacancy is relevant to the nonstoichiometry of ZnO and that a source other than the native defects, such as the H impurity, needs to be considered for the n-type conductivity. For SrTiO(3), the O vacancy and its complexes have been regarded as the origins of some of the remarkable electrical and optical properties. We suggest significant roles of the Ti antisite for a new insight into the defect-induced properties. Two types of Ti antisite, both of which are off-centered from the Sr site but toward different directions, exhibit low formation energies under Ti-rich conditions as does the O vacancy. They can explain optical properties such as visible-light emission, deep-level absorption, and the ferroelectricity observed in reduced SrTiO(3). As an example of p-type conductors, SnO has been investigated with a focus on the acceptor-like native defects. Under O-rich conditions, the Sn vacancy and O interstitial are found to be energetically favorable. The Sn vacancy induces shallow acceptor levels and can therefore be a source of carriers. The O interstitial shows no in-gap levels and hence it is inactive in terms of the carrier generation and compensation. However, this defect is a key to the understanding of the structures of intermediate compounds between SnO and SnO(2). PMID

  12. Topological characterization of the non-Abelian Moore-Read state using density-matrix renormalization group

    NASA Astrophysics Data System (ADS)

    Zhu, W.; Gong, S. S.; Haldane, F. D. M.; Sheng, D. N.

    2015-10-01

    The non-Abelian topological order has attracted a lot of attention for its fundamental importance and exciting prospect of topological quantum computation. However, explicit demonstration or identification of the non-Abelian states and the associated statistics in a microscopic model is very challenging. Here, based on a density-matrix renormalization-group calculation, we provide a complete characterization of the universal properties of the bosonic Moore-Read state on a Haldane honeycomb lattice model at filling number ν =1 for larger systems, including both the edge spectrum and the bulk anyonic quasiparticle (QP) statistics. We first demonstrate that there are three degenerating ground states for each of which there is a definite anyonic flux threading through the cylinder. We identify the nontrivial countings for the entanglement spectrum in accordance with the corresponding conformal field theory. Through simulating a flux-inserting experiment, it is found that two of the Abelian ground states can be adiabatically connected, whereas the ground state in the Ising anyon sector evolves back to itself, which reveals the fusion rules between different QPs in real space. Furthermore, we calculate the modular matrices S and U , which contain all the information for the anyonic QPs, such as quantum dimensions, fusion rule, and topological spins.

  13. Effects of ultrasound on estradiol level, bone mineral density, bone biomechanics and matrix metalloproteinase-13 expression in ovariectomized rabbits

    PubMed Central

    XIA, LU; HE, HONGCHEN; GUO, HUA; QING, YUXI; HE, CHENG-QI

    2015-01-01

    The aim of the present study was to observe the effect of ultrasound (US) on estradiol level, bone mineral density (BMD), bone biomechanics and matrix metalloproteinase-13 (MMP-13) expression in ovariectomized (OVX) rabbits. A total of 28 virgin New Zealand white rabbits were randomly assigned into the following groups: Control (control group), ovariectomy (OVX group), ovariectomy with ultrasound therapy (US group) and ovariectomy with estrogen replacement therapy group (ERT group). At 8 weeks after ovariectomy, the US group received ultrasound treatment while the ERT group were orally treated with conjugated estrogens, and the control and OVX groups remained untreated. The estradiol level, BMD and bone biomechanics, cartilage histology and the MMP-13 expression were analyzed after the intervention. The results indicate that the US treatment increased estradiol level, BMD and bone biomechanical function. Furthermore, the US treatment appeared to improve the recovery of cartilage morphology and decreased the expression of MMP-13 in OVX models. Furthermore, the results suggest that 10 days of US therapy was sufficient to prevent the reduction of estradiol, BMD and bone biomechanical function, to protect osteoarthritis cartilage structure, and to reduce MMP-13 transcription and expression in OVX rabbits. Therefore, US treatment may be a potential treatment for postmenopausal osteoarthritis and osteoporosis. PMID:26622502

  14. Quantifying entanglement of a two-qubit system via measurable and invariant moments of its partially transposed density matrix

    NASA Astrophysics Data System (ADS)

    Bartkiewicz, Karol; Beran, Jiří; Lemr, Karel; Norek, Michał; Miranowicz, Adam

    2015-02-01

    We describe a direct method to determine the negativity of an arbitrary two-qubit state in experiments. The method is derived by analyzing the relation between the purity, negativity, and a universal entanglement witness for two-qubit entanglement. We show how the negativity of a two-qubit state can be calculated from just three experimentally accessible moments of the partially transposed density matrix of a two-photon state. Moreover, we show that the negativity can be given as a function of only six invariants, which are linear combinations of nine invariants from the complete set of 21 fundamental and independent two-qubit invariants. We analyze the relation between these moments and the concurrence for some classes of two-qubit states (including the X states, as well as pure states affected by the amplitude-damping and phase-damping channels). We also discuss the possibility of using the universal entanglement witness as an entanglement measure for various classes of two-qubit states. Moreover, we analyze how noise affects the estimation of entanglement via this witness.

  15. Electron Collisional Excitation Rates for OI USING the B-Spline R-Matrix Approach

    NASA Technical Reports Server (NTRS)

    Zatsarinny, O.; Tayal, S. S.

    2003-01-01

    The B-spline R-matrix approach has been used to calculate electron collisional excitation strengths and rates for transitions between the 3P, 1D, and 1S states of ground configuration and from these states to the states of the excited 2s(sup 2)2p(sup 3)ns (n = 3-5), 2s(sup 2)2p(sup 3)np (n = 3-4), 2s(sup 2)2p(sup 3)nd (n = 3-4), 2s(sup 2)2p(sup 3)4f, and 2s2p(sup 5) configurations. The nonorthogonal orbitals are used for an accurate description of both the target wave functions and the R-matrix basis functions. The thermally averaged collision strengths are obtained from the collision strengths by integrating over a Maxwellian velocity distribution of electron energies, and these are tabulated over a temperature range from 1000 to 60,000 K. The parametric functions of scaled energy have also been obtained to represent collision strengths over a wide energy range or thermally averaged collision strengths at any desired temperature.

  16. Scattering matrix approach to the dissociative recombination of HCO+ and N2H+.

    PubMed

    Fonseca dos Santos, S; Douguet, N; Kokoouline, V; Orel, A E

    2014-04-28

    We present a theoretical study of the indirect dissociative recombination of linear polyatomic ions at low collisional energies. The approach is based on the computation of the scattering matrix just above the ionization threshold and enables the explicit determination of all diabatic electronic couplings responsible for dissociative recombination. In addition, we use the multi-channel quantum-defect theory to demonstrate the precision of the scattering matrix by reproducing accurately ab initio Rydberg state energies of the neutral molecule. We consider the molecular ions N2H(+) and HCO(+) as benchmark systems of astrophysical interest and improve former theoretical studies, which had repeatedly produced smaller cross sections than experimentally measured. Specifically, we demonstrate the crucial role of the previously overlooked stretching modes for linear polyatomic ions with large permanent dipole moment. The theoretical cross sections for both ions agree well with experimental data over a wide energy range. Finally, we consider the potential role of the HOC(+) isomer in the experimental cross sections of HCO(+) at energies below 10 meV. PMID:24784271

  17. Current-induced forces in mesoscopic systems: A scattering-matrix approach

    PubMed Central

    Bode, Niels; Egger, Reinhold; von Oppen, Felix

    2012-01-01

    Summary Nanoelectromechanical systems are characterized by an intimate connection between electronic and mechanical degrees of freedom. Due to the nanoscopic scale, current flowing through the system noticeably impacts upons the vibrational dynamics of the device, complementing the effect of the vibrational modes on the electronic dynamics. We employ the scattering-matrix approach to quantum transport in order to develop a unified theory of nanoelectromechanical systems out of equilibrium. For a slow mechanical mode the current can be obtained from the Landauer–Büttiker formula in the strictly adiabatic limit. The leading correction to the adiabatic limit reduces to Brouwer’s formula for the current of a quantum pump in the absence of a bias voltage. The principal results of the present paper are the scattering-matrix expressions for the current-induced forces acting on the mechanical degrees of freedom. These forces control the Langevin dynamics of the mechanical modes. Specifically, we derive expressions for the (typically nonconservative) mean force, for the (possibly negative) damping force, an effective “Lorentz” force that exists even for time-reversal-invariant systems, and the fluctuating Langevin force originating from Nyquist and shot noise of the current flow. We apply our general formalism to several simple models that illustrate the peculiar nature of the current-induced forces. Specifically, we find that in out-of-equilibrium situations the current-induced forces can destabilize the mechanical vibrations and cause limit-cycle dynamics. PMID:22428105

  18. A practical approach to lake water density from electrical conductivity and temperature

    NASA Astrophysics Data System (ADS)

    Moreira, Santiago; Schultze, Martin; Rahn, Karsten; Boehrer, Bertram

    2016-07-01

    Density calculations are essential to study stratification, circulation patterns, internal wave formation and other aspects of hydrodynamics in lakes and reservoirs. Currently, the most common procedure is the use of CTD (conductivity, temperature and depth) profilers and the conversion of measurements of temperature and electrical conductivity into density. In limnic waters, such approaches are of limited accuracy if they do not consider lake-specific composition of solutes, as we show. A new approach is presented to correlate density and electrical conductivity, using only two specific coefficients based on the composition of solutes. First, it is necessary to evaluate the lake-specific coefficients connecting electrical conductivity with density. Once these coefficients have been obtained, density can easily be calculated based on CTD data. The new method has been tested against measured values and the most common equations used in the calculation of density in limnic and ocean conditions. The results show that our new approach can reproduce the density contribution of solutes with a relative error of less than 10 % in lake waters from very low to very high concentrations as well as in lakes of very particular water chemistry, which is better than all commonly implemented density calculations in lakes. Finally, a web link is provided for downloading the corresponding density calculator.

  19. Measurement of spin correlation in tt production using a matrix element approach.

    PubMed

    Abazov, V M; Abbott, B; Acharya, B S; Adams, M; Adams, T; Alexeev, G D; Alkhazov, G; Alton, A; Alverson, G; Alves, G A; Ancu, L S; Aoki, M; Arov, M; Askew, A; Åsman, B; Atramentov, O; Avila, C; BackusMayes, J; Badaud, F; Bagby, L; Baldin, B; Bandurin, D V; Banerjee, S; Barberis, E; Baringer, P; Barreto, J; Bartlett, J F; Bassler, U; Bazterra, V; Beale, S; Bean, A; Begalli, M; Begel, M; Belanger-Champagne, C; Bellantoni, L; Beri, S B; Bernardi, G; Bernhard, R; Bertram, I; Besançon, M; Beuselinck, R; Bezzubov, V A; Bhat, P C; Bhatnagar, V; Blazey, G; Blessing, S; Bloom, K; Boehnlein, A; Boline, D; Boos, E E; Borissov, G; Bose, T; Brandt, A; Brandt, O; Brock, R; Brooijmans, G; Bross, A; Brown, D; Brown, J; Bu, X B; Buehler, M; Buescher, V; Bunichev, V; Burdin, S; Burnett, T H; Buszello, C P; Calpas, B; Camacho-Pérez, E; Carrasco-Lizarraga, M A; Casey, B C K; Castilla-Valdez, H; Chakrabarti, S; Chakraborty, D; Chan, K M; Chandra, A; Chen, G; Chevalier-Théry, S; Cho, D K; Cho, S W; Choi, S; Choudhary, B; Cihangir, S; Claes, D; Clutter, J; Cooke, M; Cooper, W E; Corcoran, M; Couderc, F; Cousinou, M-C; Croc, A; Cutts, D; Das, A; Davies, G; De, K; de Jong, S J; De la Cruz-Burelo, E; Déliot, F; Demarteau, M; Demina, R; Denisov, D; Denisov, S P; Desai, S; Deterre, C; DeVaughan, K; Diehl, H T; Diesburg, M; Dominguez, A; Dorland, T; Dubey, A; Dudko, L V; Duggan, D; Duperrin, A; Dutt, S; Dyshkant, A; Eads, M; Edmunds, D; Ellison, J; Elvira, V D; Enari, Y; Evans, H; Evdokimov, A; Evdokimov, V N; Facini, G; Ferbel, T; Fiedler, F; Filthaut, F; Fisher, W; Fisk, H E; Fortner, M; Fox, H; Fuess, S; Garcia-Bellido, A; Gavrilov, V; Gay, P; Geng, W; Gerbaudo, D; Gerber, C E; Gershtein, Y; Ginther, G; Golovanov, G; Goussiou, A; Grannis, P D; Greder, S; Greenlee, H; Greenwood, Z D; Gregores, E M; Grenier, G; Gris, Ph; Grivaz, J-F; Grohsjean, A; Grünendahl, S; Grünewald, M W; Guillemin, T; Guo, F; Gutierrez, G; Gutierrez, P; Haas, A; Hagopian, S; Haley, J; Han, L; Harder, K; Harel, A; Hauptman, J M; Hays, J; Head, T; Hebbeker, T; Hedin, D; Hegab, H; Heinson, A P; Heintz, U; Hensel, C; Heredia-De la Cruz, I; Herner, K; Hesketh, G; Hildreth, M D; Hirosky, R; Hoang, T; Hobbs, J D; Hoeneisen, B; Hohlfeld, M; Hubacek, Z; Huske, N; Hynek, V; Iashvili, I; Illingworth, R; Ito, A S; Jabeen, S; Jaffré, M; Jamin, D; Jayasinghe, A; Jesik, R; Johns, K; Johnson, M; Johnston, D; Jonckheere, A; Jonsson, P; Joshi, J; Jung, A W; Juste, A; Kaadze, K; Kajfasz, E; Karmanov, D; Kasper, P A; Katsanos, I; Kehoe, R; Kermiche, S; Khalatyan, N; Khanov, A; Kharchilava, A; Kharzheev, Y N; Khatidze, D; Kirby, M H; Kohli, J M; Kozelov, A V; Kraus, J; Kulikov, S; Kumar, A; Kupco, A; Kurča, T; Kuzmin, V A; Kvita, J; Lammers, S; Landsberg, G; Lebrun, P; Lee, H S; Lee, S W; Lee, W M; Lellouch, J; Li, L; Li, Q Z; Lietti, S M; Lim, J K; Lincoln, D; Linnemann, J; Lipaev, V V; Lipton, R; Liu, Y; Liu, Z; Lobodenko, A; Lokajicek, M; Lopes de Sa, R; Lubatti, H J; Luna-Garcia, R; Lyon, A L; Maciel, A K A; Mackin, D; Madar, R; Magaña-Villalba, R; Malik, S; Malyshev, V L; Maravin, Y; Martínez-Ortega, J; McCarthy, R; McGivern, C L; Meijer, M M; Melnitchouk, A; Menezes, D; Mercadante, P G; Merkin, M; Meyer, A; Meyer, J; Miconi, F; Mondal, N K; Muanza, G S; Mulhearn, M; Nagy, E; Naimuddin, M; Narain, M; Nayyar, R; Neal, H A; Negret, J P; Neustroev, P; Novaes, S F; Nunnemann, T; Obrant, G; Orduna, J; Osman, N; Osta, J; Otero y Garzón, G J; Padilla, M; Pal, A; Parashar, N; Parihar, V; Park, S K; Parsons, J; Partridge, R; Parua, N; Patwa, A; Penning, B; Perfilov, M; Peters, K; Peters, Y; Petridis, K; Petrillo, G; Pétroff, P; Piegaia, R; Piper, J; Pleier, M-A; Podesta-Lerma, P L M; Podstavkov, V M; Polozov, P; Popov, A V; Prewitt, M; Price, D; Prokopenko, N; Protopopescu, S; Qian, J; Quadt, A; Quinn, B; Rangel, M S; Ranjan, K; Ratoff, P N; Razumov, I; Renkel, P; Rijssenbeek, M; Ripp-Baudot, I; Rizatdinova, F; Rominsky, M; Ross, A; Royon, C; Rubinov, P; Ruchti, R; Safronov, G; Sajot, G; Salcido, P; Sánchez-Hernández, A; Sanders, M P; Sanghi, B; Santos, A S; Savage, G; Sawyer, L; Scanlon, T; Schamberger, R D; Scheglov, Y; Schellman, H; Schliephake, T; Schlobohm, S; Schwanenberger, C; Schwienhorst, R; Sekaric, J; Severini, H; Shabalina, E; Shary, V; Shchukin, A A; Shivpuri, R K; Simak, V; Sirotenko, V; Skubic, P; Slattery, P; Smirnov, D; Smith, K J; Snow, G R; Snow, J; Snyder, S; Söldner-Rembold, S; Sonnenschein, L; Soustruznik, K; Stark, J; Stolin, V; Stoyanova, D A; Strauss, M; Strom, D; Stutte, L; Suter, L; Svoisky, P; Takahashi, M; Tanasijczuk, A; Taylor, W; Titov, M; Tokmenin, V V; Tsai, Y-T; Tsybychev, D; Tuchming, B; Tully, C; Uvarov, L; Uvarov, S; Uzunyan, S; Van Kooten, R; van Leeuwen, W M; Varelas, N; Varnes, E W; Vasilyev, I A; Verdier, P; Vertogradov, L S; Verzocchi, M; Vesterinen, M; Vilanova, D; Vokac, P; Wahl, H D; Wang, M H L S; Warchol, J; Watts, G; Wayne, M; Weber, M; Welty-Rieger, L; White, A; Wicke, D; Williams, M R J; Wilson, G W; Wobisch, M; Wood, D R; Wyatt, T R; Xie, Y; Xu, C; Yacoob, S; Yamada, R; Yang, W-C; Yasuda, T; Yatsunenko, Y A; Ye, Z; Yin, H; Yip, K; Youn, S W; Yu, J; Zelitch, S; Zhao, T; Zhou, B; Zhu, J; Zielinski, M; Zieminska, D; Zivkovic, L

    2011-07-15

    We determine the fraction of tt events with spin correlation, assuming that the spin of the top quark is either correlated with the spin of the top antiquark as predicted by the standard model or is uncorrelated. For the first time we use a matrix-element-based approach to study tt spin correlation. We use tt → W+ b W- b → ℓ+ νbℓ- ν b final states produced in pp collisions at a center-of-mass energy sqrt(s)=1.96  TeV, where ℓ denotes an electron or a muon. The data correspond to an integrated luminosity of 5.4  fb(-1) and were collected with the D0 detector at the Fermilab Tevatron collider. The result agrees with the standard model prediction. We exclude the hypothesis that the spins of the tt are uncorrelated at the 97.7% C.L. PMID:21838349

  20. Uncovering fermionic zero-energy modes through a boundary-matrix approach

    NASA Astrophysics Data System (ADS)

    Alase, Abhijeet; Cobanera, Emilio; Ortiz, Gerardo; Viola, Lorenza

    Given a non-interacting fermionic lattice system with arbitrary boundary conditions, we show how the problem of diagonalizing the single-particle Hamiltonian can be split into suitably defined bulk and boundary problems. Following this exact separation, a boundary matrix may be constructed, which contains complete information about the emergence and nature of zero-energy modes, even in the thermodynamic limit. Our approach is applicable to model Hamiltonians in arbitrary space dimensions of relevance to topological quantum matter. As a concrete illustration, we show how to correctly describe the zero-energy Majorana modes of a time-reversal-invariant two-band s-wave topological superconductor in a Josephson ring configuration, and also provide physical insight into the predicted unconventional Josephson effect.

  1. A transfer matrix approach to vibration localization in mistuned blade assemblies

    NASA Technical Reports Server (NTRS)

    Ottarson, Gisli; Pierre, Chritophe

    1993-01-01

    A study of mode localization in mistuned bladed disks is performed using transfer matrices. The transfer matrix approach yields the free response of a general, mono-coupled, perfectly cyclic assembly in closed form. A mistuned structure is represented by random transfer matrices, and the expansion of these matrices in terms of the small mistuning parameter leads to the definition of a measure of sensitivity to mistuning. An approximation of the localization factor, the spatially averaged rate of exponential attenuation per blade-disk sector, is obtained through perturbation techniques in the limits of high and low sensitivity. The methodology is applied to a common model of a bladed disk and the results verified by Monte Carlo simulations. The easily calculated sensitivity measure may prove to be a valuable design tool due to its system-independent quantification of mistuning effects such as mode localization.

  2. Application of Transfer Matrix Approach to Modeling and Decentralized Control of Lattice-Based Structures

    NASA Technical Reports Server (NTRS)

    Cramer, Nick; Swei, Sean Shan-Min; Cheung, Kenny; Teodorescu, Mircea

    2015-01-01

    This paper presents a modeling and control of aerostructure developed by lattice-based cellular materials/components. The proposed aerostructure concept leverages a building block strategy for lattice-based components which provide great adaptability to varying ight scenarios, the needs of which are essential for in- ight wing shaping control. A decentralized structural control design is proposed that utilizes discrete-time lumped mass transfer matrix method (DT-LM-TMM). The objective is to develop an e ective reduced order model through DT-LM-TMM that can be used to design a decentralized controller for the structural control of a wing. The proposed approach developed in this paper shows that, as far as the performance of overall structural system is concerned, the reduced order model can be as e ective as the full order model in designing an optimal stabilizing controller.

  3. Generalized scattering-matrix approach for magneto-optics in periodically patterned multilayer systems

    NASA Astrophysics Data System (ADS)

    Caballero, B.; García-Martín, A.; Cuevas, J. C.

    2012-06-01

    We present here a generalization of the scattering-matrix approach for the description of the propagation of electromagnetic waves in nanostructured magneto-optical systems. Our formalism allows us to describe all the key magneto-optical effects in any configuration in periodically patterned multilayer structures. The method can also be applied to describe periodic multilayer systems comprising materials with any type of optical anisotropy. We illustrate the method with the analysis of a recent experiment in which the transverse magneto-optical Kerr effect was measured in an Fe film with a periodic array of subwavelength circular holes. We show, in agreement with the experiments, that the excitation of surface plasmon polaritons in this system leads to a resonant enhancement of the transverse magneto-optical Kerr effect.

  4. Study of a Coincidence Detector Using a Suspension of Superheated Superconducting Grains in a High Density Dielectric Matrix for Positron Emission Tomography and γ-γ Tagging

    NASA Astrophysics Data System (ADS)

    Bruère Dawson, R.; Maillard, J.; Maurel, G.; Parisi, J.; Silva, J.; Waysand, G.

    2006-01-01

    We demonstrate the feasibility of coincidence detectors based on superheated superconducting grains (SSG) in a high density dielectric matrix (HDDM) for two applications: 1) positron cameras for small animal imaging, where two diametrically opposite cells are simultaneously hit by 511 keV gammas; 2) tagging of γ-γ events in electron positron colliders.

  5. Revisiting the S-matrix approach to the open superstring low energy effective lagrangian

    NASA Astrophysics Data System (ADS)

    Barreiro, Luiz Antonio; Medina, Ricardo

    2012-10-01

    The conventional S-matrix approach to the (tree level) open string low energy effective lagrangian assumes that, in order to obtain all its bosonic α ' N order terms, it is necessary to know the open string (tree level) ( N + 2)-point amplitude of massless bosons, at least expanded at that order in α '. In this work we clarify that the previous claim is indeed valid for the bosonic open string, but for the supersymmetric one the situation is much more better than that: there are constraints in the kinematical bosonic terms of the amplitude (probably due to Spacetime Supersymmetry) such that a much lower open superstring n-point amplitude is needed to find all the α ' N order terms. In this `revisited' S-matrix approach we have checked that, at least up to α '4 order, using these kinematical constraints and only the known open superstring 4-point amplitude, it is possible to determine all the bosonic terms of the low energy effective lagrangian. The sort of results that we obtain seem to agree completely with the ones achieved by the method of BPS configurations, proposed about ten years ago. By means of the KLT relations, our results can be mapped to the NS-NS sector of the low energy effective lagrangian of the type II string theories implying that there one can also find kinematical constraints in the N-point amplitudes and that important informations can be inferred, at least up to α '4 order, by only using the (tree level) 4-point amplitude.

  6. Modeling population density across major US cities: a polycentric spatial regression approach

    NASA Astrophysics Data System (ADS)

    Griffith, Daniel A.; Wong, David W.

    2007-04-01

    A common approach to modeling population density gradients across a city is to adjust the specification of a selected set of mathematical functions to achieve the best fit to an urban place’s empirical density values. In this paper, we employ a spatial regression approach that takes into account the spatial autocorrelation latent in urban population density. We also use a Minkowskian distance metric instead of Euclidean or network distance to better describe spatial separation. We apply our formulation to the 20 largest metropolitan areas in the US according to the 2000 census, using block group level data. The general model furnishes good descriptions for both monocentric and polycentric cities.

  7. Large eigenvalue of the cumulant part of the two-electron reduced density matrix as a measure of off-diagonal long-range order

    NASA Astrophysics Data System (ADS)

    Raeber, Alexandra; Mazziotti, David A.

    2015-11-01

    Off-diagonal long-range order (ODLRO) in the two-electron reduced density matrix (2-RDM) has long been recognized as a mathematical characteristic of conventional superconductors. The large eigenvalue of the 2-RDM has been shown to be a useful measure of this long-range order. The 2-RDM can be represented as the sum of a connected (cumulant) piece and an unconnected piece. In this work, we show that the cumulant 2-RDM also has a large eigenvalue in the limit of ODLRO. The largest eigenvalue of the cumulant 2-RDM, we prove, is bounded from above by N . In the limit of extreme pairing, such as Cooper pairing, the largest eigenvalue and the trace of the cumulant 2-RDM approach their extreme values of N and -N , respectively. While the trace of the cumulant 2-RDM, which is computable from only a knowledge of the 1-RDM, can reflect ODLRO, it alone does not appear to be a sufficient criterion. The large eigenvalue of the cumulant 2-RDM, we show, implies the large eigenvalue of the 2-RDM and, hence, is a natural measure of ODLRO that vanishes in the mean-field limit.

  8. S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering.

    PubMed

    Manthe, Uwe; Ellerbrock, Roman

    2016-05-28

    A new approach for the quantum-state resolved analysis of polyatomic reactions is introduced. Based on the singular value decomposition of the S-matrix, energy-dependent natural reaction channels and natural reaction probabilities are defined. It is shown that the natural reaction probabilities are equal to the eigenvalues of the reaction probability operator [U. Manthe and W. H. Miller, J. Chem. Phys. 99, 3411 (1993)]. Consequently, the natural reaction channels can be interpreted as uniquely defined pathways through the transition state of the reaction. The analysis can efficiently be combined with reactive scattering calculations based on the propagation of thermal flux eigenstates. In contrast to a decomposition based straightforwardly on thermal flux eigenstates, it does not depend on the choice of the dividing surface separating reactants from products. The new approach is illustrated studying a prototypical example, the H + CH4 → H2 + CH3 reaction. The natural reaction probabilities and the contributions of the different vibrational states of the methyl product to the natural reaction channels are calculated and discussed. The relation between the thermal flux eigenstates and the natural reaction channels is studied in detail. PMID:27250291

  9. S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering

    NASA Astrophysics Data System (ADS)

    Manthe, Uwe; Ellerbrock, Roman

    2016-05-01

    A new approach for the quantum-state resolved analysis of polyatomic reactions is introduced. Based on the singular value decomposition of the S-matrix, energy-dependent natural reaction channels and natural reaction probabilities are defined. It is shown that the natural reaction probabilities are equal to the eigenvalues of the reaction probability operator [U. Manthe and W. H. Miller, J. Chem. Phys. 99, 3411 (1993)]. Consequently, the natural reaction channels can be interpreted as uniquely defined pathways through the transition state of the reaction. The analysis can efficiently be combined with reactive scattering calculations based on the propagation of thermal flux eigenstates. In contrast to a decomposition based straightforwardly on thermal flux eigenstates, it does not depend on the choice of the dividing surface separating reactants from products. The new approach is illustrated studying a prototypical example, the H + CH4 → H2 + CH3 reaction. The natural reaction probabilities and the contributions of the different vibrational states of the methyl product to the natural reaction channels are calculated and discussed. The relation between the thermal flux eigenstates and the natural reaction channels is studied in detail.

  10. Transition-density-fragment interaction approach for exciton-coupled circular dichroism spectra

    NASA Astrophysics Data System (ADS)

    Fujimoto, Kazuhiro J.

    2010-09-01

    A transition-density-fragment interaction (TDFI) method for exciton-coupled circular dichroism (ECCD) spectra is proposed. The TDFI method was previously developed for excitation-energy transfer, which led to the successful estimation of the electronic coupling energy between donor and accepter molecules in xanthorhodopsin [K. J. Fujimoto and S. Hayashi, J. Am. Chem. Soc. 131, 14152 (2009)]. In the present study, the TDFI scheme is extended to the ECCD spectral calculation based on the matrix method and is applied to a dimerized retinal (all-trans N-retinylidene-L-alanine Schiff base) chromophore. Compared with the dipole-dipole and transition charge from ESP methods, TDFI has a much improved description of the electronic coupling. In addition, the matrix method combined with TDFI can reduce the computational costs compared with the full quantum-mechanical calculation. These advantages of the present method make it possible to accurately evaluate the CD Cotton effects observed in experiment.

  11. A general non-Abelian density matrix renormalization group algorithm with application to the C{sub 2} dimer

    SciTech Connect

    Sharma, Sandeep

    2015-01-14

    We extend our previous work [S. Sharma and G. K.-L. Chan, J. Chem. Phys. 136, 124121 (2012)], which described a spin-adapted (SU(2) symmetry) density matrix renormalization group algorithm, to additionally utilize general non-Abelian point group symmetries. A key strength of the present formulation is that the requisite tensor operators are not hard-coded for each symmetry group, but are instead generated on the fly using the appropriate Clebsch-Gordan coefficients. This allows our single implementation to easily enable (or disable) any non-Abelian point group symmetry (including SU(2) spin symmetry). We use our implementation to compute the ground state potential energy curve of the C{sub 2} dimer in the cc-pVQZ basis set (with a frozen-core), corresponding to a Hilbert space dimension of 10{sup 12} many-body states. While our calculated energy lies within the 0.3 mE{sub h} error bound of previous initiator full configuration interaction quantum Monte Carlo and correlation energy extrapolation by intrinsic scaling calculations, our estimated residual error is only 0.01 mE{sub h}, much more accurate than these previous estimates. Due to the additional efficiency afforded by the algorithm, the excitation energies (T{sub e}) of eight lowest lying excited states: a{sup 3}Π{sub u}, b{sup 3}Σ{sub g}{sup −}, A{sup 1}Π{sub u}, c{sup 3}Σ{sub u}{sup +}, B{sup 1}Δ{sub g}, B{sup ′1}Σ{sub g}{sup +}, d{sup 3}Π{sub g}, and C{sup 1}Π{sub g} are calculated, which agree with experimentally derived values to better than 0.06 eV. In addition, we also compute the potential energy curves of twelve states: the three lowest levels for each of the irreducible representations {sup 1}Σ{sub g}{sup +}, {sup 1}Σ{sub u}{sup +}, {sup 1}Σ{sub g}{sup −}, and {sup 1}Σ{sub u}{sup −}, to an estimated accuracy of 0.1 mE{sub h} of the exact result in this basis.

  12. The shell model Monte Carlo approach to level densities: Recent developments and perspectives

    NASA Astrophysics Data System (ADS)

    Alhassid, Y.

    2015-12-01

    We review recent advances in the shell model Monte Carlo approach for the microscopic calculation of statistical and collective properties of nuclei. We discuss applications to the calculation of i) level densities in nickel isotopes, implementing a recent method to circumvent the odd-particle sign problem; ii) state densities in heavy nuclei; iii) spin distributions of nuclear levels; and iv) finite-temperature quadrupole distributions.

  13. Transfer-matrix approach to three-dimensional bond percolation: An application of Novotny's formalism

    NASA Astrophysics Data System (ADS)

    Nishiyama, Yoshihiro

    2006-01-01

    A transfer-matrix simulation scheme for the three-dimensional (d=3) bond percolation is presented. Our scheme is based on Novotny’s transfer-matrix formalism, which enables us to consider arbitrary (integral) number of sites N constituting a unit of the transfer-matrix slice even for d=3 . Such an arbitrariness allows us to perform systematic finite-size-scaling analysis of the criticality at the percolation threshold. Diagonalizing the transfer matrix for N=4,5,…,10 , we obtain an estimate for the correlation-length critical exponent ν=0.81(5) .

  14. Transfer-matrix approach to three-dimensional bond percolation: an application of Novotny's formalism.

    PubMed

    Nishiyama, Yoshihiro

    2006-01-01

    A transfer-matrix simulation scheme for the three-dimensional (d=3) bond percolation is presented. Our scheme is based on Novotny's transfer-matrix formalism, which enables us to consider arbitrary (integral) number of sites N constituting a unit of the transfer-matrix slice even for d=3. Such an arbitrariness allows us to perform systematic finite-size-scaling analysis of the criticality at the percolation threshold. Diagonalizing the transfer matrix for N=4, 5,..., we obtain an estimate for the correlation-length critical exponent v=0.81(5). PMID:16486223

  15. A novel variable selection approach that iteratively optimizes variable space using weighted binary matrix sampling.

    PubMed

    Deng, Bai-chuan; Yun, Yong-huan; Liang, Yi-zeng; Yi, Lun-zhao

    2014-10-01

    In this study, a new optimization algorithm called the Variable Iterative Space Shrinkage Approach (VISSA) that is based on the idea of model population analysis (MPA) is proposed for variable selection. Unlike most of the existing optimization methods for variable selection, VISSA statistically evaluates the performance of variable space in each step of optimization. Weighted binary matrix sampling (WBMS) is proposed to generate sub-models that span the variable subspace. Two rules are highlighted during the optimization procedure. First, the variable space shrinks in each step. Second, the new variable space outperforms the previous one. The second rule, which is rarely satisfied in most of the existing methods, is the core of the VISSA strategy. Compared with some promising variable selection methods such as competitive adaptive reweighted sampling (CARS), Monte Carlo uninformative variable elimination (MCUVE) and iteratively retaining informative variables (IRIV), VISSA showed better prediction ability for the calibration of NIR data. In addition, VISSA is user-friendly; only a few insensitive parameters are needed, and the program terminates automatically without any additional conditions. The Matlab codes for implementing VISSA are freely available on the website: https://sourceforge.net/projects/multivariateanalysis/files/VISSA/. PMID:25083512

  16. Matrix compatible solid phase microextraction coating, a greener approach to sample preparation in vegetable matrices.

    PubMed

    Naccarato, Attilio; Pawliszyn, Janusz

    2016-09-01

    This work proposes the novel PDMS/DVB/PDMS fiber as a greener strategy for analysis by direct immersion solid phase microextraction (SPME) in vegetables. SPME is an established sample preparation approach that has not yet been adequately explored for food analysis in direct immersion mode due to the limitations of the available commercial coatings. The robustness and endurance of this new coating were investigated by direct immersion extractions in raw blended vegetables without any further sample preparation steps. The PDMS/DVB/PDMS coating exhibited superior features related to the capability of the external PDMS layer to protect the commercial coating, and showed improvements in terms of extraction capability and in the cleanability of the coating surface. In addition to having contributed to the recognition of the superior features of this new fiber concept before commercialization, the outcomes of this work serve to confirm advancements in the matrix compatibility of the PDMS-modified fiber, and open new prospects for the development of greener high-throughput analytical methods in food analysis using solid phase microextraction in the near future. PMID:27041299

  17. On matrix-model approach to simplified Khovanov-Rozansky calculus

    NASA Astrophysics Data System (ADS)

    Morozov, A.; Morozov, And.; Popolitov, A.

    2015-10-01

    Wilson-loop averages in Chern-Simons theory (HOMFLY polynomials) can be evaluated in different ways - the most difficult, but most interesting of them is the hypercube calculus, the only one applicable to virtual knots and used also for categorification (higher-dimensional extension) of the theory. We continue the study of quantum dimensions, associated with hypercube vertices, in the drastically simplified version of this approach to knot polynomials. At q = 1 the problem is reformulated in terms of fat (ribbon) graphs, where Seifert cycles play the role of vertices. Ward identities in associated matrix model provide a set of recursions between classical dimensions. For q ≠ 1 most of these relations are broken (i.e. deformed in a still uncontrollable way), and only few are protected by Reidemeister invariance of Chern-Simons theory. Still they are helpful for systematic evaluation of entire series of quantum dimensions, including negative ones, which are relevant for virtual link diagrams. To illustrate the effectiveness of developed formalism we derive explicit expressions for the 2-cabled HOMFLY of virtual trefoil and virtual 3.2 knot, which involve respectively 12 and 14 intersections - far beyond any dreams with alternative methods. As a more conceptual application, we describe a relation between the genus of fat graph and Turaev genus of original link diagram, which is currently the most effective tool for the search of thin knots.

  18. Matrix approach to discrete fractional calculus III: non-equidistant grids, variable step length and distributed orders.

    PubMed

    Podlubny, Igor; Skovranek, Tomas; Vinagre Jara, Blas M; Petras, Ivo; Verbitsky, Viktor; Chen, YangQuan

    2013-05-13

    In this paper, we further develop Podlubny's matrix approach to discretization of integrals and derivatives of non-integer order. Numerical integration and differentiation on non-equidistant grids is introduced and illustrated by several examples of numerical solution of differential equations with fractional derivatives of constant orders and with distributed-order derivatives. In this paper, for the first time, we present a variable-step-length approach that we call 'the method of large steps', because it is applied in combination with the matrix approach for each 'large step'. This new method is also illustrated by an easy-to-follow example. The presented approach allows fractional-order and distributed-order differentiation and integration of non-uniformly sampled signals, and opens the way to development of variable- and adaptive-step-length techniques for fractional- and distributed-order differential equations. PMID:23547230

  19. A unifying probabilistic Bayesian approach to derive electron density from MRI for radiation therapy treatment planning.

    PubMed

    Gudur, Madhu Sudhan Reddy; Hara, Wendy; Le, Quynh-Thu; Wang, Lei; Xing, Lei; Li, Ruijiang

    2014-11-01

    MRI significantly improves the accuracy and reliability of target delineation in radiation therapy for certain tumors due to its superior soft tissue contrast compared to CT. A treatment planning process with MRI as the sole imaging modality will eliminate systematic CT/MRI co-registration errors, reduce cost and radiation exposure, and simplify clinical workflow. However, MRI lacks the key electron density information necessary for accurate dose calculation and generating reference images for patient setup. The purpose of this work is to develop a unifying method to derive electron density from standard T1-weighted MRI. We propose to combine both intensity and geometry information into a unifying probabilistic Bayesian framework for electron density mapping. For each voxel, we compute two conditional probability density functions (PDFs) of electron density given its: (1) T1-weighted MRI intensity, and (2) geometry in a reference anatomy, obtained by deformable image registration between the MRI of the atlas and test patient. The two conditional PDFs containing intensity and geometry information are combined into a unifying posterior PDF, whose mean value corresponds to the optimal electron density value under the mean-square error criterion. We evaluated the algorithm's accuracy of electron density mapping and its ability to detect bone in the head for eight patients, using an additional patient as the atlas or template. Mean absolute HU error between the estimated and true CT, as well as receiver operating characteristics for bone detection (HU > 200) were calculated. The performance was compared with a global intensity approach based on T1 and no density correction (set whole head to water). The proposed technique significantly reduced the errors in electron density estimation, with a mean absolute HU error of 126, compared with 139 for deformable registration (p = 2  ×  10(-4)), 283 for the intensity approach (p = 2  ×  10(-6)) and 282 without density

  20. A unifying probabilistic Bayesian approach to derive electron density from MRI for radiation therapy treatment planning

    NASA Astrophysics Data System (ADS)

    Sudhan Reddy Gudur, Madhu; Hara, Wendy; Le, Quynh-Thu; Wang, Lei; Xing, Lei; Li, Ruijiang

    2014-11-01

    MRI significantly improves the accuracy and reliability of target delineation in radiation therapy for certain tumors due to its superior soft tissue contrast compared to CT. A treatment planning process with MRI as the sole imaging modality will eliminate systematic CT/MRI co-registration errors, reduce cost and radiation exposure, and simplify clinical workflow. However, MRI lacks the key electron density information necessary for accurate dose calculation and generating reference images for patient setup. The purpose of this work is to develop a unifying method to derive electron density from standard T1-weighted MRI. We propose to combine both intensity and geometry information into a unifying probabilistic Bayesian framework for electron density mapping. For each voxel, we compute two conditional probability density functions (PDFs) of electron density given its: (1) T1-weighted MRI intensity, and (2) geometry in a reference anatomy, obtained by deformable image registration between the MRI of the atlas and test patient. The two conditional PDFs containing intensity and geometry information are combined into a unifying posterior PDF, whose mean value corresponds to the optimal electron density value under the mean-square error criterion. We evaluated the algorithm’s accuracy of electron density mapping and its ability to detect bone in the head for eight patients, using an additional patient as the atlas or template. Mean absolute HU error between the estimated and true CT, as well as receiver operating characteristics for bone detection (HU > 200) were calculated. The performance was compared with a global intensity approach based on T1 and no density correction (set whole head to water). The proposed technique significantly reduced the errors in electron density estimation, with a mean absolute HU error of 126, compared with 139 for deformable registration (p = 2  ×  10-4), 283 for the intensity approach (p = 2  ×  10-6) and 282 without density

  1. Validation and application of auxiliary density perturbation theory and non-iterative approximation to coupled-perturbed Kohn-Sham approach for calculation of dipole-quadrupole polarizability

    NASA Astrophysics Data System (ADS)

    Shedge, Sapana V.; Pal, Sourav; Köster, Andreas M.

    2011-07-01

    Recently, two non-iterative approaches have been proposed to calculate response properties within density functional theory (DFT). These approaches are auxiliary density perturbation theory (ADPT) and the non-iterative approach to the coupled-perturbed Kohn-Sham (NIA-CPKS) method. Though both methods are non-iterative, they use different techniques to obtain the perturbed Kohn-Sham matrix. In this Letter, for the first time, both of these two independent methods have been used for the calculation of dipole-quadrupole polarizabilities. To validate these methods, three tetrahedral molecules viz., P4,CH4 and adamantane (C10H16) have been used as examples. The comparison with MP2 and CCSD proves the reliability of the methodology.

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

    PubMed Central

    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 < 0.005; BW: R2 = 0.63, p < 0.0005) and age (31P: R2 = 0.39, p < 0.05; BW: R2 = 0.70, p < 0.0001), and positively with pQCT density (31P: R2 = 0.46, p < 0.05; BW: R2 = 0.50, p < 0.005). In contrast, the 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

  3. Evaluating the B-cell density with various activation functions using White Noise Path Integral Approach

    NASA Astrophysics Data System (ADS)

    Aban, C. J. G.; Bacolod, R. O.; Confesor, M. N. P.

    2015-06-01

    A The White Noise Path Integral Approach is used in evaluating the B-cell density or the number of B-cell per unit volume for a basic type of immune system response based on the modeling done by Perelson and Wiegel. From the scaling principles of Perelson [1], the B- cell density is obtained where antigens and antibodies mutates and activation function f(|S-SA|) is defined describing the interaction between a specific antigen and a B-cell. If the activation function f(|S-SA|) is held constant, the major form of the B-cell density evaluated using white noise analysis is similar to the form of the B-cell density obtained by Perelson and Wiegel using a differential approach.A piecewise linear functionis also used to describe the activation f(|S-SA|). If f(|S-SA|) is zero, the density decreases exponentially. If f(|S-SA|) = S-SA-SB, the B- cell density increases exponentially until it reaches a certain maximum value. For f(|S-SA|) = 2SA-SB-S, the behavior of B-cell density is oscillating and remains to be in small values.

  4. Modeling the potential energy field caused by mass density distribution with Eton approach

    NASA Astrophysics Data System (ADS)

    Alkahtani, Badr Saad T.; Atangana, Abdon

    2016-04-01

    A new approach for modeling real world problems called the "Eton Approach" was presented in this paper. The "Eton approach" combines both the concept of the variable order derivative together with Atangana derivative with memory derivative. The Atangana derivative with memory is used to account for the memory and fractional derivative for its filter effect. The approach was used to describe the potential energy field that is caused by a given charge or mass density distribution.We solve the modified model numerically and present supporting numerical simulations.

  5. Stripes in a three-chain Hubbard ladder: A comparison of density-matrix renormalization group and constrained-path Monte Carlo results

    SciTech Connect

    Bonca, J.; Gubernatis, J. E.; Guerrero, M.; Jeckelmann, Eric; White, Steven R.

    2000-02-01

    Using both the density-matrix renormalization group method and the constrained-path quantum Monte Carlo method, we studied the ground-state energies and the spin and hole densities of a 12x3 Hubbard model with open boundary conditions and six holes doped away from half-filling. Results obtained with these two methods agree well in the small and intermediate U regimes. For U/t{>=}6 we find a ground-state with charge inhomogeneities consistent with stripes. (c) 2000 The American Physical Society.

  6. A phase-synchronization and random-matrix based approach to multichannel time-series analysis with application to epilepsy

    NASA Astrophysics Data System (ADS)

    Osorio, Ivan; Lai, Ying-Cheng

    2011-09-01

    We present a general method to analyze multichannel time series that are becoming increasingly common in many areas of science and engineering. Of particular interest is the degree of synchrony among various channels, motivated by the recognition that characterization of synchrony in a system consisting of many interacting components can provide insights into its fundamental dynamics. Often such a system is complex, high-dimensional, nonlinear, nonstationary, and noisy, rendering unlikely complete synchronization in which the dynamical variables from individual components approach each other asymptotically. Nonetheless, a weaker type of synchrony that lasts for a finite amount of time, namely, phase synchronization, can be expected. Our idea is to calculate the average phase-synchronization times from all available pairs of channels and then to construct a matrix. Due to nonlinearity and stochasticity, the matrix is effectively random. Moreover, since the diagonal elements of the matrix can be arbitrarily large, the matrix can be singular. To overcome this difficulty, we develop a random-matrix based criterion for proper choosing of the diagonal matrix elements. Monitoring of the eigenvalues and the determinant provides a powerful way to assess changes in synchrony. The method is tested using a prototype nonstationary noisy dynamical system, electroencephalogram (scalp) data from absence seizures for which enhanced cortico-thalamic synchrony is presumed, and electrocorticogram (intracranial) data from subjects having partial seizures with secondary generalization for which enhanced local synchrony is similarly presumed.

  7. Making a Minimalist Approach to Codeswitching Work: Adding the Matrix Language.

    ERIC Educational Resources Information Center

    Jake, Janice L.; Myers-Scotton, Carol; Gross, Steven

    2002-01-01

    Discusses the Matrix Language Frame model. Analysis of noun phrases in a Spanish-English corpus illustrates this compatibility and shows how recent minimalist proposals can explain the distribution of nouns and determiners in the data if they adopt the notion of matrix language as bilingual instantiation of structural uniformity in a CP.…

  8. Reconstruction of Layer Densities in a Multilayer Snowpack using a Bayesian Approach to Inverse Modeling

    NASA Astrophysics Data System (ADS)

    Aguayo, M.; Marshall, H.; McNamara, J. P.; Mead, J.; Flores, A. N.

    2013-12-01

    Estimation of snowpack parameters such as depth, density and grain structure is a central focus of hydrology in seasonally snow-covered lands. These parameters are directly estimated by field observations, indirectly estimated from other parameters using statistical correlations, or simulated with a model. Difficulty in sampling thin layers and uncertainty in the transition between layers can cause significant uncertainty in measurements of these parameters. Snow density is one of the most important parameters to measure because it is strictly related with snow water content, an important component of the global water balance. We develop a mathematical framework to estimate snow density from measurements of temperature and thickness of snowpack layers over a particular time period, in conjunction with a physics-based model of snowpack evolution. We formulate a Bayesian approach to estimate the snowpack density profile, using a full range of possible simulations that incorporate key sources of uncertainty to build in prior snowpack knowledge. The posterior probability density function of the snow density, conditioned on snowpack temperature measurements, is computed by multiplying the likelihoods and assumed prior distribution function. Random sampling is used to generate a range of densities with same probability when prior uniform probability function is assumed. A posterior probability density function calculated directly via Bayes' theorem is used to calculate the probability of every sample generated. The forward model is a 1D, multilayer snow energy and mass balance model, which solves for snow temperature, density, and liquid water content on a finite element mesh. The surface and ground temperature data of snowpack (boundary conditions), are provided by the Center for Snow and Avalanche Studies (CSAS), Silverton CO, from snow pits made at Swamp Angel and Senator Beck study plot sites. Standard errors between field observations and results computed denote the

  9. Fabrication and evaluation of low-cost agarose-zinc nanoporous composite matrix: influence of adsorbent density and size distribution on the performance of expanded beds.

    PubMed

    Asghari, Fateme; Jahanshahi, Mohsen

    2012-09-28

    Expanded bed adsorption (EBA), a promising and practical separation technique for adsorption of nanobioproduct/bioproduct, has been widely studied in the past two decades. The development of adsorbent with the special design for expanded bed process is a challenging course. To reduce the costs of adsorbent preparation, fine zinc powder was used as the inexpensive densifier. A series of matrices named Ag-Zn were prepared by water-in-oil emulsification method. The structure and morphology of the prepared matrix were studied by the optical microscope (OM) and scanning electron microscopy (SEM). The physical properties as a function of zinc powder ratio to agarose slurry were measured. The prepared matrices had regular spherical shape, and followed logarithmic normal size distribution with the range of 75-330 μm, mean diameter of 140.54-191.11 μm, wet density of 1.33-2.01 g/ml, water content of 0.45-0.75, porosity of 0.86-0.97 and pore size of about 40-90 nm. The bed expansion factor at the range of 2-3 was examined. The obtained results indicated that the expansion factor was decreased with increasing of matrix density. In addition, it was found that matrices with large particle size were suitable for high operation flow rate. The hydrodynamic properties were determined in expanded bed by the residence time distribution method (RTD). The effects of flow velocity, expansion factor and density of matrix on the hydrodynamic properties were also investigated. Moreover, the influence of particle size distribution on the performance of expanded bed has been studied. Therefore, three different particle size fractions (65-140, 215-280 and 65-280 μm) were assessed. The results indicated that dispersion in liquid-solid expanded beds increased with increasing flow rate and expansion factor; and matrix with a wide particle size distribution leaded to a reduced axial dispersion compared to matrices with a narrow size distribution. The axial dispersion coefficient also enhanced

  10. Density matrix renormalization group study in energy space for a single-impurity Anderson model and an impurity quantum phase transition

    NASA Astrophysics Data System (ADS)

    Shirakawa, Tomonori; Yunoki, Seiji

    2016-05-01

    The density matrix renormalization group method is introduced in energy space to study Anderson impurity models. The method allows for calculations in the thermodynamic limit and is advantageous for studying not only the dynamical properties, but also the quantum entanglement of the ground state at the vicinity of an impurity quantum phase transition. This method is applied to obtain numerically exactly the ground-state phase diagram of the single-impurity Anderson model on the honeycomb lattice at half-filling. The calculation of local static quantities shows that the phase diagram contains two distinct phases, the local moment (LM) phase and the asymmetric strong coupling (ASC) phase, but no Kondo screening phase. These results are supported by the local spin and charge excitation spectra, which exhibit qualitatively different behavior in these two phases and also reveal the existence of the valence fluctuating point at the phase boundary. For comparison, we also study the low-energy effective pseudogap Anderson model using the method introduced here. Although the high-energy excitations are obviously different, we find that the ground-state phase diagram and the asymptotically low-energy excitations are in good quantitative agreement with those for the single-impurity Anderson model on the honeycomb lattice, thus providing a quantitative justification for the previous studies based on low-energy approximate approaches. Furthermore, we find that the lowest entanglement level is doubly degenerate for the LM phase, whereas it is singlet for the ASC phase and is accidentally threefold degenerate at the valence fluctuating point. This should be contrasted with the degeneracy of the energy spectrum because the ground state is found to be always singlet. Our results therefore clearly demonstrate that the low-lying entanglement spectrum can be used to determine with high accuracy the phase boundary of the impurity quantum phase transition.

  11. An obstructive sleep apnea detection approach using kernel density classification based on single-lead electrocardiogram.

    PubMed

    Chen, Lili; Zhang, Xi; Wang, Hui

    2015-05-01

    Obstructive sleep apnea (OSA) is a common sleep disorder that often remains undiagnosed, leading to an increased risk of developing cardiovascular diseases. Polysomnogram (PSG) is currently used as a golden standard for screening OSA. However, because it is time consuming, expensive and causes discomfort, alternative techniques based on a reduced set of physiological signals are proposed to solve this problem. This study proposes a convenient non-parametric kernel density-based approach for detection of OSA using single-lead electrocardiogram (ECG) recordings. Selected physiologically interpretable features are extracted from segmented RR intervals, which are obtained from ECG signals. These features are fed into the kernel density classifier to detect apnea event and bandwidths for density of each class (normal or apnea) are automatically chosen through an iterative bandwidth selection algorithm. To validate the proposed approach, RR intervals are extracted from ECG signals of 35 subjects obtained from a sleep apnea database ( http://physionet.org/cgi-bin/atm/ATM ). The results indicate that the kernel density classifier, with two features for apnea event detection, achieves a mean accuracy of 82.07 %, with mean sensitivity of 83.23 % and mean specificity of 80.24 %. Compared with other existing methods, the proposed kernel density approach achieves a comparably good performance but by using fewer features without significantly losing discriminant power, which indicates that it could be widely used for home-based screening or diagnosis of OSA. PMID:25732075

  12. Green Function Approach to the Calculation of the Local Density of States in the Graphitic Nanocone

    NASA Astrophysics Data System (ADS)

    Smotlacha, Jan; Pinčák, Richard

    2016-02-01

    Graphene and other nanostructures belong to the center of interest of today's physics research. The local density of states of the graphitic nanocone influenced by the spin-orbit interaction was calculated. Numerical calculations and the Green function approach were used to solve this problem. It was proven in the second case that the second order approximation is not sufficient for this purpose.

  13. Application of a spherical harmonics expansion approach for calculating ligand density distributions around proteins.

    PubMed

    Parimal, Siddharth; Cramer, Steven M; Garde, Shekhar

    2014-11-20

    Protein-ligand interactions are central to many biological applications, including molecular recognition, protein formulations, and bioseparations. Complex, multisite ligands can have affinities for different locations on a protein's surface, depending on the chemical and topographical complementarity. We employ an approach based on the spherical harmonic expansion to calculate spatially resolved three-dimensional atomic density profiles of water and ligands in the vicinity of macromolecules. To illustrate the approach, we first study the hydration of model C180 buckyball solutes, with nonspherical patterns of hydrophobicity/-philicity on their surface. We extend the approach to calculate density profiles of increasingly complex ligands and their constituent groups around a protein (ubiquitin) in aqueous solution. Analysis of density profiles provides information about the binding face of the protein and the preferred orientations of ligands on the binding surface. Our results highlight that the spherical harmonic expansion based approach is easy to implement and efficient for calculation and visualization of three-dimensional density profiles around spherically nonsymmetric and topographically and chemically complex solutes. PMID:25198149

  14. An Efficient Computational Approach for the Calculation of the Vibrational Density of States.

    PubMed

    Aieta, Chiara; Gabas, Fabio; Ceotto, Michele

    2016-07-14

    We present an optimized approach for the calculation of the density of fully coupled vibrational states in high-dimensional systems. This task is of paramount importance, because partition functions and several thermodynamic properties can be accurately estimated once the density of states is known. A new code, called paradensum, based on the implementation of the Wang-Landau Monte Carlo algorithm for parallel architectures is described and applied to real complex systems. We test the accuracy of paradensum on several molecular systems, including some benchmarks for which an exact evaluation of the vibrational density of states is doable by direct counting. In addition, we find a significant computational speedup with respect to standard approaches when applying our code to molecules up to 66 degrees of freedom. The new code can easily handle 150 degrees of freedom. These features make paradensum a very promising tool for future calculations of thermodynamic properties and thermal rate constants of complex systems. PMID:26840098

  15. Financial Distress Prediction Using Discrete-time Hazard Model and Rating Transition Matrix Approach

    NASA Astrophysics Data System (ADS)

    Tsai, Bi-Huei; Chang, Chih-Huei

    2009-08-01

    Previous studies used constant cut-off indicator to distinguish distressed firms from non-distressed ones in the one-stage prediction models. However, distressed cut-off indicator must shift according to economic prosperity, rather than remains fixed all the time. This study focuses on Taiwanese listed firms and develops financial distress prediction models based upon the two-stage method. First, this study employs the firm-specific financial ratio and market factors to measure the probability of financial distress based on the discrete-time hazard models. Second, this paper further focuses on macroeconomic factors and applies rating transition matrix approach to determine the distressed cut-off indicator. The prediction models are developed by using the training sample from 1987 to 2004, and their levels of accuracy are compared with the test sample from 2005 to 2007. As for the one-stage prediction model, the model in incorporation with macroeconomic factors does not perform better than that without macroeconomic factors. This suggests that the accuracy is not improved for one-stage models which pool the firm-specific and macroeconomic factors together. In regards to the two stage models, the negative credit cycle index implies the worse economic status during the test period, so the distressed cut-off point is adjusted to increase based on such negative credit cycle index. After the two-stage models employ such adjusted cut-off point to discriminate the distressed firms from non-distressed ones, their error of misclassification becomes lower than that of one-stage ones. The two-stage models presented in this paper have incremental usefulness in predicting financial distress.

  16. Assessing REDD+ performance of countries with low monitoring capacities: the matrix approach

    NASA Astrophysics Data System (ADS)

    Bucki, M.; Cuypers, D.; Mayaux, P.; Achard, F.; Estreguil, C.; Grassi, G.

    2012-03-01

    Estimating emissions from deforestation and degradation of forests in many developing countries is so uncertain that the effects of changes in forest management could remain within error ranges (i.e. undetectable) for several years. Meanwhile UNFCCC Parties need consistent time series of meaningful performance indicators to set credible benchmarks and allocate REDD+ incentives to the countries, programs and activities that actually reduce emissions, while providing social and environmental benefits. Introducing widespread measuring of carbon in forest land (which would be required to estimate more accurately changes in emissions from degradation and forest management) will take time and considerable resources. To ensure the overall credibility and effectiveness of REDD+, parties must consider the design of cost-effective systems which can provide reliable and comparable data on anthropogenic forest emissions. Remote sensing can provide consistent time series of land cover maps for most non-Annex-I countries, retrospectively. These maps can be analyzed to identify the forests that are intact (i.e. beyond significant human influence), and whose fragmentation could be a proxy for degradation. This binary stratification of forests biomes (intact/non-intact), a transition matrix and the use of default carbon stock change factors can then be used to provide initial estimates of trends in emission changes. A proof-of-concept is provided for one biome of the Democratic Republic of the Congo over a virtual commitment period (2005-2010). This approach could allow assessment of the performance of the five REDD+ activities (deforestation, degradation, conservation, management and enhancement of forest carbon stocks) in a spatially explicit, verifiable manner. Incentives could then be tailored to prioritize activities depending on the national context and objectives.

  17. Internal state variable approach for predicting stiffness reductions in fibrous laminated composites with matrix cracks

    NASA Technical Reports Server (NTRS)

    Lee, Jong-Won; Allen, D. H.; Harris, C. E.

    1989-01-01

    A mathematical model utilizing the internal state variable concept is proposed for predicting the upper bound of the reduced axial stiffnesses in cross-ply laminates with matrix cracks. The axial crack opening displacement is explicitly expressed in terms of the observable axial strain and the undamaged material properties. A crack parameter representing the effect of matrix cracks on the observable axial Young's modulus is calculated for glass/epoxy and graphite/epoxy material systems. The results show that the matrix crack opening displacement and the effective Young's modulus depend not on the crack length, but on its ratio to the crack spacing.

  18. Hyperon-nucleus folding potentials in the complex G-matrix approach

    NASA Astrophysics Data System (ADS)

    Furumoto, T.; Sakuragi, Y.; Yamamoto, Y.

    2010-04-01

    We have constructed the hyperon-nucleus optical potential based on the complex G-matrix folding model. The complex G-matrix interactions are derived from the extended-soft core (ESC) model interactions, ESC04a and ESC08. The elastic cross sections and analyzing powers are calculated using the folding-model potentials (FMPs) based on the complex G-matrix interactions. The strength functions for the ( π, K) reaction are also obtained using the FMPs and are compared with the result calculated with a phenomenological repulsive optical potential. The ESC08 interaction gives a better result than does ESC04a.

  19. Eulerian Mapping Closure Approach for Probability Density Function of Concentration in Shear Flows

    NASA Technical Reports Server (NTRS)

    He, Guowei; Bushnell, Dennis M. (Technical Monitor)

    2002-01-01

    The Eulerian mapping closure approach is developed for uncertainty propagation in computational fluid mechanics. The approach is used to study the Probability Density Function (PDF) for the concentration of species advected by a random shear flow. An analytical argument shows that fluctuation of the concentration field at one point in space is non-Gaussian and exhibits stretched exponential form. An Eulerian mapping approach provides an appropriate approximation to both convection and diffusion terms and leads to a closed mapping equation. The results obtained describe the evolution of the initial Gaussian field, which is in agreement with direct numerical simulations.

  20. Direct Density Derivative Estimation.

    PubMed

    Sasaki, Hiroaki; Noh, Yung-Kyun; Niu, Gang; Sugiyama, Masashi

    2016-06-01

    Estimating the derivatives of probability density functions is an essential step in statistical data analysis. A naive approach to estimate the derivatives is to first perform density estimation and then compute its derivatives. However, this approach can be unreliable because a good density estimator does not necessarily mean a good density derivative estimator. To cope with this problem, in this letter, we propose a novel method that directly estimates density derivatives without going through density estimation. The proposed method provides computationally efficient estimation for the derivatives of any order on multidimensional data with a hyperparameter tuning method and achieves the optimal parametric convergence rate. We further discuss an extension of the proposed method by applying regularized multitask learning and a general framework for density derivative estimation based on Bregman divergences. Applications of the proposed method to nonparametric Kullback-Leibler divergence approximation and bandwidth matrix selection in kernel density estimation are also explored. PMID:27140943

  1. Microstructural Characterization of a Mg Matrix U-Mo Dispersion Fuel Plate Irradiated in the Advanced Test Reactor to High Fission Density: SEM Results

    NASA Astrophysics Data System (ADS)

    Keiser, Dennis D.; Jue, Jan-Fong; Miller, Brandon D.; Gan, Jian; Robinson, Adam B.; Medvedev, Pavel G.; Madden, James W.; Moore, Glenn A.

    2016-04-01

    Low-enriched (U-235 <20 pct) U-Mo dispersion fuel is being developed for use in research and test reactors. In most cases, fuel plates with Al or Al-Si alloy matrices have been tested in the Advanced Test Reactor to support this development. In addition, fuel plates with Mg as the matrix have also been tested. The benefit of using Mg as the matrix is that it potentially will not chemically interact with the U-Mo fuel particles during fabrication or irradiation, whereas with Al and Al-Si alloys such interactions will occur. Fuel plate R9R010 is a Mg matrix fuel plate that was aggressively irradiated in ATR. This fuel plate was irradiated as part of the 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.

  2. Microstructural Characterization of a Mg Matrix U-Mo Dispersion Fuel Plate Irradiated in the Advanced Test Reactor to High Fission Density: SEM Results

    NASA Astrophysics Data System (ADS)

    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 <20 pct) U-Mo dispersion fuel is being developed for use in research and test reactors. In most cases, fuel plates with Al or Al-Si alloy matrices have been tested in the Advanced Test Reactor to support this development. In addition, fuel plates with Mg as the matrix have also been tested. The benefit of using Mg as the matrix is that it potentially will not chemically interact with the U-Mo fuel particles during fabrication or irradiation, whereas with Al and Al-Si alloys such interactions will occur. Fuel plate R9R010 is a Mg matrix fuel plate that was aggressively irradiated in ATR. This fuel plate was irradiated as part of the 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.

  3. Scattering of electromagnetic waves by spheroidal particles: a novel approach exploiting the scr(T) matrix computed in spheroidal coordinates

    SciTech Connect

    Schulz, F. Michael; Stamnes, Knut Stamnes, Jakob A.

    1998-11-01

    A method other than the extended-boundary-condition method (EBCM) to compute the {ital T} matrix for electromagnetic scattering is presented. The separation-of-variables method (SVM) is used to solve the electromagnetic scattering problem for a spheroidal particle and to derive its scr(T) matrix in spheroidal coordinates. A transformation is developed for transforming the scr(T) matrix in spheroidal coordinates into the corresponding T matrix in spherical coordinates. The T matrix so obtained can be used for analytical calculation of the optical properties of ensembles of randomly oriented spheroids of arbitrary shape by use of an existing method to average over orientational angles. The optical properties obtained with the SVM and the EBCM are compared for different test cases. For mildly aspherical particles the two methods yield indistinguishable results. Small differences appear for highly aspherical particles. The new approach can be used to compute optical properties for arbitrary values of the aspect ratio. To test the accuracy of the expansion coefficients of the spheroidal functions for arbitrary arguments, a new testing method based on the completeness relation of the spheroidal functions is developed. {copyright} 1998 Optical Society of America

  4. Appraisal of current density in Very Low Frequency electromagnetic measurements using preconditioned conjugate gradient approach

    NASA Astrophysics Data System (ADS)

    Singh, A.; Sharma, S. P.

    2015-12-01

    We describe the implementation of a new fast imaging technique to invert very low frequency (VLF) data measured on profiles into corresponding apparent current density systems over the 2D earth. First, a formulation has been derived to compute the vertical component of the magnetic field for a given 2D current density distribution in the Earth's subsurface. Since the vertical component of the magnetic field is proportional to the real anomaly of VLF electromagnetic measurement, the derived formulation has been used for imaging subsurface structures. The 2D inversion code incorporating the preconditioned conjugate gradient approach was developed for imaging of the subsurface conductors using the real VLF anomaly in terms of apparent current density distribution in the subsurface. The preconditioner determined by the distances between the cells and the observation points greatly improved the quality of the very low frequency imaging. Finally, we tested our method using synthetic and real data and all tests returned favorable results. The presented formulation were also compared with other imaging techniques in terms of apparent current density and resistivity distribution using a standard numerical forward modeling and inversion technique. The presented imaging technique shows improvement with respect to the filtering approaches in depicting subsurface conductors. Further, results obtained using the presented approach is closer to the results of rigorous resistivity inversion.

  5. A comprehensive approach for the assessment of in-situ pavement density using GPR technique

    NASA Astrophysics Data System (ADS)

    Plati, Christina; Georgiou, Panos; Loizos, Andreas

    2013-04-01

    electromagnetic mixing (EM) theory, through the utilization of proper models. These models enable the prediction of asphalt mixture density dependent on its bulk dielectric constant as measured by the GPR, the dielectric properties of the asphalt mix materials, as well as other material information. The goal of the present study is to attempt to verify the prediction performance of various density models. To accomplish this goal GPR surveys were carried out in the field during asphalt pavement construction to evaluate the density results due to different compaction modes. The GPR data was analyzed to calculate the appropriate asphalt mix dielectric properties needed for the activation of the considered density prediction models. Predicted densities were compared with densities of the field cores extracted from the as-built asphalt pavement prior to trafficking. It was found that the predicted density values were significantly lower when compared to the ground truth data. A further investigation of the effect of temperature on GPR readings showed that GPR seems to overestimate the in-situ density. However, this approach could be used effectively to evaluate the performance of different compaction methods and set up the compaction pattern that is needed to achieve the desired asphalt pavement density.

  6. The effect of oxygen tension on human articular chondrocyte matrix synthesis: Integration of experimental and computational approaches

    PubMed Central

    Li, S; Oreffo, ROC; Sengers, BG; Tare, RS

    2014-01-01

    Significant oxygen gradients occur within tissue engineered cartilaginous constructs. Although oxygen tension is an important limiting parameter in the development of new cartilage matrix, its precise role in matrix formation by chondrocytes remains controversial, primarily due to discrepancies in the experimental setup applied in different studies. In this study, the specific effects of oxygen tension on the synthesis of cartilaginous matrix by human articular chondrocytes were studied using a combined experimental-computational approach in a “scaffold-free” 3D pellet culture model. Key parameters including cellular oxygen uptake rate were determined experimentally and used in conjunction with a mathematical model to estimate oxygen tension profiles in 21-day cartilaginous pellets. A threshold oxygen tension (pO2 ≈ 8% atmospheric pressure) for human articular chondrocytes was estimated from these inferred oxygen profiles and histological analysis of pellet sections. Human articular chondrocytes that experienced oxygen tension below this threshold demonstrated enhanced proteoglycan deposition. Conversely, oxygen tension higher than the threshold favored collagen synthesis. This study has demonstrated a close relationship between oxygen tension and matrix synthesis by human articular chondrocytes in a “scaffold-free” 3D pellet culture model, providing valuable insight into the understanding and optimization of cartilage bioengineering approaches. Biotechnol. Bioeng. 2014;111: 1876–1885. PMID:24668194

  7. Overcoming matrix effects using the dilution approach in multiresidue methods for fruits and vegetables.

    PubMed

    Ferrer, Carmen; Lozano, Ana; Agüera, Ana; Girón, A Jiménez; Fernández-Alba, A R

    2011-10-21

    During recent years matrix effects in liquid chromatography coupled to tandem mass spectrometry (LC-MS/MS) have quickly become a major concern in food analysis. The phenomenon of ion suppression can lead to errors in the quantification of the analytes of interest, as well as can affect detection capability, precision, and accuracy of the method. Sample dilution is an easy and effective method to reduce interfering compounds, and so, to diminish matrix effects. In this work, matrix effects of 53 pesticides in three different matrices (orange, tomato and leek) were evaluated. Several dilutions of the matrix were tested in order to study the evolution of signal suppression. Dilution of the extracts led to a reduction of the signal suppression in most of the cases. A dilution factor of 15 demonstrated to be enough to eliminate most of the matrix effects, opening the possibility to perform quantification with solvent based standards in the majority of the cases. In those cases where signal suppression could not be reduced, a possible solution would be to use stable isotope-labelled internal standards for quantification of the problematic pesticides. PMID:21820661

  8. Multi-crossing dynamics of a multi-particle Landau-Zener (LZ) system: Dynamics matrix approach

    NASA Astrophysics Data System (ADS)

    Fai, L. C.; Tchoffo, M.; Jipdi, M. N.

    2015-11-01

    This paper investigates multi-crossing dynamics of multi-particle Landau-Zener (LZ) systems applying Dynamic matrix approach (DMA) that is found to generalize probability amplitudes. It is also observed that for exceedingly low frequencies, the system exhibits one crossing while for high frequencies, the multi-crossing. It is shown that for particular phenomenological parameters of the system, there is total population transfer that achieves the values one or zero useful for implementing quantum logic gates.

  9. A matrix safety frame approach to robot safety for space applications. Thesis

    NASA Technical Reports Server (NTRS)

    Montgomery, T. D.; Lauderbaugh, L. Ken

    1988-01-01

    The planned use of autonomous robots in space applications has generated many new safety problems. This thesis assesses safety of autonomous robot systems through the structure of a proposed three-dimensional matrix safety frame. By identifying the common points of accidents and fatalities involving terrestrial robots, reviewing terrestrial robot safety standards, and modifying and extending these results to space applications, hazards are identified and their associated risks assessed. Three components of the safeguarding dimension of the matrix safety frame, safeguarding through design and operation for intrinsic safety, and incorporation of add-on safety systems are explained through examples for both terrestrial and space robots. A space robot hazard identification checklist, a qualitative tool for robot systems designers, is developed using the structure imparted by the matrix safety frame. The development of an expert system from the contents of the checklist is discussed.

  10. Unified matrix approach to the description of phase-space rotators.

    PubMed

    Gitin, Andrey V

    2016-03-01

    In optics, the rotation of a phase-space can be realized via light propagation through both an inhomogeneous medium with a radial gradient of refractive index and two special kinds of mirror-symmetrical optical systems suggested by Lohmann. Although light propagation through Lohmann's systems is described in terms of matrix optics, light propagation through the gradient-index medium is traditionally described as a solution of the wave equation. The difference in these descriptions hinders the understanding of the phase-space rotators. Fortunately, there is a matrix description of light propagation through a gradient-index medium too. A general description of the phase-space rotators is presented, which can be used to treat light propagation through both Lohmann's systems and the gradient-index medium in a unified matrix manner. PMID:26974609

  11. Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. II. An efficient algorithm for matrix elements and analytical energy gradients in VBSCF method.

    PubMed

    Chen, Zhenhua; Chen, Xun; Wu, Wei

    2013-04-28

    In this paper, by applying the reduced density matrix (RDM) approach for nonorthogonal orbitals developed in the first paper of this series, efficient algorithms for matrix elements between VB structures and energy gradients in valence bond self-consistent field (VBSCF) method were presented. Both algorithms scale only as nm(4) for integral transformation and d(2)n(β)(2) for VB matrix elements and 3-RDM evaluation, while the computational costs of other procedures are negligible, where n, m, d, and n(β )are the numbers of variable occupied active orbitals, basis functions, determinants, and active β electrons, respectively. Using tensor properties of the energy gradients with respect to the orbital coefficients presented in the first paper of this series, a partial orthogonal auxiliary orbital set was introduced to reduce the computational cost of VBSCF calculation in which orbitals are flexibly defined. Test calculations on the Diels-Alder reaction of butadiene and ethylene have shown that the novel algorithm is very efficient for VBSCF calculations. PMID:23635124

  12. Assessment of Content-Based Image Retrieval Approaches for Mammography Based on Breast Density Patterns.

    PubMed

    Purwadi, Nabila Sabatini; Atay, Hüseyin Tanzer; Kurt, Kenan Kaan; Turkeli, Serkan

    2016-01-01

    This study is trying to assess methods commonly used in content-based image retrieval (CBIR) for screening mammography analysis. A database consists of 12 different BI-RADS classes related to breast density patterns of mammogram patches which are taken from IRMA database is used in this study. Three feature extraction methods, namely grey-level co-occurrence matrix (GLCM), principal component analysis (PCA), and scale-invariant feature transform (SIFT) are being investigated and compared with prior studies. Two retrieval methods are also used in this study, namely k-nearest neighbor (KNN) and mutual information (MI) to measure the similarity between query image and images in database. The result will be evaluated using positive count rate in each query for each class. The result of this study is expected to contribute more towards better Computed-Aided Diagnosis (CADx) and specifically screening mammography analysis in clinical cases. PMID:27577481

  13. The effect of dynamic changes in soil bulk density on hydraulic properties: modeling approaches

    NASA Astrophysics Data System (ADS)

    Assouline, Shmuel

    2014-05-01

    Natural and artificial processes, like rainfall-induced soil surface sealing or mechanical compaction, disturb the soil structure and enhance dynamic changes of the related pore size distribution. These changes may influence many aspects of the soil-water-plant-atmosphere system. One of the easiest measurable variables is the soil bulk density. Approaches are suggested that could model the effect of the change in soil bulk density on soil permeability, water retention curve (WRC) and unsaturated hydraulic conductivity function (HCF). The resulting expressions were calibrated and validated against experimental data corresponding to different soil types at various levels of compaction, and enable a relatively good prediction of the effect of bulk density on the soil hydraulic properties. These models allow estimating the impact of such changes on flow processes and on transport properties of heterogeneous soil profiles.

  14. Simulated one-pass list-mode: an approach to on-the-fly system matrix calculation

    NASA Astrophysics Data System (ADS)

    Gillam, J. E.; Solevi, P.; Oliver, J. F.; Rafecas, M.

    2013-04-01

    In the development of prototype systems for positron emission tomography a valid and robust image reconstruction algorithm is required. However, prototypes often employ novel detector and system geometries which may change rapidly under optimization. In addition, developing systems generally produce highly granular, or possibly continuous detection domains which require some level of on-the-fly calculation for retention of measurement precision. In this investigation a new method of on-the-fly system matrix calculation is proposed that provides advantages in application to such list-mode systems in terms of flexibility in system modeling. The new method is easily adaptable to complicated system geometries and available computational resources. Detection uncertainty models are used as random number generators to produce ensembles of possible photon trajectories at image reconstruction time for each datum in the measurement list. However, the result of this approach is that the system matrix elements change at each iteration in a non-repetitive manner. The resulting algorithm is considered the simulation of a one-pass list (SOPL) which is generated and the list traversed during image reconstruction. SOPL alters the system matrix in use at each iteration and so behavior within the maximum likelihood-expectation maximization algorithm was investigated. A two-pixel system and a small two dimensional imaging model are used to illustrate the process and quantify aspects of the algorithm. The two-dimensional imaging system showed that, while incurring a penalty in image resolution, in comparison to a non-random equal-computation counterpart, SOPL provides much enhanced noise properties. In addition, enhancement in system matrix quality is straightforward (by increasing the number of samples in the ensemble) so that the resolution penalty can be recovered when desired while retaining improvement in noise properties. Finally the approach is tested and validated against a

  15. Determination of pharmaceuticals in sewage sludge and biochar from hydrothermal carbonization using different quantification approaches and matrix effect studies.

    PubMed

    Vom Eyser, C; Palmu, K; Otterpohl, R; Schmidt, T C; Tuerk, J

    2015-01-01

    Producing valuable biochar from waste materials using thermal processes like hydrothermal carbonization (HTC) has gained attention in recent years. However, the fate of micropollutants present in these waste sources have been neglected, although they might entail the risk of environmental pollution. Thus, an HPLC-MS/MS method was developed for 12 pharmaceuticals to determine the micropollutant load of biochar, which was made from sewage sludge via HTC within 4 h at 210 °C. Pressurized liquid extraction was applied to extract the compounds. Because of the high load of co-extracted matter, matrix effects in HPLC-MS/MS were investigated using matrix effect profiles. Interfering compounds suppressed 50% of the phenazone signal in sewage sludge and 70% in biochar, for example. The quantification approaches external calibration, internal standard analysis, and standard addition were compared considering recovery rates, standard deviations, and measurement uncertainties. The external analysis resulted in decreased or enhanced recovery rates. Spiking before LC-MS/MS compensated instrumental matrix effects. Still, recovery rates remained below 70% for most compounds because this approach neglects sample losses during the extraction. Internal standards compensated for the matrix effects sufficiently for up to five compounds. The standard addition over the whole procedure proved to compensate for the matrix effects for 11 compounds and achieved recovery rates between 85 and 125%. Additionally, results showed good reproducibility and validity. Only sulfamethoxazole recovery rate remained below 70% in sewage sludge. Real sample analysis showed that three pharmaceuticals were detected in the biochar, while the corresponding sewage sludge source contained 8 of the investigated compounds. PMID:25098418

  16. A new approach for analyzing bird densities from variable circular-plot counts

    USGS Publications Warehouse

    Fancy, S.G.

    1997-01-01

    An approach for calculating bird densities from variable circular-plot counts is described. The approach differs from previous methods in that data from several surveys are pooled and detection distances are adjusted as if all distances were recorded by a single observer under a given set of field conditions. Adjustments for covariates that affect detection distances such as observer, weather, time of day, and vegetation type are made using coefficients calculated by multiple linear regression. The effective area surveyed under standard conditions is calculated from the pooled data set and then used to determine the effective area surveyed at each sampling station under the actual conditions when the station was sampled. The method was validated in two field studies where the density of birds could be determined by independent methods. Computer software for entering and analyzing data by this method is described.

  17. Excitation energies with linear response density matrix functional theory along the dissociation coordinate of an electron-pair bond in N-electron systems

    NASA Astrophysics Data System (ADS)

    van Meer, R.; 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 ωα and oscillator strengths fα 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 ωα(R) curves along the bond dissociation coordinate R for the molecules LiH, Li2, 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.

  18. Excitation energies with linear response density matrix functional theory along the dissociation coordinate of an electron-pair bond in N-electron systems

    SciTech Connect

    Meer, R. van; Gritsenko, O. V.; Baerends, E. J.

    2014-01-14

    Time dependent density matrix functional theory in its adiabatic linear response formulation delivers exact excitation energies ω{sub α} and oscillator strengths f{sub 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{sub α}(R) curves along the bond dissociation coordinate R for the molecules LiH, Li{sub 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.

  19. Properties of the single-site reduced density matrix in the Bose-Bose resonance model in the ground state and in quantum quenches

    NASA Astrophysics Data System (ADS)

    Dorfner, F.; Heidrich-Meisner, F.

    2016-06-01

    We study properties of the single-site reduced density matrix in the Bose-Bose resonance model as a function of system parameters. This model describes a single-component Bose gas with a resonant coupling to a diatomic molecular state, here defined on a lattice. A main goal is to demonstrate that the eigenstates of the single-site reduced density matrix have structures that are characteristic for the various quantum phases of this system. Since the Hamiltonian conserves only the global particle number but not the number of bosons and molecules individually, these eigenstates, referred to as optimal modes, can be nontrivial linear combinations of bare eigenstates of the molecular and boson particle number. We numerically analyze the optimal modes and their weights, the latter giving the importance of the corresponding state, in the ground state of the Bose-Bose resonance model. We find that the single-site von Neumann entropy is sensitive to the location of the phase boundaries. We explain the structure of the optimal modes and their weight spectra using perturbation theory and via a comparison to results for the single-component Bose-Hubbard model. We further study the dynamical evolution of the optimal modes and of the single-site entanglement entropy in two quantum quenches that cross phase boundaries of the model and show that these quantities are thermal in the steady state. For our numerical calculations, we use the density-matrix renormalization group method for ground-state calculations and time evolution in a Krylov subspace for the quench dynamics as well as exact diagonalization.

  20. Excitation energies with linear response density matrix functional theory along the dissociation coordinate of an electron-pair bond in N-electron systems.

    PubMed

    van Meer, R; Gritsenko, O V; Baerends, E J

    2014-01-14

    Time dependent density matrix functional theory in its adiabatic linear response formulation delivers exact excitation energies ωα and oscillator strengths fα 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 ωα(R) curves along the bond dissociation coordinate R for the molecules LiH, Li2, 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. PMID:24437859

  1. All-electron time-dependent density functional theory with finite elements: time-propagation approach.

    PubMed

    Lehtovaara, Lauri; Havu, Ville; Puska, Martti

    2011-10-21

    We present an all-electron method for time-dependent density functional theory which employs hierarchical nonuniform finite-element bases and the time-propagation approach. The method is capable of treating linear and nonlinear response of valence and core electrons to an external field. We also introduce (i) a preconditioner for the propagation equation, (ii) a stable way to implement absorbing boundary conditions, and (iii) a new kind of absorbing boundary condition inspired by perfectly matched layers. PMID:22029294

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

    NASA Technical Reports Server (NTRS)

    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.

  3. X-ray absorption resonances near L2,3-edges from real-time propagation of the Dirac-Kohn-Sham density matrix.

    PubMed

    Kadek, Marius; Konecny, Lukas; Gao, Bin; Repisky, Michal; Ruud, Kenneth

    2015-09-21

    The solution of the Liouville-von Neumann equation in the relativistic Dirac-Kohn-Sham density matrix formalism is presented and used to calculate X-ray absorption cross sections. Both dynamical relaxation effects and spin-orbit corrections are included, as demonstrated by calculations of the X-ray absorption of SF6 near the sulfur L2,3-edges. We also propose an analysis facilitating the interpretation of spectral transitions from real-time simulations, and a selective perturbation that eliminates nonphysical excitations that are artifacts of the finite basis representation. PMID:26268195

  4. A Transfer Learning Approach for Applying Matrix Factorization to Small ITS Datasets

    ERIC Educational Resources Information Center

    Voß, Lydia; Schatten, Carlotta; Mazziotti, Claudia; Schmidt-Thieme, Lars

    2015-01-01

    Machine Learning methods for Performance Prediction in Intelligent Tutoring Systems (ITS) have proven their efficacy; specific methods, e.g. Matrix Factorization (MF), however suffer from the lack of available information about new tasks or new students. In this paper we show how this problem could be solved by applying Transfer Learning (TL),…

  5. Information Architecture for the Web: The IA Matrix Approach to Designing Children's Portals.

    ERIC Educational Resources Information Center

    Large, Andrew; Beheshti, Jamshid; Cole, Charles

    2002-01-01

    Presents a matrix that can serve as a tool for designing the information architecture of a Web portal in a logical and systematic manner. Highlights include interfaces; metaphors; navigation; interaction; information retrieval; and an example of a children's Web portal to provide access to museum information. (Author/LRW)

  6. Assessment of dispersion-corrected density functional approaches for extended systems

    NASA Astrophysics Data System (ADS)

    Al-Saidi, Wissam; Voora, Vamsee; Jordan, Ken

    2011-03-01

    Standard density functional (DFT) methods are known to fail in describing the long range van der Waals interactions, and currently, there is a great interest in incorporating dispersion corrections in density functionals. Recently, Tkatchenko and Scheffler introduced a new scheme where dispersion corrections are included by a summation of damped interatomic C6 / R6 terms. However, contrary to the DFT-D2 approach of Grimme, the C6 coefficients depend on the electron density through a Hirshfeld atom-in-a-molecule decomposition scheme. We have implemented the vdW-TS approach in VASP and applied it to the study of a series of prototype dispersion-dominated systems including layered materials, noble-gas solids and molecular crystals. Full optimization of all degrees of freedom is possible in our implementation because dispersion corrections are computed for the forces acting on the atoms, and also the stresses on the unitcell. Our results show that the vdW-TS method yield good structure, bulk moduli, and cohesive energies of weakly bonded systems in much better agreement with experiment than those obtained with standard DFT approaches.

  7. Dynamic impact response of high-density square honeycombs made of TRIP steel and TRIP matrix composite material

    NASA Astrophysics Data System (ADS)

    Ehinger, D.; Krüger, L.; Krause, S.; Martin, U.; Weigelt, C.; Aneziris, C. G.

    2012-08-01

    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.

  8. Accurate ab Initio Spin Densities

    PubMed Central

    2012-01-01

    We present an approach for the calculation of spin density distributions for molecules that require very large active spaces for a qualitatively correct description of their electronic structure. Our approach is based on the density-matrix renormalization group (DMRG) algorithm to calculate the spin density matrix elements as a basic quantity for the spatially resolved spin density distribution. The spin density matrix elements are directly determined from the second-quantized elementary operators optimized by the DMRG algorithm. As an analytic convergence criterion for the spin density distribution, we employ our recently developed sampling-reconstruction scheme [J. Chem. Phys.2011, 134, 224101] to build an accurate complete-active-space configuration-interaction (CASCI) wave function from the optimized matrix product states. The spin density matrix elements can then also be determined as an expectation value employing the reconstructed wave function expansion. Furthermore, the explicit reconstruction of a CASCI-type wave function provides insight into chemically interesting features of the molecule under study such as the distribution of α and β electrons in terms of Slater determinants, CI coefficients, and natural orbitals. The methodology is applied to an iron nitrosyl complex which we have identified as a challenging system for standard approaches [J. Chem. Theory Comput.2011, 7, 2740]. PMID:22707921

  9. Density Matrix Renormalization Group Study of a One Dimensional Three-Orbital Hubbard Model: The role of pair hopping and spin-flip interactions

    NASA Astrophysics Data System (ADS)

    Kaushal, Nitin; Liu, Guangkun; Bishop, Chris; Liang, Shuhua; Li, Shaozhi; Johnston, Steve; Dagotto, Elbio

    Using the Density Matrix Renormalization Group technique, we extensively study a three-orbital Hubbard model in one dimension without pair hopping and spin-flip Hund interactions. The phase diagram varying the electronic density n and Hubbard U is constructed and compared against previous results obtained using the full interaction Hamiltonian. Our results suggest that spin-flip and pair hopping terms are not crucially important to address the orbital-selective Mott phase. This analysis paves the way to study multiorbital Hubbard models using techniques such as the Constrained-Path Quantum Monte Carlo (CPQMC) and Determinant Quantum Monte Carlo (DQMC) methods since they perform better, reducing for instance the severity of the ``sign problem'', in the absence of pair hopping and spin flip terms in the interaction.

  10. Transfer matrix approach to the statistical mechanics of single polymer molecules

    NASA Astrophysics Data System (ADS)

    Livadaru, Lucian

    In this work, we demonstrate, implement and critically assess the capabilities and the limitations of the Transfer Matrix (TM) method to the statistical mechanics of single polymer molecules within their classical models. We first show how the TM can be employed with the help of computers, to provide highly accurate results for the configurational statistics of polymers in theta-conditions. We proceed gradually from simple to complex polymer models, analyzing their statistical properties as we vary the model parameters. In the order of their complexity, the polymer models approached in this work are: (i) the freely jointed chain (FJC); (ii) the freely rotating chain (FRC); (iii) the rotational isomeric state (RIS) model with and without energy parameters; (iv) the continuous rotational potential model (for n-alkanes); (v) an interacting chain model (ICM) with virtual bonds for poly(ethylene glycol)(PEG). The Statistical Mechanics of polymer chains is carried out in both the Helmholtz and Gibbs ensembles, depending on the quantities of interest. In the Helmholtz ensemble the polymer's Green function is generally a function of both the spatial coordinates and orientations of chain bonds. In the Gibbs ensemble its arguments are the bond orientations with respect to an applied external force. This renders the latter ensemble more feasible for an accurate study of the mechanical properties of the mentioned models. We adapt the TM method to study statistical and thermodynamical properties of various models, including: chain end distribution functions, characteristic ratios, mean square radius of gyration, Kuhn length, static structure factor, pair correlation function, force-extension curves, Helmholtz and Gibbs free energies. For all cases, the TM calculations yielded accurate results for all these quantities. Wherever possible, we compared our findings to other results, theoretical or experimental in literature. A great deal of effort was focused on precise

  11. An Approach to Calculate Mineralś Bulk Moduli KS from Chemical Composition and Density ρ

    NASA Astrophysics Data System (ADS)

    Breuer, S.; Schilling, F. R.; Mueller, B.; Drüppel, K.

    2015-12-01

    The elastic properties of minerals are fundamental parameters for technical and geotechnical applications and an important research topic towards a better understanding of the Eart&hacute;s interior. Published elastic properties, chemical composition, and density data of 86 minerals (total of 258 data including properties of minerals at various p, T conditions) were collected into a database. It was used to test different hypotheses about relationships between these properties (e.g. water content in minerals and their Poisson's ratio). Furthermore, a scheme to model the average elastic properties, i.e. the bulk modulus KS, based on mineral density and composition was developed. Birc&hacute;s law, a linearity between density ρ and wave velocity (e.g. vp.), is frequently used in seismic and seismology to derive density of the Eart&hacute;s interior from seismic velocities. Applying the compiled mineral data contradicts the use of a simple velocity-density relation (e.g. Gardneŕs relation, 1974). The presented model-approach to estimate the mineralś bulk moduli Ks (as Voigt-Reuss-Hill average) is based on the idea of pressure-temperature (p-T) dependent ionś bulk moduli. Using a multi-exponential regression to ascertain the ionś bulk moduli and by applying an exponential scaling with density ρ, their bulk moduli could be modelled. As a result, > 88 % of the 258 bulk moduli data are predicted with an uncertainty of < 20 % compared to published values. Compared to other models (e.g. Anderson et al. 1970 and Anderson & Nafe 1965), the here presented approach to model the bulk moduli only requires the density ρ and chemical composition of the mineral and is not limited to a specific group of minerals, composition, or structure. In addition to this, by using the pressure and temperature dependent density ρ(p, T), it is possible to predict bulk moduli for varying p-T conditions. References:Gardner, G.H.F, Gardner, L.W. and Gregory, A.R. (1974). Geophysics, 39, No. 6

  12. An Approach to Calculate Mineralś Bulk Moduli KS from Chemical Composition and Density ρ

    NASA Astrophysics Data System (ADS)

    Breuer, S.; Schilling, F. R.; Mueller, B.; Drüppel, K.

    2015-12-01

    The elastic properties of minerals are fundamental parameters for technical and geotechnical applications and an important research topic towards a better understanding of the Earth's interior. Published elastic properties, chemical composition, and density data of 86 minerals (total of 258 data including properties of minerals at various p, T conditions) were collected into a database. It was used to test different hypotheses about relationships between these properties (e.g. water content in minerals and their Poisson's ratio). Furthermore, a scheme to model the average elastic properties, i.e. the bulk modulus KS, based on mineral density and composition was developed. Birch's law, a linearity between density ρ and wave velocity (e.g. vp.), is frequently used in seismic and seismology to derive density of the Earth's interior from seismic velocities. Applying the compiled mineral data contradicts the use of a simple velocity-density relation (e.g. Gardneŕs relation, 1974). The presented model-approach to estimate the mineralś bulk moduli Ks (as Voigt-Reuss-Hill average) is based on the idea of pressure-temperature (p-T) dependent ionś bulk moduli. Using a multi-exponential regression to ascertain the ionś bulk moduli and by applying an exponential scaling with density ρ, their bulk moduli could be modelled. As a result, > 88 % of the 258 bulk moduli data are predicted with an uncertainty of < 20 % compared to published values. Compared to other models (e.g. Anderson et al. 1970 and Anderson & Nafe 1965), the here presented approach to model the bulk moduli only requires the density ρ and chemical composition of the mineral and is not limited to a specific group of minerals, composition, or structure. In addition to this, by using the pressure and temperature dependent density ρ(p, T), it is possible to predict bulk moduli for varying p-T conditions. References:Gardner, G.H.F, Gardner, L.W. and Gregory, A.R. (1974). Geophysics, 39, No. 6, 770

  13. A new approach to the solution of large, full matrix equations: A two-dimensional potential flow feasibility study

    NASA Technical Reports Server (NTRS)

    James, R. M.; Clark, R. W.

    1979-01-01

    An approach to the solution of matrix problems resulting from integral equations of mathematical physics is presented. Based on the inherent smoothness in such equations, the problem is reformulated using a set of orthogonal basis vectors, leading to an equivalent coefficient problem which can be of lower order without significantly impairing the accuracy of the solution. This approach was evaluated using a two-dimensional Neumann problem describing the inviscid, incompressible flow over an airfoil. Two different kinds of mode functions were investigated, namely eigenfunction series and Fourier series. The method using Fourier series was found preferable. It uses all of the coefficients from a Fast Fourier Transform algorithm in an approximate method which exploits the known structure of the transformed coefficient matrix and very promising results for the flow over a realistic airfoil are obtained. On the basis of the results presented here, an order of magnitude reduction in this computer time can be expected for such problems as compared with the time for a direct matrix solution.

  14. Hybrid elastin-like polypeptide-polyethylene glycol (ELP-PEG) hydrogels with improved transparency and independent control of matrix mechanics and cell ligand density.

    PubMed

    Wang, Huiyuan; Cai, Lei; Paul, Alexandra; Enejder, Annika; Heilshorn, Sarah C

    2014-09-01

    Hydrogels have been developed as extracellular matrix (ECM) mimics both for therapeutic applications and basic biological studies. In particular, elastin-like polypeptide (ELP) hydrogels, which can be tuned to mimic several biochemical and physical characteristics of native ECM, have been constructed to encapsulate various types of cells to create in vitro mimics of in vivo tissues. However, ELP hydrogels become opaque at body temperature because of ELP's lower critical solution temperature behavior. This opacity obstructs light-based observation of the morphology and behavior of encapsulated cells. In order to improve the transparency of ELP hydrogels for better imaging, we have designed a hybrid ELP-polyethylene glycol (PEG) hydrogel system that rapidly cross-links with tris(hydroxymethyl) phosphine (THP) in aqueous solution via Mannich-type condensation. As expected, addition of the hydrophilic PEG component significantly improves the light transmittance. Coherent anti-Stokes Raman scattering (CARS) microscopy reveals that the hybrid ELP-PEG hydrogels have smaller hydrophobic ELP aggregates at 37 °C. Importantly, this hydrogel platform enables independent tuning of adhesion ligand density and matrix stiffness, which is desirable for studies of cell-matrix interactions. Human fibroblasts encapsulated in these hydrogels show high viability (>98%) after 7 days of culture. High-resolution confocal microscopy of encapsulated fibroblasts reveals that the cells adopt a more spread morphology in response to higher RGD ligand concentrations and softer gel mechanics. PMID:25111283

  15. Hybrid Elastin-like Polypeptide–Polyethylene Glycol (ELP-PEG) Hydrogels with Improved Transparency and Independent Control of Matrix Mechanics and Cell Ligand Density

    PubMed Central

    2015-01-01

    Hydrogels have been developed as extracellular matrix (ECM) mimics both for therapeutic applications and basic biological studies. In particular, elastin-like polypeptide (ELP) hydrogels, which can be tuned to mimic several biochemical and physical characteristics of native ECM, have been constructed to encapsulate various types of cells to create in vitro mimics of in vivo tissues. However, ELP hydrogels become opaque at body temperature because of ELP’s lower critical solution temperature behavior. This opacity obstructs light-based observation of the morphology and behavior of encapsulated cells. In order to improve the transparency of ELP hydrogels for better imaging, we have designed a hybrid ELP-polyethylene glycol (PEG) hydrogel system that rapidly cross-links with tris(hydroxymethyl) phosphine (THP) in aqueous solution via Mannich-type condensation. As expected, addition of the hydrophilic PEG component significantly improves the light transmittance. Coherent anti-Stokes Raman scattering (CARS) microscopy reveals that the hybrid ELP-PEG hydrogels have smaller hydrophobic ELP aggregates at 37 °C. Importantly, this hydrogel platform enables independent tuning of adhesion ligand density and matrix stiffness, which is desirable for studies of cell–matrix interactions. Human fibroblasts encapsulated in these hydrogels show high viability (>98%) after 7 days of culture. High-resolution confocal microscopy of encapsulated fibroblasts reveals that the cells adopt a more spread morphology in response to higher RGD ligand concentrations and softer gel mechanics. PMID:25111283

  16. Quantum-statistical T-matrix approach to line broadening of hydrogen in dense plasmas

    SciTech Connect

    Lorenzen, Sonja; Wierling, August; Roepke, Gerd; Reinholz, Heidi; Zammit, Mark C.; Fursa, Dmitry V.; Bray, Igor

    2010-10-29

    The electronic self-energy {Sigma}{sup e} is an important input in a quantum-statistical theory for spectral line profile calculations. It describes the influence of plasma electrons on bound state properties. In dense plasmas, the effect of strong, i.e. close, electron-emitter collisions can be considered by three-particle T-matrix diagrams. These digrams are approximated with the help of an effective two-particle T-matrix, which is obtained from convergent close-coupling calculations with Debye screening. A comparison with other theories is carried out for the 2p level of hydrogen at k{sub B}T = 1 eV and n{sub e} = 2{center_dot}10{sup 23} m{sup -3}, and results are given for n{sub e} = 1{center_dot}10{sup 25} m{sup -3}.

  17. Dynamic SPECT reconstruction from few projections: a sparsity enforced matrix factorization approach

    NASA Astrophysics Data System (ADS)

    Ding, Qiaoqiao; Zan, Yunlong; Huang, Qiu; Zhang, Xiaoqun

    2015-02-01

    The reconstruction of dynamic images from few projection data is a challenging problem, especially when noise is present and when the dynamic images are vary fast. In this paper, we propose a variational model, sparsity enforced matrix factorization (SEMF), based on low rank matrix factorization of unknown images and enforced sparsity constraints for representing both coefficients and bases. The proposed model is solved via an alternating iterative scheme for which each subproblem is convex and involves the efficient alternating direction method of multipliers (ADMM). The convergence of the overall alternating scheme for the nonconvex problem relies upon the Kurdyka-Łojasiewicz property, recently studied by Attouch et al (2010 Math. Oper. Res. 35 438) and Attouch et al (2013 Math. Program. 137 91). Finally our proof-of-concept simulation on 2D dynamic images shows the advantage of the proposed method compared to conventional methods.

  18. Random matrix approach to group correlations in development country financial market

    NASA Astrophysics Data System (ADS)

    Qohar, Ulin Nuha Abdul; Lim, Kyuseong; Kim, Soo Yong; Liong, The Houw; Purqon, Acep

    2015-12-01

    Financial market is a borderless economic activity, everyone in this world has the right to participate in stock transactions. The movement of stocks is interesting to be discussed in various sciences, ranging from economists to mathe-maticians try to explain and predict the stock movement. Econophysics, as a discipline that studies the economic behavior using one of the methods in particle physics to explain stock movement. Stocks tend to be unpredictable probabilistic regarded as a probabilistic particle. Random Matrix Theory is one method used to analyze probabilistic particle is used to analyze the characteristics of the movement in the stock collection of developing country stock market shares of the correlation matrix. To obtain the characteristics of the developing country stock market and use characteristics of stock markets of developed countries as a parameter for comparison. The result shows market wide effect is not happened in Philipine market and weak in Indonesia market. Contrary, developed country (US) has strong market wide effect.

  19. Matrix metalloproteinase inhibition after myocardial infarction: a new approach to prevent heart failure?

    PubMed

    Creemers, E E; Cleutjens, J P; Smits, J F; Daemen, M J

    2001-08-01

    Increased activity of matrix metalloproteinases (MMPs) has been implicated in numerous disease processes, including tumor growth and metastasis, arthritis, and periodontal disease. It is now becoming increasingly clear that extracellular matrix degradation by MMPs is also involved in the pathogenesis of cardiovascular disease, including atherosclerosis, restenosis, dilated cardiomyopathy, and myocardial infarction. Administration of synthetic MMP inhibitors in experimental animal models of these cardiovascular diseases significantly inhibits the progression of, respectively, atherosclerotic lesion formation, neointima formation, left ventricular remodeling, pump dysfunction, and infarct healing. This review focuses on the role of MMPs in cardiovascular disease, in particular myocardial infarction and the subsequent progression to heart failure. MMPs, which are present in the myocardium and capable of degrading all the matrix components of the heart, are the driving force behind myocardial matrix remodeling. The recent finding that acute pharmacological inhibition of MMPs or deficiency in MMP-9 attenuates left ventricular dilatation in the infarcted mouse heart led to the proposal that MMP inhibitors could be used as a potential therapy for patients at risk for the development of heart failure after myocardial infarction. Although these promising results encourage the design of clinical trials with MMP inhibitors, there are still several unresolved issues. This review describes the biology of MMPs and discusses new insights into the role of MMPs in several cardiovascular diseases. Attention will be paid to the central role of the plasminogen system as an important activator of MMPs in the remodeling process after myocardial infarction. Finally, we speculate on the use of MMP inhibitors as potential therapy for heart failure. PMID:11485970

  20. Cumulant Approximated Second-Order Perturbation Theory Based on the Density Matrix Renormalization Group for Transition Metal Complexes: A Benchmark Study.

    PubMed

    Phung, Quan Manh; Wouters, Sebastian; Pierloot, Kristine

    2016-09-13

    The complete active space second order perturbation theory (CASPT2) can be extended to larger active spaces by using the density matrix renormalization group (DMRG) as solver. Two variants are commonly used: the costly DMRG-CASPT2 with exact 4-particle reduced density matrix (4-RDM) and the cheaper DMRG-cu(4)-CASPT2 in which the 4-cumulant is discarded. To assess the accuracy and limitations of the latter variant DMRG-cu(4)-CASPT2 we study the spin state energetics of iron porphyrin Fe(P) and its model compound FeL2, a model for the active center of NiFe hydrogenase, and manganese-oxo porphyrin MnO(P)(+); a series of excited states of chromium hexacarbonyl Cr(CO)6; and the interconversion of two Cu2O2(2+) isomers. Our results clearly show that PT2 on top of DMRG is essential in order to obtain quantitative results for transition metal complexes. Good results were obtained with DMRG-cu(4)-CASPT2 as compared to full CASPT2 and DMRG-CASPT2 in calculations with small- and medium-sized active spaces. In calculations with large-sized active spaces (∼30 active orbitals), the performance of DMRG-cu(4)-CASPT2 is less impressive due to the errors originating from both the finite number of renormalized states m and the 4-RDM approximation. PMID:27547847

  1. Exploring Eddy-Covariance Measurements Using a Spatial Approach: The Eddy Matrix

    NASA Astrophysics Data System (ADS)

    Engelmann, Christian; Bernhofer, Christian

    2016-04-01

    Taylor's frozen turbulence hypothesis states that "standard" eddy-covariance measurements of fluxes at a fixed location can replace a spatial ensemble of instantaneous values at multiple locations. For testing this hypothesis, a unique turbulence measurement set-up was used for two measurement campaigns over desert (Namibia) and grassland (Germany) in 2012. This "Eddy Matrix" combined nine ultrasonic anemometer-thermometers and 17 thermocouples in a 10 m × 10 m regular grid with 2.5-m grid distance. The instantaneous buoyancy flux derived from the spatial eddy covariance of the Eddy Matrix was highly variable in time (from -0.3 to 1 m K s^{-1} ). However, the 10-min average reflected 83 % of the reference eddy-covariance flux with a good correlation. By introducing a combined eddy-covariance method (the spatial eddy covariance plus the additional flux of the temporal eddy covariance of the spatial mean values), the mean flux increases by 9 % relative to the eddy-covariance reference. Considering the typical underestimation of fluxes by the standard eddy-covariance method, this is seen as an improvement. Within the limits of the Eddy Matrix, Taylor's hypothesis is supported by the results.

  2. Correlated R-matrix theory of electron scattering: A coupled-cluster approach

    NASA Astrophysics Data System (ADS)

    Sur, Chiranjib; Pradhan, Anil; Sadayappan, P.

    2007-06-01

    Study of electron scattering from heavy atoms/ions not only demands high speed computing machines but also improved theoretical descriptions of the relativistic and correlation effects for the target atoms/ions as well. We will give an outline of the coupled-cluster R-matrix (CCRM) theory to incorporate the effect of electron correlation through coupled-cluster theory (CCT), the size extensive and one of the most accurate many body theories which is equivalant to an all-order many-body perturbation theory (MBPT). General theoretical formulation of CCRM and the computational implementation using the high level Mathematica style language compiler known as Tensor Contraction Engine (TCE) will be presented. Electronic structure calculations using CCT involve large collections of tensor contractions (generalized matrix multiplications). TCE searches for an optimal implementation of these tensor contraction expressions and generates high performance FORTRAN code for CCT. We will also comment on the interfacing of TCE generated code with the Breit-Pauli R-matrix code to make a next generation CCRM software package. This theoretical formulation and the new sets of codes can be used to study electron scattering / photoionization in heavy atomic systems where relativistic and electron correlation effects are very important.

  3. Spatial Wavelet Approach to Local Matrix Crack Detection in Composite Beams with Ply Level Material Uncertainty

    NASA Astrophysics Data System (ADS)

    Sarangapani, G.; Ganguli, Ranjan; Murthy, C. R. L.

    2013-08-01

    Wavelet coefficients based on spatial wavelets are used as damage indicators to identify the damage location as well as the size of the damage in a laminated composite beam with localized matrix cracks. A finite element model of the composite beam is used in conjunction with a matrix crack based damage model to simulate the damaged composite beam structure. The modes of vibration of the beam are analyzed using the wavelet transform in order to identify the location and the extent of the damage by sensing the local perturbations at the damage locations. The location of the damage is identified by a sudden change in spatial distribution of wavelet coefficients. Monte Carlo Simulations (MCS) are used to investigate the effect of ply level uncertainty in composite material properties such as ply longitudinal stiffness, transverse stiffness, shear modulus and Poisson's ratio on damage detection parameter, wavelet coefficient. In this study, numerical simulations are done for single and multiple damage cases. It is observed that spatial wavelets can be used as a reliable damage detection tool for composite beams with localized matrix cracks which can result from low velocity impact damage.

  4. Ionic Asymmetry and Solvent Excluded Volume Effects on Spherical Electric Double Layers: A Density Functional Approach

    SciTech Connect

    Medasani, Bharat; Ovanesyan, Zaven; Thomas, Dennis G.; Sushko, Maria L.; Marucho, Marcelo

    2014-05-29

    In this article we present a classical density functional theory for electrical double layers of spherical macroions that extends the capabilities of conventional approaches by accounting for electrostatic ion correlations, size asymmetry and excluded volume effects. The approach is based on a recent approximation introduced by Hansen-Goos and Roth for the hard sphere excess free energy of inhomogeneous fluids (J. Chem. Phys. 124, 154506). It accounts for the proper and efficient description of the effects of ionic asymmetry and solvent excluded volume, especially at high ion concentrations and size asymmetry ratios including those observed in experimental studies. Additionally, we utilize a leading functional Taylor expansion approximation of the ion density profiles. In addition, we use the Mean Spherical Approximation for multi-component charged hard sphere fluids to account for the electrostatic ion correlation effects. These approximations are implemented in our theoretical formulation into a suitable decomposition of the excess free energy which plays a key role in capturing the complex interplay between charge correlations and excluded volume effects. We perform Monte Carlo simulations in various scenarios to validate the proposed approach, obtaining a good compromise between accuracy and computational cost. We use the proposed computational approach to study the effects of ion size, ion size asymmetry and solvent excluded volume on the ion profiles, integrated charge, mean electrostatic potential, and ionic coordination number around spherical macroions in various electrolyte mixtures. Our results show that both solvent hard sphere diameter and density play a dominant role in the distribution of ions around spherical macroions, mainly for experimental water molarity and size values where the counterion distribution is characterized by a tight binding to the macroion, similar to that predicted by the Stern model.

  5. Ionic asymmetry and solvent excluded volume effects on spherical electric double layers: A density functional approach

    PubMed Central

    Medasani, Bharat; Ovanesyan, Zaven; Thomas, Dennis G.; Sushko, Maria L.; Marucho, Marcelo

    2014-01-01

    In this article, we present a classical density functional theory for electrical double layers of spherical macroions that extends the capabilities of conventional approaches by accounting for electrostatic ion correlations, size asymmetry, and excluded volume effects. The approach is based on a recent approximation introduced by Hansen-Goos and Roth for the hard sphere excess free energy of inhomogeneous fluids [J. Chem. Phys. 124, 154506 (2006); Hansen-Goos and Roth, J. Phys.: Condens. Matter 18, 8413 (2006)]. It accounts for the proper and efficient description of the effects of ionic asymmetry and solvent excluded volume, especially at high ion concentrations and size asymmetry ratios including those observed in experimental studies. Additionally, we utilize a leading functional Taylor expansion approximation of the ion density profiles. In addition, we use the mean spherical approximation for multi-component charged hard sphere fluids to account for the electrostatic ion correlation effects. These approximations are implemented in our theoretical formulation into a suitable decomposition of the excess free energy which plays a key role in capturing the complex interplay between charge correlations and excluded volume effects. We perform Monte Carlo simulations in various scenarios to validate the proposed approach, obtaining a good compromise between accuracy and computational cost. We use the proposed computational approach to study the effects of ion size, ion size asymmetry, and solvent excluded volume on the ion profiles, integrated charge, mean electrostatic potential, and ionic coordination number around spherical macroions in various electrolyte mixtures. Our results show that both solvent hard sphere diameter and density play a dominant role in the distribution of ions around spherical macroions, mainly for experimental water molarity and size values where the counterion distribution is characterized by a tight binding to the macroion, similar to that

  6. Size dependence of yield strength simulated by a dislocation-density function dynamics approach

    NASA Astrophysics Data System (ADS)

    Leung, P. S. S.; Leung, H. S.; Cheng, B.; Ngan, A. H. W.

    2015-04-01

    The size dependence of the strength of nano- and micron-sized crystals is studied using a new simulation approach in which the dynamics of the density functions of dislocations are modeled. Since any quantity of dislocations can be represented by a density, this approach can handle large systems containing large quantities of dislocations, which may handicap discrete dislocation dynamics schemes due to the excessive computation time involved. For this reason, pillar sizes spanning a large range, from the sub-micron to micron regimes, can be simulated. The simulation results reveal the power-law relationship between strength and specimen size up to a certain size, beyond which the strength varies much more slowly with size. For specimens smaller than ∼4000b, their strength is found to be controlled by the dislocation depletion condition, in which the total dislocation density remains almost constant throughout the loading process. In specimens larger than ∼4000b, the initial dislocation distribution is of critical importance since the presence of dislocation entanglements is found to obstruct deformation in the neighboring regions within a distance of ∼2000b. This length scale suggests that the effects of dense dislocation clusters are greater in intermediate-sized specimens (e.g. 4000b and 8000b) than in larger specimens (e.g. 16 000b), according to the weakest-link concept.

  7. Chromium liquid waste inertization in an inorganic alkali activated matrix: leaching and NMR multinuclear approach.

    PubMed

    Ponzoni, Chiara; Lancellotti, Isabella; Barbieri, Luisa; Spinella, Alberto; Saladino, Maria Luisa; Martino, Delia Chillura; Caponetti, Eugenio; Armetta, Francesco; Leonelli, Cristina

    2015-04-01

    A class of inorganic binders, also known as geopolymers, can be obtained by alkali activation of aluminosilicate powders at room temperature. The process is affected by many parameters (curing time, curing temperature, relative humidity etc.) and leads to a resistant matrix usable for inertization of hazardous waste. In this study an industrial liquid waste containing a high amount of chromium (≈ 2.3 wt%) in the form of metalorganic salts is inertized into a metakaolin based geopolymer matrix. One of the innovative aspects is the exploitation of the water contained in the waste for the geopolymerization process. This avoided any drying treatment, a common step in the management of liquid hazardous waste. The evolution of the process--from the precursor dissolution to the final geopolymer matrix hardening--of different geopolymers containing a waste amount ranging from 3 to 20%wt and their capability to inertize chromium cations were studied by: i) the leaching tests, according to the EN 12,457 regulation, at different curing times (15, 28, 90 and 540 days) monitoring releases of chromium ions (Cr(III) and Cr(VI)) and the cations constituting the aluminosilicate matrix (Na, Si, Al); ii) the humidity variation for different curing times (15 and 540 days); iii) SEM characterization at different curing times (28 and 540 days); iv) the trend of the solution conductivity and pH during the leaching test; v) the characterization of the short-range ordering in terms of TOT bonds (where T is Al or Si) by (29)Si and (27)Al solid state magic-angle spinning nuclear magnetic resonance (ss MAS NMR) for geopolymers containing high amounts of waste (10-20%wt). The results show the formation of a stable matrix after only 15 days independently on the waste amount introduced; the longer curing times increase the matrices stabilities and their ability to immobilize chromium cations. The maximum amount of waste that can be inertized is around 10 wt% after a curing time of 28 days

  8. A hybrid approach to crowd density estimation using statistical leaning and texture classification

    NASA Astrophysics Data System (ADS)

    Li, Yin; Zhou, Bowen

    2013-12-01

    Crowd density estimation is a hot topic in computer vision community. Established algorithms for crowd density estimation mainly focus on moving crowds, employing background modeling to obtain crowd blobs. However, people's motion is not obvious in most occasions such as the waiting hall in the airport or the lobby in the railway station. Moreover, conventional algorithms for crowd density estimation cannot yield desirable results for all levels of crowding due to occlusion and clutter. We propose a hybrid method to address the aforementioned problems. First, statistical learning is introduced for background subtraction, which comprises a training phase and a test phase. The crowd images are grided into small blocks which denote foreground or background. Then HOG features are extracted and are fed into a binary SVM for each block. Hence, crowd blobs can be obtained by the classification results of the trained classifier. Second, the crowd images are treated as texture images. Therefore, the estimation problem can be formulated as texture classification. The density level can be derived according to the classification results. We validate the proposed algorithm on some real scenarios where the crowd motion is not so obvious. Experimental results demonstrate that our approach can obtain the foreground crowd blobs accurately and work well for different levels of crowding.

  9. Time-dependent treatment of scattering - Integral equation approaches using the time-dependent amplitude density

    NASA Technical Reports Server (NTRS)

    Hoffman, David K.; Sharafeddin, Omar; Judson, Richard S.; Kouri, Donald J.

    1990-01-01

    The time-dependent form of the Lippmann-Schwinger integral equation is used as the basis of several new wave packet propagation schemes. These can be formulated in terms of either the time-dependent wave function or a time-dependent amplitude density. The latter is nonzero only in the region of configuratiaon space for which the potential is nonzero, thereby in principle obviating the necessity of large grids or the use of complex absorbing potentials when resonances cause long collision times (leading, consequently, to long propagation times). Transition amplitudes are obtained in terms of Fourier transforms of the amplitude density from the time to the energy domain. The approach is illustrated by an application to a standard potential scattering model problem where, as in previous studies, the action of the kinetic energy operator is evaluated by fast Fourier transform (FFT) techniques.

  10. Innovative User Defined Density Profile Approach To FSW Of Aluminium Foam

    SciTech Connect

    Contorno, Dorotea; Fratini, Livan; Filice, Luigino; Gagliardi, Francesco; Umbrello, Domenico; Shivpuri, Rajiv

    2007-04-07

    Metallic foams are one of the most exciting materials in the world of mechanical industry due to their reduced mass and the good mechanical, thermal and acoustic characteristics. Consequently, their application, is increasing day by day even with the important drawbacks that reduce their suitability and diffusion such as high manufacturing cost and difficulty in processing. An innovative approach is outlined in this paper that enables the production of complex shapes taking advantage of deformation processing and friction stir welding (FSW). The aim is to create customized tailored manufactured parts. The cellular construction of foams makes this approach rather challenging as the cell walls are extremely thin and deform unpredictably especially in the presence of rotating and moving hard tool. In this paper, an integrated approach to overcome some of the above challenges is proposed. The initial density is modified by using simple deformation processes, in order to obtained the desired 'crushed density', customized for the intended application. Then, the panels are joined to specially designed solid blocks by using FSW process with a proper set-up. Finally, the obtained specimens are evaluated for mechanical performance and the quality of the joint.

  11. Study of Density and Structure of Oxygen Isotopes with the Cluster-Orbital Shell Model Approach

    NASA Astrophysics Data System (ADS)

    Masui, Hiroshi; Kato, Kiyoshi; Ikeda, Kiyomi

    2009-10-01

    We study structure of oxygen isotopes through the analysis of the density and the s-wave contribution. From experiments, the r.m.s.radius of oxygen isotopes has an abrupt increase at ^23O from the empirical A^1/3-low. However, as we have shown with the calculation by using our m-scheme cluster-orbital shell model (COSM) approach, such the abrupt increase can hardly be reproduced only by considering the valence nucleon degree of freedom. In our COSM approach, we construct the core-N Hamiltonian using a semi-microscopic approach by taking into account the Pauli principle for the nucleons in the core. As the nucleon-nucleon potential, we use Volkov No.2 potential. The parameters of the potential are adjusted so as to reproduce the ^16O+2n threshold. Using the potential model described above, however, we obtain the over bound nature as the number of valence nucleon increase. Hence, we perform calculations using slightly weaker potential strength for the valence neutrons so as to reproduce the drip-line at ^24O. In this study, we discuss the density distributions of the isotopes and the contributions of partial waves especially the s-wave.

  12. Asymptotic analysis of the density of states in random matrix models associated with a slowly decaying weight

    NASA Astrophysics Data System (ADS)

    Kuijlaars, A. B. J.

    2001-08-01

    The asymptotic behavior of polynomials that are orthogonal with respect to a slowly decaying weight is very different from the asymptotic behavior of polynomials that are orthogonal with respect to a Freud-type weight. While the latter has been extensively studied, much less is known about the former. Following an earlier investigation into the zero behavior, we study here the asymptotics of the density of states in a unitary ensemble of random matrices with a slowly decaying weight. This measure is also naturally connected with the orthogonal polynomials. It is shown that, after suitable rescaling, the weak limit is the same as the weak limit of the rescaled zeros.

  13. A holistic approach combining factor analysis, positive matrix factorization, and chemical mass balance applied to receptor modeling.

    PubMed

    Selvaraju, N; Pushpavanam, S; Anu, N

    2013-12-01

    Rapid urbanization and population growth resulted in severe deterioration of air quality in most of the major cities in India. Therefore, it is essential to ascertain the contribution of various sources of air pollution to enable us to determine effective control policies. The present work focuses on the holistic approach of combining factor analysis (FA), positive matrix factorization (PMF), and chemical mass balance (CMB) for receptor modeling in order to identify the sources and their contributions in air quality studies. Insight from the emission inventory was used to remove subjectivity in source identification. Each approach has its own limitations. Factor analysis can identify qualitatively a minimal set of important factors which can account for the variations in the measured data. This step uses information from emission inventory to qualitatively match source profiles with factor loadings. This signifies the identification of dominant sources through factors. PMF gives source profiles and source contributions from the entire receptor data matrix. The data from FA is applied for rank reduction in PMF. Whenever multiple solutions exist, emission inventory identifies source profiles uniquely, so that they have a physical relevance. CMB identifies the source contributions obtained from FA and PMF. The novel approach proposed here overcomes the limitations of the individual methods in a synergistic way. The adopted methodology is found valid for a synthetic data and also the data of field study. PMID:23832184

  14. A matrix lie group approach to statistical shape analysis of bones.

    PubMed

    Hefny, Mohamed S; Rudan, John F; Ellis, Randy E

    2014-01-01

    Statistical shape models using a principal-component analysis are inadequate for studying shapes that are in non-linear manifolds. Principal tangent components use a matrix Lie group that maps a non-linear manifold to a corresponding linear tangent space. Computations that are performed on the tangent space of the manifold use linear statistics to analyze non-linear shape spaces. The method was tested on bone surface from proximal femurs. Using only three components, the new model recovered 94% of the medical dataset, whereas a conventional method that used linear principal components needed 24 components to achieve the same reconstruction accuracy. PMID:24732500

  15. Topological edge states in two-gap unitary systems: a transfer matrix approach

    NASA Astrophysics Data System (ADS)

    Tauber, Clément; Delplace, Pierre

    2015-11-01

    We construct and investigate a family of two-band unitary systems living on a cylinder geometry and presenting localized edge states. Using the transfer matrix formalism, we solve and investigate in detail such states in the thermodynamic limit. Analytic considerations then suggest the construction of a family of Riemann surfaces associated to the band structure of the system. In this picture, the corresponding edge states naturally wind around non-contractile loops, defining a topological invariant associated to each gap of the system.

  16. Transfer matrix approach to the curve crossing problems of two exponential diabatic potentials

    NASA Astrophysics Data System (ADS)

    Diwaker; Chakraborty, Aniruddha

    2015-11-01

    In the present manuscript, we have presented a method of calculation of non-adiabatic transition probability using transfer matrix technique. As an example for the two-state curve crossing problem, we have considered two diabatic potentials (two exponential potentials in the present case) with opposite sign of slopes which crosses each other and there is a coupling between the two diabatic potentials. The coupling is chosen as a Gaussian coupling which is further expressed as a collection of Dirac Delta potentials and the transition probability from one diabatic potential to another is calculated.

  17. Teaching the Extracellular Matrix and Introducing Online Databases within a Multidisciplinary Course with i-Cell-MATRIX: A Student-Centered Approach

    ERIC Educational Resources Information Center

    Sousa, Joao Carlos; Costa, Manuel Joao; Palha, Joana Almeida

    2010-01-01

    The biochemistry and molecular biology of the extracellular matrix (ECM) is difficult to convey to students in a classroom setting in ways that capture their interest. The understanding of the matrix's roles in physiological and pathological conditions study will presumably be hampered by insufficient knowledge of its molecular structure.…

  18. An alternative approach for assessment of liquid chromatography-mass spectrometry matrix effects using auto-sampler programmed co-injection.

    PubMed

    Rogers, Caitlyn A; Stockham, Peter C; Nash, Christine M; Martin, Sheridan M; Kostakis, Chris; Lenehan, Claire E

    2016-03-01

    We report the use of auto-sampler programmable functions to co-inject analyte standard solution and matrix extract to assess ion enhancement and suppression (matrix effects) in LC-MS. This is effectively an automated post-extraction addition (APEA) procedure, emulating the manual post-extraction addition (PEA) approach widely adopted for assessment of matrix effects. To verify that APEA was comparable to the conventional PEA approach, matrix effects were determined using both methods for a selection of 31 illicit and pharmaceutical drugs in 10 different human urine extracts. Matrix effects measured using APEA were statistically indistinguishable from manual PEA methodology for 27 of the 31 drugs. Of the four drugs that showed significant differences using the two methods, three differed by less than 2 %, which is within the expected accuracy limits required for matrix effect determinations. The remaining analyte, trimeprazine, was found to degrade in the spiked PEA matrix extract, accounting for the difference between matrix effects measured by the PEA and APEA approaches. APEA enables a single matrix extract to be assessed at multiple analyte concentrations, resulting in a considerable reduction in sample preparation time. In addition, APEA can reduce the quantity of analyte-free sample matrix required for matrix effect assessment, which is an important consideration in certain analytical and bioanalytical fields. This work shows that APEA may be considered as an acceptable alternative to PEA for the assessment of matrix effects in LC-MS method validation and may be applicable to a variety of matrices such as environmental samples. PMID:26781099

  19. New approaches for the calibration of exchange-energy densities in local hybrid functionals.

    PubMed

    Maier, Toni M; Haasler, Matthias; Arbuznikov, Alexei V; Kaupp, Martin

    2016-08-21

    The ambiguity of exchange-energy densities is a fundamental challenge for the development of local hybrid functionals, or of other functionals based on a local mixing of exchange-energy densities. In this work, a systematic construction of semi-local calibration functions (CFs) for adjusting the exchange-energy densities in local hybrid functionals is provided, which directly links a given CF to an underlying semi-local exchange functional, as well as to the second-order gradient expansion of the exchange hole. Using successive steps of integration by parts allows the derivation of correction terms of increasing order, resulting in more and more complicated but also more flexible CFs. We derive explicit first- and second-order CFs (pig1 and pig2) based on B88 generalized-gradient approximation (GGA) exchange, and a first-order CF (tpig1) based on τ-dependent B98 meta-GGA exchange. We combine these CFs with different long-range damping functions and evaluate them for calibration of LDA, B88 GGA, and TPSS meta-GGA exchange-energy densities. Based on a minimization of unphysical nondynamical correlation contributions in three noble-gas dimer potential-energy curves, free parameters in the CFs are optimized, and performance of various approaches in the calibration of different exchange-energy densities is compared. Most notably, the second-order pig2 CF provides the largest flexibility with respect to the diffuseness of the damping function. This suggests that higher-order CFs based on the present integration-by-parts scheme may be particularly suitable for the flexible construction of local hybrid functionals. PMID:27080804

  20. Single-flap approach in combination with enamel matrix derivative in the treatment of periodontal intraosseous defects.

    PubMed

    Farina, Roberto; Simonelli, Anna; Minenna, Luigi; Rasperini, Giulio; Trombelli, Leonardo

    2014-01-01

    Twenty-four periodontal intraosseous defects were accessed with a buccal single-flap approach (SFA) and treated with enamel matrix derivative (EMD) or EMD + deproteinized bovine bone mineral (DBBM) according to the surgeon,s discretion. EMD with or without DBBM was clinically effective in the treatment of periodontal intraosseous defects accessed with a buccal SFA. The adjunctive use of DBBM in predominantly one-wall defects seemed to compensate for, at least in part, the unfavorable osseous characteristics in terms of the outcomes of the procedure. PMID:25006767

  1. Connection between wave transport through disordered 1D waveguides and energy density inside the sample: A maximum-entropy approach

    NASA Astrophysics Data System (ADS)

    Mello, Pier A.; Shi, Zhou; Genack, Azriel Z.

    2015-11-01

    We study the average energy - or particle - density of waves inside disordered 1D multiply-scattering media. We extend the transfer-matrix technique that was used in the past for the calculation of the intensity beyond the sample to study the intensity in the interior of the sample by considering the transfer matrices of the two segments that form the entire waveguide. The statistical properties of the two disordered segments are found using a maximum-entropy ansatz subject to appropriate constraints. The theoretical expressions are shown to be in excellent agreement with 1D transfer-matrix simulations.

  2. Applications of a Novel Clustering Approach Using Non-Negative Matrix Factorization to Environmental Research in Public Health

    PubMed Central

    Fogel, Paul; Gaston-Mathé, Yann; Hawkins, Douglas; Fogel, Fajwel; Luta, George; Young, S. Stanley

    2016-01-01

    Often data can be represented as a matrix, e.g., observations as rows and variables as columns, or as a doubly classified contingency table. Researchers may be interested in clustering the observations, the variables, or both. If the data is non-negative, then Non-negative Matrix Factorization (NMF) can be used to perform the clustering. By its nature, NMF-based clustering is focused on the large values. If the data is normalized by subtracting the row/column means, it becomes of mixed signs and the original NMF cannot be used. Our idea is to split and then concatenate the positive and negative parts of the matrix, after taking the absolute value of the negative elements. NMF applied to the concatenated data, which we call PosNegNMF, offers the advantages of the original NMF approach, while giving equal weight to large and small values. We use two public health datasets to illustrate the new method and compare it with alternative clustering methods, such as K-means and clustering methods based on the Singular Value Decomposition (SVD) or Principal Component Analysis (PCA). With the exception of situations where a reasonably accurate factorization can be achieved using the first SVD component, we recommend that the epidemiologists and environmental scientists use the new method to obtain clusters with improved quality and interpretability. PMID:27213413

  3. Applications of a Novel Clustering Approach Using Non-Negative Matrix Factorization to Environmental Research in Public Health.

    PubMed

    Fogel, Paul; Gaston-Mathé, Yann; Hawkins, Douglas; Fogel, Fajwel; Luta, George; Young, S Stanley

    2016-01-01

    Often data can be represented as a matrix, e.g., observations as rows and variables as columns, or as a doubly classified contingency table. Researchers may be interested in clustering the observations, the variables, or both. If the data is non-negative, then Non-negative Matrix Factorization (NMF) can be used to perform the clustering. By its nature, NMF-based clustering is focused on the large values. If the data is normalized by subtracting the row/column means, it becomes of mixed signs and the original NMF cannot be used. Our idea is to split and then concatenate the positive and negative parts of the matrix, after taking the absolute value of the negative elements. NMF applied to the concatenated data, which we call PosNegNMF, offers the advantages of the original NMF approach, while giving equal weight to large and small values. We use two public health datasets to illustrate the new method and compare it with alternative clustering methods, such as K-means and clustering methods based on the Singular Value Decomposition (SVD) or Principal Component Analysis (PCA). With the exception of situations where a reasonably accurate factorization can be achieved using the first SVD component, we recommend that the epidemiologists and environmental scientists use the new method to obtain clusters with improved quality and interpretability. PMID:27213413

  4. Neural network approach to quantum-chemistry data: Accurate prediction of density functional theory energies

    NASA Astrophysics Data System (ADS)

    Balabin, Roman M.; Lomakina, Ekaterina I.

    2009-08-01

    Artificial neural network (ANN) approach has been applied to estimate the density functional theory (DFT) energy with large basis set using lower-level energy values and molecular descriptors. A total of 208 different molecules were used for the ANN training, cross validation, and testing by applying BLYP, B3LYP, and BMK density functionals. Hartree-Fock results were reported for comparison. Furthermore, constitutional molecular descriptor (CD) and quantum-chemical molecular descriptor (QD) were used for building the calibration model. The neural network structure optimization, leading to four to five hidden neurons, was also carried out. The usage of several low-level energy values was found to greatly reduce the prediction error. An expected error, mean absolute deviation, for ANN approximation to DFT energies was 0.6±0.2 kcal mol-1. In addition, the comparison of the different density functionals with the basis sets and the comparison of multiple linear regression results were also provided. The CDs were found to overcome limitation of the QD. Furthermore, the effective ANN model for DFT/6-311G(3df,3pd) and DFT/6-311G(2df,2pd) energy estimation was developed, and the benchmark results were provided.

  5. Approach to kinetic energy density functionals: Nonlocal terms with the structure of the von Weizsaecker functional

    SciTech Connect

    Garcia-Aldea, David; Alvarellos, J. E.

    2008-02-15

    We propose a kinetic energy density functional scheme with nonlocal terms based on the von Weizsaecker functional, instead of the more traditional approach where the nonlocal terms have the structure of the Thomas-Fermi functional. The proposed functionals recover the exact kinetic energy and reproduce the linear response function of homogeneous electron systems. In order to assess their quality, we have tested the total kinetic energies as well as the kinetic energy density for atoms. The results show that these nonlocal functionals give as good results as the most sophisticated functionals in the literature. The proposed scheme for constructing the functionals means a step ahead in the field of fully nonlocal kinetic energy functionals, because they are capable of giving better local behavior than the semilocal functionals, yielding at the same time accurate results for total kinetic energies. Moreover, the functionals enjoy the possibility of being evaluated as a single integral in momentum space if an adequate reference density is defined, and then quasilinear scaling for the computational cost can be achieved.

  6. Transfer matrix approach for the Kerr and Faraday rotation in layered nanostructures.

    PubMed

    Széchenyi, Gábor; Vigh, Máté; Kormányos, Andor; Cserti, József

    2016-09-21

    To study the optical rotation of the polarization of light incident on multilayer systems consisting of atomically thin conductors and dielectric multilayers we present a general method based on transfer matrices. The transfer matrix of the atomically thin conducting layer is obtained using the Maxwell equations. We derive expressions for the Kerr (Faraday) rotation angle and for the ellipticity of the reflected (transmitted) light as a function of the incident angle and polarization of the light. The method is demonstrated by calculating the Kerr (Faraday) angle for bilayer graphene in the quantum anomalous Hall state placed on the top of dielectric multilayers. The optical conductivity of the bilayer graphene is calculated in the framework of a four-band model. PMID:27420800

  7. Biomaterials approaches to modeling macrophage-extracellular matrix interactions in the tumor microenvironment.

    PubMed

    Springer, Nora L; Fischbach, Claudia

    2016-08-01

    Tumors are characterized by aberrant extracellular matrix (ECM) remodeling and chronic inflammation. While advances in biomaterials and tissue engineering strategies have led to important new insights regarding the role of ECM composition, structure, and mechanical properties in cancer in general, the functional link between these parameters and macrophage phenotype is poorly understood. Nevertheless, increasing experimental evidence suggests that macrophage behavior is similarly controlled by physicochemical properties of the ECM and consequential changes in mechanosignaling. Here, we will summarize the current knowledge of macrophage biology and ECM-mediated differences in mechanotransduction and discuss future opportunities of biomaterials and tissue engineering platforms to interrogate the functional relationship between these parameters and their relevance to cancer. PMID:26921768

  8. An NDE approach for characterizing quality problems in polymer matrix composites

    NASA Technical Reports Server (NTRS)

    Roth, Don J.; Baaklini, George Y.; Sutter, James K.; Bodis, James R.; Leonhardt, Todd A.; Crane, Elizabeth A.

    1994-01-01

    Polymer matrix composite (PMC) materials are periodically identified appearing optically uniform but containing a higher than normal level of global nonuniformity as indicated from preliminary ultrasonic scanning. One such panel was thoroughly examined by nondestructive (NDE) and destructive methods to quantitatively characterize the nonuniformity. The NDE analysis of the panel was complicated by the fact that the panel was not uniformly thick. Mapping of ultrasonic velocity across a region of the panel in conjunction with an error analysis was necessary to (1) characterize properly the porosity gradient that was discovered during destructive analyses and (2) account for the thickness variation effects. Based on this study, a plan for future NDE characterization of PMC's is presented to the PMC community.

  9. Transfer matrix approach for the Kerr and Faraday rotation in layered nanostructures

    NASA Astrophysics Data System (ADS)

    Széchenyi, Gábor; Vigh, Máté; Kormányos, Andor; Cserti, József

    2016-09-01

    To study the optical rotation of the polarization of light incident on multilayer systems consisting of atomically thin conductors and dielectric multilayers we present a general method based on transfer matrices. The transfer matrix of the atomically thin conducting layer is obtained using the Maxwell equations. We derive expressions for the Kerr (Faraday) rotation angle and for the ellipticity of the reflected (transmitted) light as a function of the incident angle and polarization of the light. The method is demonstrated by calculating the Kerr (Faraday) angle for bilayer graphene in the quantum anomalous Hall state placed on the top of dielectric multilayers. The optical conductivity of the bilayer graphene is calculated in the framework of a four-band model.

  10. A micro to macro approach to polymer matrix composites damage modeling : final LDRD report.

    SciTech Connect

    English, Shawn Allen; Brown, Arthur A.; Briggs, Timothy M.

    2013-12-01

    Capabilities are developed, verified and validated to generate constitutive responses using material and geometric measurements with representative volume elements (RVE). The geometrically accurate RVEs are used for determining elastic properties and damage initiation and propagation analysis. Finite element modeling of the meso-structure over the distribution of characterizing measurements is automated and various boundary conditions are applied. Plain and harness weave composites are investigated. Continuum yarn damage, softening behavior and an elastic-plastic matrix are combined with known materials and geometries in order to estimate the macroscopic response as characterized by a set of orthotropic material parameters. Damage mechanics and coupling effects are investigated and macroscopic material models are demonstrated and discussed. Prediction of the elastic, damage, and failure behavior of woven composites will aid in macroscopic constitutive characterization for modeling and optimizing advanced composite systems.

  11. Intramolecular circuits connected to N electrodes using a scattering matrix approach

    NASA Astrophysics Data System (ADS)

    Ami, S.; Joachim, C.

    2002-04-01

    The scattering matrix technique is extended to describe the electronic transport characteristics of intramolecular circuits driven in a ballistic or a tunnel transport regime. The circuit is assumed to be connected by N electrodes. As a working example, the electronic properties of a T-node circuit are presented leading to the design of an OR logic gate working in a ballistic regime. In the tunnel regime, only the ``node'' Kirchhoff law of circuit remains valid at the nodes of an intramolecular tunnel circuit and the electronic characteristics of the branches composing the circuit are mutually independent. It results in a difficult design of a logic OR intramolecular gate of high performance and stability, pointing out the urge for new architectures to implement complex logic functions inside a single molecule.

  12. Fast Nonnegative Matrix Factorization Algorithms Using Projected Gradient Approaches for Large-Scale Problems

    PubMed Central

    Zdunek, Rafal; Cichocki, Andrzej

    2008-01-01

    Recently, a considerable growth of interest in projected gradient (PG) methods has been observed due to their high efficiency in solving large-scale convex minimization problems subject to linear constraints. Since the minimization problems underlying nonnegative matrix factorization (NMF) of large matrices well matches this class of minimization problems, we investigate and test some recent PG methods in the context of their applicability to NMF. In particular, the paper focuses on the following modified methods: projected Landweber, Barzilai-Borwein gradient projection, projected sequential subspace optimization (PSESOP), interior-point Newton (IPN), and sequential coordinate-wise. The proposed and implemented NMF PG algorithms are compared with respect to their performance in terms of signal-to-interference ratio (SIR) and elapsed time, using a simple benchmark of mixed partially dependent nonnegative signals. PMID:18628948

  13. The local projection in the density functional theory plus U approach: A critical assessment

    NASA Astrophysics Data System (ADS)

    Wang, Yue-Chao; Chen, Ze-Hua; Jiang, Hong

    2016-04-01

    Density-functional theory plus the Hubbard U correction (DFT + U) method is widely used in first-principles studies of strongly correlated systems, as it can give qualitatively (and sometimes, semi-quantitatively) correct description of energetic and structural properties of many strongly correlated systems with similar computational cost as local density approximation or generalized gradient approximation. On the other hand, the DFT + U approach is limited both theoretically and practically in several important aspects. In particular, the results of DFT + U often depend on the choice of local orbitals (the local projection) defining the subspace in which the Hubbard U correction is applied. In this work we have systematically investigated the issue of the local projection by considering typical transition metal oxides, β-MnO2 and MnO, and comparing the results obtained from different implementations of DFT + U. We found that the choice of the local projection has significant effects on the DFT + U results, which are more significant for systems with stronger covalent bonding (e.g., MnO2) than those with more ionic bonding (e.g., MnO). These findings can help to clarify some confusion arising from the practical use of DFT + U and may also provide insights for the development of new first-principles approaches beyond DFT + U.

  14. The local projection in the density functional theory plus U approach: A critical assessment.

    PubMed

    Wang, Yue-Chao; Chen, Ze-Hua; Jiang, Hong

    2016-04-14

    Density-functional theory plus the Hubbard U correction (DFT + U) method is widely used in first-principles studies of strongly correlated systems, as it can give qualitatively (and sometimes, semi-quantitatively) correct description of energetic and structural properties of many strongly correlated systems with similar computational cost as local density approximation or generalized gradient approximation. On the other hand, the DFT + U approach is limited both theoretically and practically in several important aspects. In particular, the results of DFT + U often depend on the choice of local orbitals (the local projection) defining the subspace in which the Hubbard U correction is applied. In this work we have systematically investigated the issue of the local projection by considering typical transition metal oxides, β-MnO2 and MnO, and comparing the results obtained from different implementations of DFT + U. We found that the choice of the local projection has significant effects on the DFT + U results, which are more significant for systems with stronger covalent bonding (e.g., MnO2) than those with more ionic bonding (e.g., MnO). These findings can help to clarify some confusion arising from the practical use of DFT + U and may also provide insights for the development of new first-principles approaches beyond DFT + U. PMID:27083707

  15. Recursive mass matrix factorization and inversion: An operator approach to open- and closed-chain multibody dynamics

    NASA Technical Reports Server (NTRS)

    Rodriguez, G.; Kreutz, K.

    1988-01-01

    This report advances a linear operator approach for analyzing the dynamics of systems of joint-connected rigid bodies.It is established that the mass matrix M for such a system can be factored as M=(I+H phi L)D(I+H phi L) sup T. This yields an immediate inversion M sup -1=(I-H psi L) sup T D sup -1 (I-H psi L), where H and phi are given by known link geometric parameters, and L, psi and D are obtained recursively by a spatial discrete-step Kalman filter and by the corresponding Riccati equation associated with this filter. The factors (I+H phi L) and (I-H psi L) are lower triangular matrices which are inverses of each other, and D is a diagonal matrix. This factorization and inversion of the mass matrix leads to recursive algortihms for forward dynamics based on spatially recursive filtering and smoothing. The primary motivation for advancing the operator approach is to provide a better means to formulate, analyze and understand spatial recursions in multibody dynamics. This is achieved because the linear operator notation allows manipulation of the equations of motion using a very high-level analytical framework (a spatial operator algebra) that is easy to understand and use. Detailed lower-level recursive algorithms can readily be obtained for inspection from the expressions involving spatial operators. The report consists of two main sections. In Part 1, the problem of serial chain manipulators is analyzed and solved. Extensions to a closed-chain system formed by multiple manipulators moving a common task object are contained in Part 2. To retain ease of exposition in the report, only these two types of multibody systems are considered. However, the same methods can be easily applied to arbitrary multibody systems formed by a collection of joint-connected regid bodies.

  16. Adiabatic potential-energy curves of long-range Rydberg molecules: Two-electron R -matrix approach

    NASA Astrophysics Data System (ADS)

    Tarana, Michal; Čurík, Roman

    2016-01-01

    We introduce a computational method developed for study of long-range molecular Rydberg states of such systems that can be approximated by two electrons in a model potential of the atomic cores. Only diatomic molecules are considered. The method is based on a two-electron R -matrix approach inside a sphere centered on one of the atoms. The wave function is then connected to a Coulomb region outside the sphere via a multichannel version of the Coulomb Green's function. This approach is put into a test by its application to a study of Rydberg states of the hydrogen molecule for internuclear distances R from 20 to 400 bohrs and energies corresponding to n from 3 to 22. The results are compared with previous quantum chemical calculations (lower quantum numbers n ) and computations based on contact-potential models (higher quantum numbers n ).

  17. A signal processing approach for enhanced Acoustic Emission data analysis in high activity systems: Application to organic matrix composites

    NASA Astrophysics Data System (ADS)

    Kharrat, M.; Ramasso, E.; Placet, V.; Boubakar, M. L.

    2016-03-01

    Structural elements made of Organic Matrix Composites (OMC) under complex loading may suffer from high Acoustic Emission (AE) activity caused by the emergence of different emission sources at high rates with high noise level, which finally engender continuous emissions. The detection of hits in this situation becomes a challenge particularly during fatigue tests. This work suggests an approach based on the Discrete Wavelet Transform (DWT) denoising applied on signal segments. A particular attention is paid to the adjustment of the denoising parameters based on pencil lead breaks and their influence on the quality of the denoised AE signals. The validation of the proposed approach is performed on a ring-shaped Carbon Fiber Reinforced Plastics (CFRP) under in-service-like conditions involving continuous emissions with superimposed damage-related transients. It is demonstrated that errors in hit detection are greatly reduced leading to a better identification of the natural damage scenario based on AE signals.

  18. Systematic study of nuclear matrix elements in neutrinoless double-β decay with a beyond-mean-field covariant density functional theory

    NASA Astrophysics Data System (ADS)

    Yao, J. M.; Song, L. S.; Hagino, K.; Ring, P.; Meng, J.

    2015-02-01

    We report a systematic study of nuclear matrix elements (NMEs) in neutrinoless double-β decays with a state-of-the-art beyond-mean-field covariant density functional theory. The dynamic effects of particle-number and angular-momentum conservations as well as quadrupole shape fluctuations are taken into account with projections and generator coordinate method for both initial and final nuclei. The full relativistic transition operator is adopted to calculate the NMEs. The present systematic studies show that in most of the cases there is a much better agreement with the previous nonrelativistic calculation based on the Gogny force than in the case of the nucleus 150Nd found by Song et al. [Phys. Rev. C 90, 054309 (2014), 10.1103/PhysRevC.90.054309]. In particular, we find that the total NMEs can be well approximated by the pure axial-vector coupling term with a considerable reduction of the computational effort.

  19. Towards a filtered density function approach for reactive transport in groundwater

    NASA Astrophysics Data System (ADS)

    Suciu, N.; Schüler, L.; Attinger, S.; Knabner, P.

    2016-04-01

    Evolution equations for probability density functions (PDFs) and filtered density functions (FDFs) of random species concentrations weighted by conserved scalars are formulated as Fokker-Planck equations describing stochastically equivalent processes in concentration-position spaces. This approach provides consistent numerical PDF/FDF solutions, given by the density in the concentration-position space of an ensemble of computational particles governed by the associated Itô equations. The solutions are obtained by a global random walk (GRW) algorithm, which is stable, free of numerical diffusion, and practically insensitive to the increase of the number of particles. The general FDF approach and the GRW numerical solution are illustrated for a reduced complexity problem consisting of the transport of a single scalar in groundwater. Randomness is induced by the stochastic parameterization of the hydraulic conductivity, characterized by short range correlations and small variance. The objective is to infer the statistics of the random concentration sampled at the plume center of mass, integrated over the transverse dimension of a two-dimensional spatial domain. The PDF/FDF problem can therefore be formulated in a two-dimensional domain as well, a spatial dimension and one in the concentration space. The upscaled drift and diffusion coefficients describing the PDF transport in the physical space are estimated on single-trajectories of diffusion in velocity fields with short-range correlations, owing to their self-averaging property. The mixing coefficients describing the PDF transport in concentration spaces are parameterized by the trend and the noise inferred from the statistical analysis of an ensemble of simulated concentration time series, as well as by classical mixing models. A Gaussian spatial filter applied to a Kraichnan velocity field generator is used to construct coarse-grained simulations (CGS) for FDF problems. The purposes of the CGS simulations are

  20. A kinetic approach to modeling the manufacture of high density strucutral foam: Foaming and polymerization

    SciTech Connect

    Rao, Rekha R.; Mondy, Lisa Ann; Noble, David R.; Brunini, Victor; Roberts, Christine Cardinal; Long, Kevin Nicholas; Soehnel, Melissa Marie; Celina, Mathias C.; Wyatt, Nicholas B.; Thompson, Kyle R.; Tinsley, James

    2015-09-01

    We are studying PMDI polyurethane with a fast catalyst, such that filling and polymerization occur simultaneously. The foam is over-packed to tw ice or more of its free rise density to reach the density of interest. Our approach is to co mbine model development closely with experiments to discover new physics, to parameterize models and to validate the models once they have been developed. The model must be able to repres ent the expansion, filling, curing, and final foam properties. PMDI is chemically blown foam, wh ere carbon dioxide is pr oduced via the reaction of water and isocyanate. The isocyanate also re acts with polyol in a competing reaction, which produces the polymer. A new kinetic model is developed and implemented, which follows a simplified mathematical formalism that decouple s these two reactions. The model predicts the polymerization reaction via condensation chemis try, where vitrification and glass transition temperature evolution must be included to correctly predict this quantity. The foam gas generation kinetics are determined by tracking the molar concentration of both water and carbon dioxide. Understanding the therma l history and loads on the foam due to exothermicity and oven heating is very important to the results, since the kinetics and ma terial properties are all very sensitive to temperature. The conservation eq uations, including the e quations of motion, an energy balance, and thr ee rate equations are solved via a stabilized finite element method. We assume generalized-Newtonian rheology that is dependent on the cure, gas fraction, and temperature. The conservation equations are comb ined with a level set method to determine the location of the free surface over time. Results from the model are compared to experimental flow visualization data and post-te st CT data for the density. Seve ral geometries are investigated including a mock encapsulation part, two configur ations of a mock stru ctural part, and a bar geometry to

  1. Nanofiber–microsphere (nano-micro) matrices for bone regenerative engineering: a convergence approach toward matrix design

    PubMed Central

    Nelson, Clarke; Khan, Yusuf; Laurencin, Cato T.

    2014-01-01

    Bone is an essential organ for health and quality of life. Due to current shortfalls in therapy for bone tissue engineering, scientists have sought the application of synthetic materials as bone graft substitutes. As a composite organic/inorganic material with significant extra cellular matrix (ECM), one way to improve bone graft substitutes may be to engineer a synthetic matrix that is influenced by the physical appearance of natural ECM networks. In this work, the authors evaluate composite, hybrid scaffolds for bone tissue engineering based on composite ceramic/polymer microsphere scaffolds with synthetic ECM-mimetic networks in their pore spaces. Using thermally induced phase separation, nanoscale fibers were deposited in the pore spaces of structurally sound microsphere-based scaffold with a density proportionate to the initial polymer concentration. Porosimetry and mechanical testing indicated no significant changes in overall pore characteristics or mechanical integrity as a result of the fiber deposition process. These scaffolds displayed adequate mechanical integrity on the scale of human trabecular bone and supported the adhesion and proliferation of cultured mouse calvarial osteoblasts. Drawing from natural cues, these scaffolds may represent a new avenue forward for advanced bone tissue engineering scaffolds. PMID:26816620

  2. Statistical Analysis of the Figure of Merit of a Two-Level Thermoelectric System: A Random Matrix Approach

    NASA Astrophysics Data System (ADS)

    Abbout, Adel; Ouerdane, Henni; Goupil, Christophe

    2016-09-01

    Using the tools of random matrix theory we develop a statistical analysis of the transport properties of thermoelectric low-dimensional systems made of two electron reservoirs set at different temperatures and chemical potentials, and connected through a low-density-of-states two-level quantum dot that acts as a conducting chaotic cavity. Our exact treatment of the chaotic behavior in such devices lies on the scattering matrix formalism and yields analytical expressions for the joint probability distribution functions of the Seebeck coefficient and the transmission profile, as well as the marginal distributions, at arbitrary Fermi energy. The scattering matrices belong to circular ensembles which we sample to numerically compute the transmission function, the Seebeck coefficient, and their relationship. The exact transport coefficients probability distributions are found to be highly non-Gaussian for small numbers of conduction modes, and the analytical and numerical results are in excellent agreement. The system performance is also studied, and we find that the optimum performance is obtained for half-transparent quantum dots; further, this optimum may be enhanced for systems with few conduction modes.

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

    PubMed

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

    2011-06-01

    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). PMID:21563790

  4. Predicting critical temperatures of iron(II) spin crossover materials: density functional theory plus U approach.

    PubMed

    Zhang, Yachao

    2014-12-01

    A first-principles study of critical temperatures (T(c)) of spin crossover (SCO) materials requires accurate description of the strongly correlated 3d electrons as well as much computational effort. This task is still a challenge for the widely used local density or generalized gradient approximations (LDA/GGA) and hybrid functionals. One remedy, termed density functional theory plus U (DFT+U) approach, introduces a Hubbard U term to deal with the localized electrons at marginal computational cost, while treats the delocalized electrons with LDA/GGA. Here, we employ the DFT+U approach to investigate the T(c) of a pair of iron(II) SCO molecular crystals (α and β phase), where identical constituent molecules are packed in different ways. We first calculate the adiabatic high spin-low spin energy splitting ΔE(HL) and molecular vibrational frequencies in both spin states, then obtain the temperature dependent enthalpy and entropy changes (ΔH and ΔS), and finally extract T(c) by exploiting the ΔH/T - T and ΔS - T relationships. The results are in agreement with experiment. Analysis of geometries and electronic structures shows that the local ligand field in the α phase is slightly weakened by the H-bondings involving the ligand atoms and the specific crystal packing style. We find that this effect is largely responsible for the difference in T(c) of the two phases. This study shows the applicability of the DFT+U approach for predicting T(c) of SCO materials, and provides a clear insight into the subtle influence of the crystal packing effects on SCO behavior. PMID:25481157

  5. Predicting critical temperatures of iron(II) spin crossover materials: Density functional theory plus U approach

    SciTech Connect

    Zhang, Yachao

    2014-12-07

    A first-principles study of critical temperatures (T{sub c}) of spin crossover (SCO) materials requires accurate description of the strongly correlated 3d electrons as well as much computational effort. This task is still a challenge for the widely used local density or generalized gradient approximations (LDA/GGA) and hybrid functionals. One remedy, termed density functional theory plus U (DFT+U) approach, introduces a Hubbard U term to deal with the localized electrons at marginal computational cost, while treats the delocalized electrons with LDA/GGA. Here, we employ the DFT+U approach to investigate the T{sub c} of a pair of iron(II) SCO molecular crystals (α and β phase), where identical constituent molecules are packed in different ways. We first calculate the adiabatic high spin-low spin energy splitting ΔE{sub HL} and molecular vibrational frequencies in both spin states, then obtain the temperature dependent enthalpy and entropy changes (ΔH and ΔS), and finally extract T{sub c} by exploiting the ΔH/T − T and ΔS − T relationships. The results are in agreement with experiment. Analysis of geometries and electronic structures shows that the local ligand field in the α phase is slightly weakened by the H-bondings involving the ligand atoms and the specific crystal packing style. We find that this effect is largely responsible for the difference in T{sub c} of the two phases. This study shows the applicability of the DFT+U approach for predicting T{sub c} of SCO materials, and provides a clear insight into the subtle influence of the crystal packing effects on SCO behavior.

  6. Nanoscale viscoelasticity of extracellular matrix proteins in soft tissues: A multiscale approach.

    PubMed

    Miri, Amir K; Heris, Hossein K; Mongeau, Luc; Javid, Farhad

    2014-02-01

    It is hypothesized that the bulk viscoelasticity of soft tissues is determined by two length-scale-dependent mechanisms: the time-dependent response of the extracellular matrix (ECM) proteins at the nanometer scale and the biophysical interactions between the ECM solid structure and interstitial fluid at the micrometer scale. The latter is governed by poroelasticity theory assuming free motion of the interstitial fluid within the porous ECM structure. In a recent study (Heris, H.K., Miri, A.K., Tripathy, U., Barthelat, F., Mongeau, L., 2013. J. Mech. Behav. Biomed. Mater.), atomic force microscopy was used to measure the response of porcine vocal folds to a creep loading and a 50-nm sinusoidal oscillation. A constitutive model was calibrated and verified using a finite element model to accurately predict the nanoscale viscoelastic moduli of ECM. A generally good correlation was obtained between the predicted variation of the viscoelastic moduli with depth and that of hyaluronic acids in vocal fold tissue. We conclude that hyaluronic acids may regulate vocal fold viscoelasticity. The proposed methodology offers a characterization tool for biomaterials used in vocal fold augmentations. PMID:24317493

  7. Nanoscale Viscoelasticity of Extracellular Matrix Proteins in Soft Tissues: a Multiscale Approach

    PubMed Central

    Miri, Amir K.; Heris, Hossein K.; Mongeau, Luc; Javid, Farhad

    2013-01-01

    We propose that the bulk viscoelasticity of soft tissues results from two length-scale-dependent mechanisms: the time-dependent response of extracellular matrix proteins (ECM) at the nanometer scale and the biophysical interactions between the ECM solid structure and interstitial fluid at the micrometer scale. The latter was modeled using the poroelasticity theory with an assumption of free motion of the interstitial fluid within the porous ECM structure. Following a recent study (Heris, H.K., Miri, A.K., Tripathy, U., Barthelat, F., Mongeau, L., 2013. Journal of the Mechanical Behavior of Biomedical Materials), atomic force microscopy was used to perform creep loading and 50-nm sinusoidal oscillations on porcine vocal folds. The proposed model was calibrated by a finite element model to accurately predict the nanoscale viscoelastic moduli of ECM. A linear correlation was observed between the in-depth distribution of the viscoelastic moduli and that of hyaluronic acids in the vocal fold tissue. We conclude that hyaluronic acids may regulate the vocal fold viscoelasticity at nanoscale. The proposed methodology offers a characterization tool for biomaterials used in vocal fold augmentations. PMID:24317493

  8. Machine learning approaches for discrimination of Extracellular Matrix proteins using hybrid feature space.

    PubMed

    Ali, Farman; Hayat, Maqsood

    2016-08-21

    Extracellular Matrix (ECM) proteins are the vital type of proteins that are secreted by resident cells. ECM proteins perform several significant functions including adhesion, differentiation, cell migration and proliferation. In addition, ECM proteins regulate angiogenesis process, embryonic development, tumor growth and gene expression. Due to tremendous biological significance of the ECM proteins and rapidly increases of protein sequences in databases, it is indispensable to introduce a new high throughput computation model that can accurately identify ECM proteins. Various traditional models have been developed, but they are laborious and tedious. In this work, an effective and high throughput computational classification model is proposed for discrimination of ECM proteins. In this model, protein sequences are formulated using amino acid composition, pseudo amino acid composition (PseAAC) and di-peptide composition (DPC) techniques. Further, various combination of feature extraction techniques are fused to form hybrid feature spaces. Several classifiers were employed. Among these classifiers, K-Nearest Neighbor obtained outstanding performance in combination with the hybrid feature space of PseAAC and DPC. The obtained accuracy of our proposed model is 96.76%, which the highest success rate has been reported in the literature so far. PMID:27179459

  9. SURVEY DESIGN FOR SPECTRAL ENERGY DISTRIBUTION FITTING: A FISHER MATRIX APPROACH

    SciTech Connect

    Acquaviva, Viviana; Gawiser, Eric; Bickerton, Steven J.; Grogin, Norman A.; Guo Yicheng; Lee, Seong-Kook

    2012-04-10

    The spectral energy distribution (SED) of a galaxy contains information on the galaxy's physical properties, and multi-wavelength observations are needed in order to measure these properties via SED fitting. In planning these surveys, optimization of the resources is essential. The Fisher Matrix (FM) formalism can be used to quickly determine the best possible experimental setup to achieve the desired constraints on the SED-fitting parameters. However, because it relies on the assumption of a Gaussian likelihood function, it is in general less accurate than other slower techniques that reconstruct the probability distribution function (PDF) from the direct comparison between models and data. We compare the uncertainties on SED-fitting parameters predicted by the FM to the ones obtained using the more thorough PDF-fitting techniques. We use both simulated spectra and real data, and consider a large variety of target galaxies differing in redshift, mass, age, star formation history, dust content, and wavelength coverage. We find that the uncertainties reported by the two methods agree within a factor of two in the vast majority ({approx}90%) of cases. If the age determination is uncertain, the top-hat prior in age used in PDF fitting to prevent each galaxy from being older than the universe needs to be incorporated in the FM, at least approximately, before the two methods can be properly compared. We conclude that the FM is a useful tool for astronomical survey design.

  10. A mixed basis density functional approach for one-dimensional systems with B-splines

    NASA Astrophysics Data System (ADS)

    Ren, Chung-Yuan; Chang, Yia-Chung; Hsue, Chen-Shiung

    2016-05-01

    A mixed basis approach based on density functional theory is extended to one-dimensional (1D) systems. The basis functions here are taken to be the localized B-splines for the two finite non-periodic dimensions and the plane waves for the third periodic direction. This approach will significantly reduce the number of the basis and therefore is computationally efficient for the diagonalization of the Kohn-Sham Hamiltonian. For 1D systems, B-spline polynomials are particularly useful and efficient in two-dimensional spatial integrations involved in the calculations because of their absolute localization. Moreover, B-splines are not associated with atomic positions when the geometry structure is optimized, making the geometry optimization easy to implement. With such a basis set we can directly calculate the total energy of the isolated system instead of using the conventional supercell model with artificial vacuum regions among the replicas along the two non-periodic directions. The spurious Coulomb interaction between the charged defect and its repeated images by the supercell approach for charged systems can also be avoided. A rigorous formalism for the long-range Coulomb potential of both neutral and charged 1D systems under the mixed basis scheme will be derived. To test the present method, we apply it to study the infinite carbon-dimer chain, graphene nanoribbon, carbon nanotube and positively-charged carbon-dimer chain. The resulting electronic structures are presented and discussed in detail.

  11. [Developing and applying of a parentage identification approach based on high density genetic markers].

    PubMed

    Zhang, Zhe; Luo, Yuanyu; Li, Qingqing; He, Jinlong; Gao, Ning; Zhang, Hao; Ding, Xiangdong; Zhang, Qin; Li, Jiaqi

    2014-08-01

    Pedigree is an important information source in the studies on human genetics and animal/plant breeding. Pedigree error is a common data error in breeding practice. It can affect the reliability of results from researches such as gene mapping, genetic or phenotypic value prediction. By using genetic markers, several approaches can identify the suspected pedigrees, but most of them are complex and the allowed number of genetic markers is limited, such as Cervus. Since the wide use of high density single nucleotide polymorphisms (SNPs) in human genetic and animal/plant breeding, a new parentage identification approach (named EasyPC, Easy Pedigree Checking) based on whole genome genetic data was proposed in this study. EasyPC was compared with Cervus on efficiency, and validated with a Chinese Holstein cattle (n=2180) and a Duroc swine (n=191) population. Results showed that EasyPC was much less time demanding than Cervus, and pedigree error rates were 20% for cattle and 6% for swine. Result from the cattle population is in accordance with previous study. By analyzing the empirical distribution of Mendelian error rate calculated in a population using all available SNPs, EasyPC not only can identify the correctness of a pedigree in a simple, fast, and accurate manner, but also can correct the wrong pedigree. EasyPC provides a promising alternative solution to traditional pedigree correction approaches and eases the data analysis of whole genome related studies. PMID:25143282

  12. Efficient Parallel All-Electron Four-Component Dirac-Kohn-Sham Program Using a Distributed Matrix Approach II.

    PubMed

    Storchi, Loriano; Rampino, Sergio; Belpassi, Leonardo; Tarantelli, Francesco; Quiney, Harry M

    2013-12-10

    We propose a new complete memory-distributed algorithm, which significantly improves the parallel implementation of the all-electron four-component Dirac-Kohn-Sham (DKS) module of BERTHA (J. Chem. Theory Comput. 2010, 6, 384). We devised an original procedure for mapping the DKS matrix between an efficient integral-driven distribution, guided by the structure of specific G-spinor basis sets and by density fitting algorithms, and the two-dimensional block-cyclic distribution scheme required by the ScaLAPACK library employed for the linear algebra operations. This implementation, because of the efficiency in the memory distribution, represents a leap forward in the applicability of the DKS procedure to arbitrarily large molecular systems and its porting on last-generation massively parallel systems. The performance of the code is illustrated by some test calculations on several gold clusters of increasing size. The DKS self-consistent procedure has been explicitly converged for two representative clusters, namely Au20 and Au34, for which the density of electronic states is reported and discussed. The largest gold cluster uses more than 39k basis functions and DKS matrices of the order of 23 GB. PMID:26592273

  13. Gauge cooling for the singular-drift problem in the complex Langevin method — a test in Random Matrix Theory for finite density QCD

    NASA Astrophysics Data System (ADS)

    Nagata, Keitaro; Nishimura, Jun; Shimasaki, Shinji

    2016-07-01

    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.

  14. Fully Internally Contracted Multireference Configuration Interaction Theory Using Density Matrix Renormalization Group: A Reduced-Scaling Implementation Derived by Computer-Aided Tensor Factorization.

    PubMed

    Saitow, Masaaki; Kurashige, Yuki; Yanai, Takeshi

    2015-11-10

    We present an extended implementation of the multireference configuration interaction (MRCI) method combined with the quantum-chemical density matrix renormalization group (DMRG). In the previous study, we introduced the combined theory, referred to as DMRGMRCI, as a method to calculate high-level dynamic electron correlation on top of the DMRG wave function that accounts for active-space (or strong) correlation using a large number of active orbitals. The DMRG-MRCI method is built on the full internal-contraction scheme for the compact reference treatment and on the cumulant approximation for the treatment of the four-particle rank reduced density matrix (4-RDM). The previous implementation achieved the MRCI calculations with the active space (24e,24o), which are deemed the record largest, whereas the inherent Nact 8 × N complexity of computation was found a hindrance to using further large active space. In this study, an extended optimization of the tensor contractions is developed by explicitly incorporating the rank reduction of the decomposed form of the cumulant-approximated 4-RDM into the factorization. It reduces the computational scaling (to Nact7 × N) as well as the cache-miss penalty associated with direct evaluation of complex cumulant reconstruction. The present scheme, however, faces the increased complexity of factorization patterns for optimally implementing the tensor contraction terms involving the decomposed 4-RDM objects. We address this complexity using the enhanced symbolic manipulation computer program for deriving and coding programmable equations. The new DMRG-MRCI implementation is applied to the determination of the stability of the iron(IV)-oxo porphyrin relative to the iron(V) electronic isomer (electromer) using the active space (29e,29o) (including four second d-shell orbitals of iron) with triple-ζ-quality atomic orbital basis sets. The DMRG-cu(4)-MRCI+Q model is shown to favor the triradicaloid iron(IV)-oxo state as the lowest

  15. Behavioral Landscapes and Change in Behavioral Landscapes: A Multiple Time-Scale Density Distribution Approach

    PubMed Central

    Ram, Nilam; Coccia, Michael; Conroy, David; Lorek, Amy; Orland, Brian; Pincus, Aaron; Sliwinski, Martin; Gerstorf, Denis

    2013-01-01

    In developmental arenas, it is well accepted that multiple observations are needed to obtain a robust characterization of individuals’ behavioral tendencies across time and context. In this paper, we fuse core ideas from the study of lifespan development with intraindividual variability based approaches to personality and methods used to characterize the topography of geographic landscapes. We generalize the notion of density distributions into bivariate and multivariate space and draw parallels between the resulting behavioral landscapes and geographic landscapes. We illustrate through an empirical example how multiple time-scale study designs, measures of intraindividual variability, and methods borrowed from geography can be used to describe both an individual’s behavioral landscape and changes in the behavioral landscape. PMID:23914142

  16. Impact ionization in GaAs: A screened exchange density-functional approach

    SciTech Connect

    Picozzi, S.; Asahi, R.; Geller, C. B.; Continenza, A.; Freeman, A. J.

    2001-08-13

    Results are presented of a fully ab initio calculation of impact ionization rates in GaAs within the density functional theory framework, using a screened-exchange formalism and the highly precise all-electron full-potential linearized augmented plane wave method. The calculated impact ionization rates show a marked orientation dependence in k space, indicating the strong restrictions imposed by the conservation of energy and momentum. This anisotropy diminishes as the impacting electron energy increases. A Keldysh type fit performed on the energy-dependent rate shows a rather soft edge and a threshold energy greater than the direct band gap. The consistency with available Monte Carlo and empirical pseudopotential calculations shows the reliability of our approach and paves the way to ab initio calculations of pair production rates in new and more complex materials.

  17. Mixtures of ions and amphiphilic molecules in slit-like pores: A density functional approach

    SciTech Connect

    Pizio, O.; Rżysko, W. Sokołowski, S.; Sokołowska, Z.

    2015-04-28

    We investigate microscopic structure and thermodynamic properties of a mixture that contains amphiphilic molecules and charged hard spheres confined in slit-like pores with uncharged hard walls. The model and the density functional approach are the same as described in details in our previous work [Pizio et al., J. Chem. Phys. 140, 174706 (2014)]. Our principal focus is in exploring the effects brought by the presence of ions on the structure of confined amphiphilic particles. We have found that for some cases of anisotropic interactions, the change of the structure of confined fluids occurs via the first-order transitions. Moreover, if anions and cations are attracted by different hemispheres of amphiphiles, a charge at the walls appears at the zero value of the wall electrostatic potential. For a given thermodynamic state, this charge is an oscillating function of the pore width.

  18. A new temperature- and humidity-dependent surface site density approach for deposition ice nucleation

    NASA Astrophysics Data System (ADS)

    Steinke, I.; Hoose, C.; Möhler, O.; Connolly, P.; Leisner, T.

    2015-04-01

    Deposition nucleation experiments with Arizona Test Dust (ATD) as a surrogate for mineral dusts were conducted at the AIDA cloud chamber at temperatures between 220 and 250 K. The influence of the aerosol size distribution and the cooling rate on the ice nucleation efficiencies was investigated. Ice nucleation active surface site (INAS) densities were calculated to quantify the ice nucleation efficiency as a function of temperature, humidity and the aerosol surface area concentration. Additionally, a contact angle parameterization according to classical nucleation theory was fitted to the experimental data in order to relate the ice nucleation efficiencies to contact angle distributions. From this study it can be concluded that the INAS density formulation is a very useful tool to describe the temperature- and humidity-dependent ice nucleation efficiency of ATD particles. Deposition nucleation on ATD particles can be described by a temperature- and relative-humidity-dependent INAS density function ns(T, Sice) with ns(xtherm) = 1.88 ×105 · exp(0.2659 · xtherm) [m-2] , (1) where the temperature- and saturation-dependent function xtherm is defined as xtherm = -(T-273.2)+(Sice-1) ×100, (2) with the saturation ratio with respect to ice Sice >1 and within a temperature range between 226 and 250 K. For lower temperatures, xtherm deviates from a linear behavior with temperature and relative humidity over ice. Also, two different approaches for describing the time dependence of deposition nucleation initiated by ATD particles are proposed. Box model estimates suggest that the time-dependent contribution is only relevant for small cooling rates and low number fractions of ice-active particles.

  19. A low-rank matrix recovery approach for energy efficient EEG acquisition for a wireless body area network.

    PubMed

    Majumdar, Angshul; Gogna, Anupriya; Ward, Rabab

    2014-01-01

    We address the problem of acquiring and transmitting EEG signals in Wireless Body Area Networks (WBAN) in an energy efficient fashion. In WBANs, the energy is consumed by three operations: sensing (sampling), processing and transmission. Previous studies only addressed the problem of reducing the transmission energy. For the first time, in this work, we propose a technique to reduce sensing and processing energy as well: this is achieved by randomly under-sampling the EEG signal. We depart from previous Compressed Sensing based approaches and formulate signal recovery (from under-sampled measurements) as a matrix completion problem. A new algorithm to solve the matrix completion problem is derived here. We test our proposed method and find that the reconstruction accuracy of our method is significantly better than state-of-the-art techniques; and we achieve this while saving sensing, processing and transmission energy. Simple power analysis shows that our proposed methodology consumes considerably less power compared to previous CS based techniques. PMID:25157551

  20. A Low-Rank Matrix Recovery Approach for Energy Efficient EEG Acquisition for a Wireless Body Area Network

    PubMed Central

    Majumdar, Angshul; Gogna, Anupriya; Ward, Rabab

    2014-01-01

    We address the problem of acquiring and transmitting EEG signals in Wireless Body Area Networks (WBAN) in an energy efficient fashion. In WBANs, the energy is consumed by three operations: sensing (sampling), processing and transmission. Previous studies only addressed the problem of reducing the transmission energy. For the first time, in this work, we propose a technique to reduce sensing and processing energy as well: this is achieved by randomly under-sampling the EEG signal. We depart from previous Compressed Sensing based approaches and formulate signal recovery (from under-sampled measurements) as a matrix completion problem. A new algorithm to solve the matrix completion problem is derived here. We test our proposed method and find that the reconstruction accuracy of our method is significantly better than state-of-the-art techniques; and we achieve this while saving sensing, processing and transmission energy. Simple power analysis shows that our proposed methodology consumes considerably less power compared to previous CS based techniques. PMID:25157551

  1. Enhanced performance of mixed-matrix membranes through a graft copolymer-directed interface and interaction tuning approach.

    PubMed

    Chi, Won Seok; Kim, Sang Jin; Lee, Seung-Joon; Bae, Youn-Sang; Kim, Jong Hak

    2015-02-01

    Herein, a high performance mixed-matrix membrane (MMM) is reported with simultaneously large improvements in the CO2 permeability by 880 % from 70.2 to 687.7 Barrer (1 Barrer=1×10(-10)  cm(3)  cm cm(-2)  s(-1)  cmHg(-1) ) and CO2 /N2 selectivity by 14.4 % from 30.5 to 34.9. These findings represent one of the most dramatic improvements ever reported for MMMs. These improvements are obtained through an interface and interaction tuning approach based on an amphiphilic grafted copolymer. Poly(vinyl chloride)-g-poly(oxyethylene methacrylate) (PVC-g-POEM) graft copolymer plays a key role as a soft organic matrix to provide good permeation properties, uniform distribution of zeolite imidazole frameworks-8 (ZIF-8), and better interfacial contact with inorganic compounds. In particular, the CO2 /C3 H8 and CO2 /C3 H6 selectivities reached 10.5 and 42.7, respectively, for PVC-g-POEM/ZIF (40 %) MMMs; this indicates that it could be a promising membrane material for the purification of C3 hydrocarbons. PMID:25393936

  2. Scattering matrix approach to the dissociative recombination of HCO{sup +} and N{sub 2}H{sup +}

    SciTech Connect

    Fonseca dos Santos, S.; Douguet, N.; Orel, A. E.; Kokoouline, V.

    2014-04-28

    We present a theoretical study of the indirect dissociative recombination of linear polyatomic ions at low collisional energies. The approach is based on the computation of the scattering matrix just above the ionization threshold and enables the explicit determination of all diabatic electronic couplings responsible for dissociative recombination. In addition, we use the multi-channel quantum-defect theory to demonstrate the precision of the scattering matrix by reproducing accurately ab initio Rydberg state energies of the neutral molecule. We consider the molecular ions N{sub 2}H{sup +} and HCO{sup +} as benchmark systems of astrophysical interest and improve former theoretical studies, which had repeatedly produced smaller cross sections than experimentally measured. Specifically, we demonstrate the crucial role of the previously overlooked stretching modes for linear polyatomic ions with large permanent dipole moment. The theoretical cross sections for both ions agree well with experimental data over a wide energy range. Finally, we consider the potential role of the HOC{sup +} isomer in the experimental cross sections of HCO{sup +} at energies below 10 meV.

  3. SVD and Hankel matrix based de-noising approach for ball bearing fault detection and its assessment using artificial faults

    NASA Astrophysics Data System (ADS)

    Golafshan, Reza; Yuce Sanliturk, Kenan

    2016-03-01

    Ball bearings remain one of the most crucial components in industrial machines and due to their critical role, it is of great importance to monitor their conditions under operation. However, due to the background noise in acquired signals, it is not always possible to identify probable faults. This incapability in identifying the faults makes the de-noising process one of the most essential steps in the field of Condition Monitoring (CM) and fault detection. In the present study, Singular Value Decomposition (SVD) and Hankel matrix based de-noising process is successfully applied to the ball bearing time domain vibration signals as well as to their spectrums for the elimination of the background noise and the improvement the reliability of the fault detection process. The test cases conducted using experimental as well as the simulated vibration signals demonstrate the effectiveness of the proposed de-noising approach for the ball bearing fault detection.

  4. Reducing Complexity: A Regularized Non-negative Matrix Approximation (NNMA) Approach to X-ray Spectromicroscopy Analysis

    NASA Astrophysics Data System (ADS)

    Mak, Rachel Y. C.

    2014-09-01

    X-ray absorption spectromicroscopy combines microscopy and spectroscopy to provide rich information about the chemical organization of materials down to the nanoscale. But with richness also comes complexity: natural materials such as biological or environmental science specimens can be composed of complex spectroscopic mixtures of different materials. The challenge becomes how we could meaningfully simplify and interpret this information. Approaches such as principal component analysis and cluster analysis have been used in previous studies, but with some limitations that we will describe. This leads us to develop a new approach based on a development of non-negative matrix approximation (NNMA) analysis with both sparseness and spectra similarity regularizations. We apply this new technique to simulated spectromicroscopy datasets as well as a preliminary study of the large-scale biochemical organization of a human sperm cell. NNMA analysis is able to select major features of the sperm cell without the physically erroneous negative weightings or thicknesses in the calculated image which appeared in previous approaches.

  5. Density functional theory approach to gold-ligand interactions: Separating true effects from artifacts

    SciTech Connect

    Koppen, Jessica V.; Szczęśniak, Małgorzata M.; Hapka, Michał; Modrzejewski, Marcin; Chałasiński, Grzegorz

    2014-06-28

    Donor-acceptor interactions are notoriously difficult and unpredictable for conventional density functional theory (DFT) methodologies. This work presents a reliable computational treatment of gold-ligand interactions of the donor-acceptor type within DFT. These interactions require a proper account of the ionization potential of the electron donor and electron affinity of the electron acceptor. This is accomplished in the Generalized Kohn Sham framework that allows one to relate these properties to the frontier orbitals in DFT via the tuning of range-separated functionals. A donor and an acceptor typically require different tuning schemes. This poses a problem when the binding energies are calculated using the supermolecular method. A two-parameter tuning for the monomer properties ensures that a common functional, optimal for both the donor and the acceptor, is found. A reliable DFT approach for these interactions also takes into account the dispersion contribution. The approach is validated using the water dimer and the (HAuPH{sub 3}){sub 2} aurophilic complex. Binding energies are computed for Au{sub 4} interacting with the following ligands: SCN{sup −}, benzenethiol, benzenethiolate anion, pyridine, and trimethylphosphine. The results agree for the right reasons with coupled-cluster reference values.

  6. Consumption of palatable food primes food approach behavior by rapidly increasing synaptic density in the VTA

    PubMed Central

    Liu, Shuai; Globa, Andrea K.; Mills, Fergil; Naef, Lindsay; Qiao, Min; Bamji, Shernaz X.; Borgland, Stephanie L.

    2016-01-01

    In an environment with easy access to highly palatable and energy-dense food, food-related cues drive food-seeking regardless of satiety, an effect that can lead to obesity. The ventral tegmental area (VTA) and its mesolimbic projections are critical structures involved in the learning of environmental cues used to predict motivationally relevant outcomes. Priming effects of food-related advertising and consumption of palatable food can drive food intake. However, the mechanism by which this effect occurs, and whether these priming effects last days after consumption, is unknown. Here, we demonstrate that short-term consumption of palatable food can prime future food approach behaviors and food intake. This effect is mediated by the strengthening of excitatory synaptic transmission onto dopamine neurons that is initially offset by a transient increase in endocannabinoid tone, but lasts days after an initial 24-h exposure to sweetened high-fat food (SHF). This enhanced synaptic strength is mediated by a long-lasting increase in excitatory synaptic density onto VTA dopamine neurons. Administration of insulin into the VTA, which suppresses excitatory synaptic transmission onto dopamine neurons, can abolish food approach behaviors and food intake observed days after 24-h access to SHF. These results suggest that even a short-term exposure to palatable foods can drive future feeding behavior by “rewiring” mesolimbic dopamine neurons. PMID:26884159

  7. Density functional theory approach to gold-ligand interactions: Separating true effects from artifacts

    NASA Astrophysics Data System (ADS)

    Koppen, Jessica V.; Hapka, Michał; Modrzejewski, Marcin; Szcześniak, Małgorzata M.; Chałasiński, Grzegorz

    2014-06-01

    Donor-acceptor interactions are notoriously difficult and unpredictable for conventional density functional theory (DFT) methodologies. This work presents a reliable computational treatment of gold-ligand interactions of the donor-acceptor type within DFT. These interactions require a proper account of the ionization potential of the electron donor and electron affinity of the electron acceptor. This is accomplished in the Generalized Kohn Sham framework that allows one to relate these properties to the frontier orbitals in DFT via the tuning of range-separated functionals. A donor and an acceptor typically require different tuning schemes. This poses a problem when the binding energies are calculated using the supermolecular method. A two-parameter tuning for the monomer properties ensures that a common functional, optimal for both the donor and the acceptor, is found. A reliable DFT approach for these interactions also takes into account the dispersion contribution. The approach is validated using the water dimer and the (HAuPH3)2 aurophilic complex. Binding energies are computed for Au4 interacting with the following ligands: SCN-, benzenethiol, benzenethiolate anion, pyridine, and trimethylphosphine. The results agree for the right reasons with coupled-cluster reference values.

  8. Consumption of palatable food primes food approach behavior by rapidly increasing synaptic density in the VTA.

    PubMed

    Liu, Shuai; Globa, Andrea K; Mills, Fergil; Naef, Lindsay; Qiao, Min; Bamji, Shernaz X; Borgland, Stephanie L

    2016-03-01

    In an environment with easy access to highly palatable and energy-dense food, food-related cues drive food-seeking regardless of satiety, an effect that can lead to obesity. The ventral tegmental area (VTA) and its mesolimbic projections are critical structures involved in the learning of environmental cues used to predict motivationally relevant outcomes. Priming effects of food-related advertising and consumption of palatable food can drive food intake. However, the mechanism by which this effect occurs, and whether these priming effects last days after consumption, is unknown. Here, we demonstrate that short-term consumption of palatable food can prime future food approach behaviors and food intake. This effect is mediated by the strengthening of excitatory synaptic transmission onto dopamine neurons that is initially offset by a transient increase in endocannabinoid tone, but lasts days after an initial 24-h exposure to sweetened high-fat food (SHF). This enhanced synaptic strength is mediated by a long-lasting increase in excitatory synaptic density onto VTA dopamine neurons. Administration of insulin into the VTA, which suppresses excitatory synaptic transmission onto dopamine neurons, can abolish food approach behaviors and food intake observed days after 24-h access to SHF. These results suggest that even a short-term exposure to palatable foods can drive future feeding behavior by "rewiring" mesolimbic dopamine neurons. PMID:26884159

  9. The Decision Support Matrix (DSM) Approach to Reducing Risk of Flooding and Water Pollution in Farmed Landscapes

    NASA Astrophysics Data System (ADS)

    Hewett, Caspar J. M.; Quinn, Paul; Wilkinson, Mark

    2014-05-01

    Intense farming plays a key role in contributing to problems such as increased flood risk, soil erosion and poor water quality. This means that there is great potential for agricultural practitioners to play a major part in reducing multiple risks through better land-use management. Greater understanding by farmers, land managers, practitioners and policy-makers of the ways in which farmed landscapes contribute to risks and the ways in which those risks might be mitigated can be an essential component in improving practice. The Decision Support Matrix (DSM) approach involves the development of a range of visualization and communication tools to help compare the risks associated with different farming practices and explore options to manage runoff. DSMs are simple decision support systems intended for use by the non-expert which combine expert hydrological evidence with local knowledge of runoff patterns. They are developed through direct engagement with stakeholders, ensuring that the examples and language used makes sense to end-users. A key element of the tools is that they show the current conditions of the land and describe extremes of land-use management within a hydrological and agricultural land-management context. The tools include conceptual models of a series of pre-determined runoff scenarios, providing the end-user with a variety of potential land management practices and runoff management options. Visual examples of different farming practices are used to illustrate the impact of good and bad practice on specific problems such as nutrient export or risk of flooding. These show both how current conditions cause problems downstream and how systems are vulnerable to changes in climate and land-use intensification. The level of risk associated with a particular land management option is represented by a mapping on a two- or three-dimensional matrix. Interactive spreadsheet-based tools are developed in which multiple questions allow the user to explore

  10. CheMPS2: A free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry

    NASA Astrophysics Data System (ADS)

    Wouters, Sebastian; Poelmans, Ward; Ayers, Paul W.; Van Neck, Dimitri

    2014-06-01

    The density matrix renormalization group (DMRG) has become an indispensable numerical tool to find exact eigenstates of finite-size quantum systems with strong correlation. In the fields of condensed matter, nuclear structure and molecular electronic structure, it has significantly extended the system sizes that can be handled compared to full configuration interaction, without losing numerical accuracy. For quantum chemistry (QC), the most efficient implementations of DMRG require the incorporation of particle number, spin and point group symmetries in the underlying matrix product state (MPS) ansatz, as well as the use of so-called complementary operators. The symmetries introduce a sparse block structure in the MPS ansatz and in the intermediary contracted tensors. If a symmetry is non-abelian, the Wigner-Eckart theorem allows to factorize a tensor into a Clebsch-Gordan coefficient and a reduced tensor. In addition, the fermion signs have to be carefully tracked. Because of these challenges, implementing DMRG efficiently for QC is not straightforward. Efficient and freely available implementations are therefore highly desired. In this work we present CheMPS2, our free open-source spin-adapted implementation of DMRG for ab initio QC. Around CheMPS2, we have implemented the augmented Hessian Newton-Raphson complete active space self-consistent field method, with exact Hessian. The bond dissociation curves of the 12 lowest states of the carbon dimer were obtained at the DMRG(28 orbitals, 12 electrons, DSU(2) = 2500)/cc-pVDZ level of theory. The contribution of 1 s core correlation to the X1Σg+ bond dissociation curve of the carbon dimer was estimated by comparing energies at the DMRG(36o, 12e, DSU(2) = 2500)/cc-pCVDZ and DMRG-SCF(34o, 8e, DSU(2) = 2500)/cc-pCVDZ levels of theory.

  11. Detecting Damage in Ceramic Matrix Composites Using Electrical Resistance

    NASA Technical Reports Server (NTRS)

    Smith, Craig E.; Gyekenyesi, Andrew

    2011-01-01

    The majority of damage in SiC/SiC ceramic matrix composites subjected to monotonic tensile loads is in the form of distributed matrix cracks. These cracks initiate near stress concentrations, such as 90 deg fiber tows or large matrix pores and continue to accumulate with additional stress until matrix crack saturation is achieved. Such damage is difficult to detect with conventional nondestructive evaluation techniques (immersion ultrasonics, x-ray, etc.). Monitoring a specimen.s electrical resistance change provides an indirect approach for monitoring matrix crack density. Sylramic-iBN fiber- reinforced SiC composites with a melt infiltrated (MI) matrix were tensile tested at room temperature. Results showed an increase in resistance of more than 500% prior to fracture, which can be detected either in situ or post-damage. A relationship between resistance change and matrix crack density was also determined.

  12. Detecting Cracks in Ceramic Matrix Composites by Electrical Resistance

    NASA Technical Reports Server (NTRS)

    Smith, Craig; Gyekenyesi, Andrew

    2011-01-01

    The majority of damage in SiC/SiC ceramic matrix composites subjected to monotonic tensile loads is in the form of distributed matrix cracks. These cracks initiate near stress concentrations, such as 90o fiber tows or large matrix pores and continue to accumulate with additional stress until matrix crack saturation is achieved. Such damage is difficult to detect with conventional nondestructive evaluation techniques (immersion ultrasonics, x-ray, etc.). Monitoring a specimen.s electrical resistance change provides an indirect approach for monitoring matrix crack density. Sylramic-iBN fiber- reinforced SiC composites with a melt infiltrated (MI) matrix were tensile tested at room temperature. Results showed an increase in resistance of more than 500% prior to fracture, which can be detected either in situ or post-damage. A relationship between resistance change and matrix crack density was also determined.

  13. TH-A-BRF-01: A Probabilistic Bayesian Approach to Derive Electron Density From MRI for Radiation Therapy Treatment Planning

    SciTech Connect

    Gudur, M; Hara, W; Wang, L; Xing, L; Li, R

    2014-06-15

    Purpose: MRI significantly improves the accuracy and reliability of target delineation for patient simulation and treatment planning in radiation therapy, due to its superior soft tissue contrast as compared to CT. An MRI based simulation will reduce cost and simplify clinical workflow with zero ionizing radiation. However, MRI lacks the key electron density information. The purpose of this work is to develop a reliable method to derive electron density from MRI. Methods: We adopt a probabilistic Bayesian approach for electron density mapping based on T1-weighted head MRI. For each voxel, we compute conditional probability of electron densities given its: (1) T1 intensity and (2) geometry in a reference anatomy, obtained by deformable image registration between the MRI of test patient and atlas. Intensity and geometry information are combined into a unifying posterior probability density function whose mean gives the electron density. Mean absolute HU error between the estimated and true CT, as well as ROC's for bone detection (HU>200) were calculated for 8 patients. The performance was compared with a global intensity approach based on T1 and no density correction (set whole head to water). Results: The proposed technique significantly reduced the errors in electron density estimation, with a mean absolute HU error of 132, compared with 139 for deformable registration (p=10{sup −3}), 371 for the intensity approach (p=10{sup −5}) and 282 without density correction (p=2×10{sup −4}). For 90% sensitivity in bone detection, the proposed method had a specificity of 85% and that for deformable registration, intensity and without density correction are 80%, 24% and 10% respectively. Conclusion: The proposed unifying method provides accurate electron density estimation and bone detection from MRI of the head with highly heterogeneous regions. This paves the way for accurate dose calculation and generating reference images for patient setup in MRI-based treatment

  14. A New Approach to Minimize Acellular Dermal Matrix Use in Prosthesis-based Breast Reconstruction

    PubMed Central

    Hadad, Ivan; Liu, Allen S.

    2015-01-01

    Background: Acellular dermal matrices (ADMs) are often used to improve lower-pole contour, as well as allow for single-stage reconstruction, but numerous studies have shown an increased complication rate using ADM. As such, our group has developed a minimal-ADM-use technique to lower complications while effectively recreating lower-pole contour. Methods: A total of 380 postmastectomy prosthesis-based breast reconstructions were performed in 265 patients by a single surgeon. One hundred eight reconstructions were performed using the traditional ADM technique, with a large piece of ADM along the entire inferior and lateral borders. Two hundred twenty-five reconstructions were performed with the minimal-use technique, patching only the lateral area of the reconstruction. Thirty-five reconstructions were performed without the use of any ADM for high-risk reconstructions, most often in morbidly obese patients. Results: Comparing the traditional technique with the minimal-use technique, the seroma rate dropped from 3% to 0%. The rate of infection and reconstruction loss fell from 9% to 1%. Upon greatly reducing or eliminating the use of ADM use in obese patients, the seroma rate decreased from 15.4% to 5.7%, and the reconstruction loss rate decreased from 38% to 9%. Conclusions: This article describes a new surgical approach to minimize the amount of ADM necessary to create an aesthetically pleasing breast reconstruction. We believe that this approach helps avoid the complications of seroma, infection, and loss of the reconstruction. In certain obese patients, total avoidance of ADM may be the better choice. PMID:26301161

  15. General R-matrix approach for integrating the multiband kṡp equation in layered semiconductor structures

    NASA Astrophysics Data System (ADS)

    Botha, A. E.

    2012-01-01

    A Fortran 90 code is provided for calculating the electron reflection and transmission coefficients in semiconductor heterostructures within the 14-band kṡp approximation. The code may easily be adapted for use with any kṡp model, including magnetic field and/or strain effects, for example. Numerical instability, which is problematic in type-II systems due to the simultaneous presence of propagating and evanescent states, is reduced by developing a novel log-derivative R-matrix approach based on the Jost solution to the kṡp equation. Program summaryProgram title: multiband-kp Catalogue identifier: AEKG_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEKG_v1_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.: 7088 No. of bytes in distributed program, including test data, etc.: 90 237 Distribution format: tar.gz Programming language: Fortran 90 Computer: HP 128-node cluster (8 Intel 3.0 GHz Xeon processors per node) Operating system: RedHat Enterprise Linux 5.1 RAM: 11 MB Classification: 7.3, 7.9 External routines: LAPACK [1], ODE [2] Nature of problem: Calculating the electron transmission (or reflection) coefficient for single, double or multiple semiconductor quantum wells. Solution method: Makes use of a log-derivative reflection matrix approach which is based on obtaining the Jost solution to the multiband envelope function kṡp equation. Restrictions: Accuracy depends on the limitations of the kṡp model. In this implementation a "bare" 14-band model is used. Unusual features: By default Intel's math-kernel-library (MKL) [3] runs in serial mode. MKL also has built in parallel matrix algorithms which can be invoked without explicit parallelization in the source code. In this case all of the 8 CPUs in one node are used by the LAPACK subroutines. Running

  16. Differential cross sections, charge production asymmetry, and spin-density matrix elements for D ∗±(2010) produced in 500 GeV/ cπ--nucleon interactions

    NASA Astrophysics Data System (ADS)

    Aitala, E. M.; Amato, S.; Anjos, J. C.; Appel, J. A.; Ashery, D.; Banerjee, S.; Bediaga, I.; Blaylock, G.; Bracker, S. B.; Burchat, P. R.; Burnstein, R. A.; Carter, T.; Carvalho, H. S.; Copty, N. K.; Cremaldi, L. M.; Darling, C.; Denisenko, K.; Devmal, S.; Fernandez, A.; Fox, G. F.; Gagnon, P.; Gobel, C.; Gounder, K.; Halling, A. M.; Herrera, G.; Hurvits, G.; James, C.; Kasper, P. A.; Kwan, S.; Langs, D. C.; Leslie, J.; Lundberg, B.; Magnin, J.; Massafferri, A.; MayTal-Beck, S.; Meadows, B.; de Mello Neto, J. R. T.; Mihalcea, D.; Milburn, R. H.; de Miranda, J. M.; Napier, A.; Nguyen, A.; d'Oliveira, A. B.; O'Shaughnessy, K.; Peng, K. C.; Perera, L. P.; Purohit, M. V.; Quinn, B.; Radeztsky, S.; Rafatian, A.; Reay, N. W.; Reidy, J. J.; dos Reis, A. C.; Rubin, H. A.; Sanders, D. A.; Santha, A. K. S.; Santoro, A. F. S.; Schwartz, A. J.; Sheaff, M.; Sidwell, R. A.; Slaughter, A. J.; Sokoloff, M. D.; Solano Salinas, C. J.; Stanton, N. R.; Stefanski, R. J.; Stenson, K.; Summers, D. J.; Takach, S.; Thorne, K.; Tripathi, A. K.; Watanabe, S.; Weiss-Babai, R.; Wiener, J.; Witchey, N.; Wolin, E.; Yang, S. M.; Yi, D.; Yoshida, S.; Zaliznyak, R.; Zhang, C.; Fermilab E791 Collaboration

    2002-07-01

    We report differential cross sections for the production of D ∗±(2010) produced in 500 GeV/ cπ--nucleon interactions from experiment E791 at Fermilab, as functions of Feynman- x ( xF) and transverse momentum squared ( pT2). We also report the D ∗± charge asymmetry and spin-density matrix elements as functions of these variables. Investigation of the spin-density matrix elements shows no evidence of polarization. The average values of the spin alignment are < η>=0.01±0.02 and -0.01±0.02 for leading and non-leading particles, respectively.

  17. Two-electron R-matrix approach to calculations of potential-energy curves of long-range Rydberg molecules

    NASA Astrophysics Data System (ADS)

    Tarana, Michal; Čurík, Roman

    2016-05-01

    We introduce a computational method developed for study of long-range molecular Rydberg states of such systems that can be approximated by two electrons in a model potential of the atomic cores. The method is based on a two-electron R-matrix approach inside a sphere centered on one of the atoms. The wave function is then connected to a Coulomb region outside the sphere via a multichannel version of the Coulomb Green's function. This approach is applied to a study of Rydberg states of Rb2 for internuclear separations R from 40 to 320 bohrs and energies corresponding to n from 7 to 30. We report bound states associated with the low-lying 3Po resonance and with the virtual state of the rubidium atom that turn into ion-pair-like bound states in the Coulomb potential of the atomic Rydberg core. The results are compared with previous calculations based on single-electron models employing a zero-range contact-potential and short-range modele potential. Czech Science Foundation (Project No. P208/14-15989P).

  18. Quantized image patches co-occurrence matrix: a new statistical approach for texture classification using image patch exemplars

    NASA Astrophysics Data System (ADS)

    Liu, Zhonghua; Wang, Jingyan; Li, Yongping; Zhang, Ying; Wang, Chao

    2011-06-01

    The statistical distribution of image patch exemplars has been shown to be an effective approach to texture classification. In this paper, the joint distribution of pairs of patches for texture classification from single images is investigated. We developed a statistical method of examining texture that considers the spatial relationship of image patches, which is called the quantized patches co-occurrence matrix (QPCM). In our method, the images are first slipt into small image patches, and then the patches are quantized to the closest patch cluster centers (textons) which is learned form training images. By calculating how often pairs of patches with specific quantized values (texton labels) and in a specified spatial relationship occur in an image, we create the QPCM for images representation. Moreover, we developed a fusion framework for texture classification by fusing 4 QPCM functions with specified neighboring spatial relationship and 3 other statistical representations of image patches, which is called QPCM-SVM classifier. The effectiveness of the proposed texture classification methodology is demonstrated via an extensive consistent evaluation in standard benchmarks that clearly shows better performance against state-of-the-art statistical approach using image patch exemplars.

  19. N-representability-driven reconstruction of the two-electron reduced-density matrix for a real-time time-dependent electronic structure method

    SciTech Connect

    Jeffcoat, David B.; DePrince, A. Eugene

    2014-12-07

    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.

  20. Accurate prediction of diradical chemistry from a single-reference density-matrix method: Model application to the bicyclobutane to gauche-1,3-butadiene isomerization

    SciTech Connect

    Bertels, Luke W.; Mazziotti, David A.

    2014-07-28

    Multireference correlation in diradical molecules can be captured by a single-reference 2-electron reduced-density-matrix (2-RDM) calculation with only single and double excitations in the 2-RDM parametrization. The 2-RDM parametrization is determined by N-representability conditions that are non-perturbative in their treatment of the electron correlation. Conventional single-reference wave function methods cannot describe the entanglement within diradical molecules without employing triple- and potentially even higher-order excitations of the mean-field determinant. In the isomerization of bicyclobutane to gauche-1,3-butadiene the parametric 2-RDM (p2-RDM) method predicts that the diradical disrotatory transition state is 58.9 kcal/mol above bicyclobutane. This barrier is in agreement with previous multireference calculations as well as recent Monte Carlo and higher-order coupled cluster calculations. The p2-RDM method predicts the Nth natural-orbital occupation number of the transition state to be 0.635, revealing its diradical character. The optimized geometry from the p2-RDM method differs in important details from the complete-active-space self-consistent-field geometry used in many previous studies including the Monte Carlo calculation.

  1. Real-time density matrix renormalization group dynamics of spin and charge transport in push-pull polyenes and related systems

    NASA Astrophysics Data System (ADS)

    Dutta, Tirthankar; Ramasesha, S.

    2012-01-01

    In this paper we investigate the effect of terminal substituents on the dynamics of spin and charge transport in donor-acceptor substituted polyenes [D-(CH)x-A] chains, also known as push-pull polyenes. We employ a long-range correlated model Hamiltonian for the D-(CH)x-A system, and time-dependent density matrix renormalization group technique for time propagating the wave packet obtained by injecting a hole at a terminal site, in the ground state of the system. Our studies reveal that the end groups do not affect spin and charge velocities in any significant way, but change the amount of charge transported. We have compared these push-pull systems with donor-acceptor substituted polymethine imine (PMI), D-(CHN)x-A, systems in which besides electron affinities, the nature of pz orbitals in conjugation also alternate from site to site. We note that spin and charge dynamics in the PMIs are very different from that observed in the case of push-pull polyenes, and within the time scale of our studies, transport of spin and charge leads to the formation of a “quasi-static” state.

  2. Modeling solvation effects in real-space and real-time within density functional approaches

    SciTech Connect

    Delgado, Alain; Corni, Stefano; Pittalis, Stefano; Rozzi, Carlo Andrea

    2015-10-14

    The Polarizable Continuum Model (PCM) can be used in conjunction with Density Functional Theory (DFT) and its time-dependent extension (TDDFT) to simulate the electronic and optical properties of molecules and nanoparticles immersed in a dielectric environment, typically liquid solvents. In this contribution, we develop a methodology to account for solvation effects in real-space (and real-time) (TD)DFT calculations. The boundary elements method is used to calculate the solvent reaction potential in terms of the apparent charges that spread over the van der Waals solute surface. In a real-space representation, this potential may exhibit a Coulomb singularity at grid points that are close to the cavity surface. We propose a simple approach to regularize such singularity by using a set of spherical Gaussian functions to distribute the apparent charges. We have implemented the proposed method in the OCTOPUS code and present results for the solvation free energies and solvatochromic shifts for a representative set of organic molecules in water.

  3. The Reduced Density Matrix is Not Applicable to Entangled Particles Where the States of One of the Particles Relevant to the Entanglement are Eliminated before Any Detections are Made

    NASA Astrophysics Data System (ADS)

    Snyder, Douglas

    2014-03-01

    The applicability of the reduced density matrix is shown to depend on the existence of the states of both of two entangled particles even though the probabilities of the specific states of one of the particles are not known or ignored (traced out). The reduced density matrix is shown theoretically not to be applicable to where the states of one of two entangled particles relevant to the entanglement of the particles are eliminated before any particle detections are made, specifically in the case where the eliminated states had provided which way information to the other particle. In contrast, Cantrell and Scully wrote concerning the use of the reduced density matrix with entangled particles, specifically in EPR: ``If at any time we are asking only about a part (e.g., spin 2 only) of our entire system (e.g., spin 1 and 2 of two entangled particles taken together), we must characterize our system by a reduced density matrix'' (p. 504; Cantrell, C.D. and Scully, M.O. 1978. Physics Reports, 43: 499-508). An experiment is proposed that would test the hypothesis through a delayed choice on the particle whose states relevant to the entanglement can be eliminated, the delayed choice being whether to eliminate these states. If the hypothesis is correct, different distributions (interference or which-way) of the other particle are obtained depending on the delayed choice that is made.

  4. Finite element analysis of grain-matrix micro-cracking in shale within the context of a multiscale modeling approach for fracture (Invited)

    NASA Astrophysics Data System (ADS)

    Regueiro, R. A.; Yu, S.

    2010-12-01

    The paper models grain-scale micro-cracking in shale at grain-matrix interfaces, assuming constituents are composed of quart silt grains and compacted clay matrix for a typical shale. The influence of grain-matrix-grain interaction on micro-crack patterns is investigated. Elasto-plastic pressure-sensitive cohesive-surface models are inserted at grain-matrix interfaces and intra-clay-matrix finite element facets, while a bulk elasto-plasticity model with bifurcation is employed for the clay matrix to compare to the intra-clay-matrix cohesive-surface model. Numerical examples are presented under two-dimensional plane strain condition at small strains. A procedure is proposed to upscale grain-scale micro-cracking to predict macro-fracture nucleation and propagation in shale and other bound particulate materials. It is shown that using cohesive surface elements (CSEs) at all finite element facets in the clay matrix mesh to simulate micro-cracking in the clay matrix leads to mesh-dependent results. Using CSEs at grain-clay-matrix interfaces is physical and not mesh dependent. We also considered using bulk pressure-sensitive elasto-plasticity with bifurcation condition within the clay matrix to attempt to predict onset of localization around grains in the simulations. It was encouraging to see that for both the single grain and multiple grain simulations, the finite element region in the clay matrix meshes where bifurcation was first detected around the grains was nearly the same. This gives us confidence that once a proper post-bifurcation constitutive model is implemented within an embedded discontinuity formulation, micro-cracking nucleation and propagation at the grain-scale in shale can be properly simulated, which will provide the basis for up-scaling to macro-cracks within a multiscale method for fracture in shale. Other items to address in future research are: (i) include transverse isotropy (elastic and plastic) for the bulk clay matrix elasto-plasticity model

  5. Phase-space densities and effects of resonance decays in a hydrodynamic approach to heavy ion collisions

    SciTech Connect

    Akkelin, S.V.; Sinyukov, Yu.M.

    2004-12-01

    A method allowing analysis of the overpopulation of phase space in heavy ion collisions in a model-independent way is proposed within the hydrodynamic approach. It makes it possible to extract a chemical potential of thermal pions at freeze-out, irrespective of the form of freeze-out (isothermal) hypersurface in Minkowski space and transverse flows on it. The contributions of resonance (with masses up to 2 GeV) decays to spectra, interferometry volumes, and phase-space densities are calculated and discussed in detail. The estimates of average phase-space densities and chemical potentials of thermal pions are obtained for SPS and RHIC energies. They demonstrate that multibosonic phenomena at those energies might be considered as a correction factor rather than as a significant physical effect. The analysis of the evolution of the pion average phase-space density in chemically frozen hadron systems shows that it is almost constant or slightly increases with time while the particle density and phase-space density at each space point decreases rapidly during the system's expansion. We found that, unlike the particle density, the average phase-space density has no direct link to the freeze-out criterion and final thermodynamic parameters, being connected rather to the initial phase-space density of hadronic matter formed in relativistic nucleus-nucleus collisions.

  6. One and two quasiparticle state densities in the ESM: Combinatorial approach vs. exact results

    SciTech Connect

    Noy, R.C.; Silvera, M.P.; Martinez, R.P.

    1994-12-31

    An exact method proposed by Zhang and Yang to calculate the effect of Pauli exclusion principle in particle-hole state densities is used to derive closed formulas for one and two quasiparticle state densities. Analytical results are tested against exact combinatorial calculation in the framework of BCS theory using equidistant shell model spectra. Relationship between particle-hole and quasiparticle state densities is discussed.

  7. Broken symmetry approach to density functional calculation of zero field splittings including anisotropic exchange interactions

    SciTech Connect

    Kessler, Eva M. V.; Schmitt, Sebastian; Wüllen, Christoph van

    2013-11-14

    The broken symmetry approach to the calculation of zero field splittings (or magnetic anisotropies) of multinuclear transition metal complexes is further developed. A procedure is suggested how to extract spin Hamiltonian parameters for anisotropic exchange from a set of broken symmetry density functional calculations. For isotropic exchange coupling constants J{sub ij}, the established procedure is retrieved, and anisotropic (or pseudodipolar) exchange coupling tensors D{sub ij} are obtained analogously. This procedure only yields the sum of the individual single-ion zero field splitting tensors D{sub i}. Therefore, a procedure based on localized orbitals has been developed to extract the individual single-ion contributions. With spin Hamiltonian parameters at hand, the zero field splittings of the individual spin multiplets are calculated by an exact diagonalization of the isotropic part, followed by a spin projection done numerically. The method is applied to the binuclear cation [LCr(OH){sub 3}CrL]{sup 3+} (L = 1,4,7-trimethyl-1,4,7-triazanonane) for which experimental zero field splittings for all low-energy spin states are known, and to the single-molecule magnet [Fe{sub 4}(CH{sub 3}C(CH{sub 2}O){sub 3}){sub 2}(dpm){sub 6}] (Hdpm = 2,2,6,6-tetramethylheptane-3,5-dione). In both these 3d compounds, the single-ion tensors mainly come from the spin-orbit interaction. Anisotropic exchange is dominated by the spin-dipolar interaction only for the chromium compound. Despite the rather small isotropic exchange couplings in the iron compound, spin-orbit and spin-dipolar contributions to anisotropic exchange are of similar size here.

  8. Approach to diagnosing celiac disease in patients with low bone mineral density or fragility fractures

    PubMed Central

    Rios, Lorena P.; Khan, Aliya; Sultan, Muhammad; McAssey, Karen; Fouda, Mona A.; Armstrong, David

    2013-01-01

    Abstract Objective To provide clinicians with an update on the diagnosis of celiac disease (CD) and to make recommendations on the indications to screen for CD in patients presenting with low bone mineral density (BMD) or fragility fractures. Quality of evidence A multidisciplinary task force developed clinically relevant questions related to the diagnosis of CD as the basis for a literature search of the MEDLINE, EMBASE, and CENTRAL databases (January 2000 to January 2009) using the key words celiac disease, osteoporosis, osteopenia, low bone mass, and fracture. The existing literature consists of level I and II studies. Main message The estimated prevalence of asymptomatic CD is 2% to 3% in individuals with low BMD. Routine screening for CD is not justified in patients with low BMD. However, targeted screening for CD is recommended for patients who have T-scores of −1.0 or less at the spine or hip, or a history of fragility fractures in association with any CD-related symptoms or conditions; family history of CD; or low urinary calcium levels, vitamin D insufficiency, and raised parathyroid hormone levels despite adequate intake of calcium and vitamin D. Celiac disease testing should be performed while the subject is consuming a gluten-containing diet; initial screening should be performed with human recombinant immunoglobulin (Ig) A tissue transglutaminase or other IgA tissue transglutaminase assays, in association with IgA endomysial antibody immunofluorescence. Duodenal biopsy is necessary to confirm the diagnosis of CD. Human leukocyte antigen typing might assist in confirming or ruling out the diagnosis of CD in cases where serology and histology are discordant. Definitive diagnosis is based on clinical, serologic, and histologic features, combined with a positive response to a gluten-free diet. Conclusion Current evidence does not support routine screening for CD in all patients with low BMD. A targeted case-finding approach is appropriate for patients

  9. Effects of thermal cycling on density, elastic modulus, and vibrational damping in an alumina particulate reinforced aluminum metal matrix composite (Al{sub 2}O{sub 3p}/2014 Al)

    SciTech Connect

    Wolfenden, A.; Tang, H.H.; Chawla, K.; Hermel, T.

    1999-07-01

    The effects of thermal cycling on the mechanical and physical properties, namely, the density, dynamic elastic modulus and vibrational damping, were measured for a particular reinforced metal matrix composite (MMC). The material was made by Duralcan. Specimens were exposed to up thermal cycles from room temperature to 300 C. The density of the material was measured by the Archimedes technique. The dynamic Young`s Modulus and vibrational damping of the material were determined by the piezoelectric ultrasonic composite oscillator technique (PUCOT). The results showed that the density and elastic modulus of the material increased only slightly due to the thermal cycling while the damping increased significantly. An increase in dislocation concentration near the particle/matrix interfaces caused by the thermal cycling could account for the measured results.

  10. Magnetic properties and pairing tendencies of the iron-based superconducting ladder BaFe2S3 : Combined ab initio and density matrix renormalization group study

    NASA Astrophysics Data System (ADS)

    Patel, Niravkumar D.; Nocera, Alberto; Alvarez, Gonzalo; Arita, Ryotaro; Moreo, Adriana; Dagotto, Elbio

    2016-08-01

    The recent discovery of superconductivity under high pressure in the two-leg ladder compound BaFe2S3 [H. Takahashi et al., Nat. Mater. 14, 1008 (2015), 10.1038/nmat4351] opens a broad avenue of research, because it represents the first report of pairing tendencies in a quasi-one-dimensional iron-based high-critical-temperature superconductor. Similarly, as in the case of the cuprates, ladders and chains can be far more accurately studied using many-body techniques and model Hamiltonians than their layered counterparts, particularly if several orbitals are active. In this publication, we derive a two-orbital Hubbard model from first principles that describes individual ladders of BaFe2S3 . The model is studied with the density matrix renormalization group. These first reported results are exciting for two reasons: (i) at half-filling, ferromagnetic order emerges as the dominant magnetic pattern along the rungs of the ladder, and antiferromagnetic order along the legs, in excellent agreement with neutron experiments; and (ii) with hole doping, pairs form in the strong coupling regime, as found by studying the binding energy of two holes doped on the half-filled system. In addition, orbital selective Mott phase characteristics develop with doping, with only one Wannier orbital receiving the hole carriers while the other remains half-filled. These results suggest that the analysis of models for iron-based two-leg ladders could clarify the origin of pairing tendencies and other exotic properties of iron-based high-critical-temperature superconductors in general.

  11. Data analysis techniques, differential cross sections, and spin density matrix elements for the reaction γp → Φp

    SciTech Connect

    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.; Watts, D. P.; Zachariou, N.; Zana, L.; Zhang, J.; Zhao, Z. W.; Zonta, I.

    2014-05-27

    High-statistics measurements of differential cross sections and spin density matrix elements for the reaction γ p → 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 → K0SK0L) KK̄ 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-mode, respectively. Possible effects from K⁺Λ* channels with pKK̄ 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.

  12. Parametrization of the two-electron reduced density matrix for its direct calculation without the many-electron wave function: Generalizations and applications

    SciTech Connect

    Mazziotti, David A.

    2010-06-15

    An improved parametrization of the two-electron reduced density matrix (2-RDM) [D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008)] was recently shown to yield energies and properties that are markedly better than those calculated by traditional ab initio methods of similar computational scaling. In this paper a family of such energy functionals, generalizing the ones obtained previously, is derived through the use of (i) p-particle contraction relations based on the contraction of the cumulant expansions of p-particle RDMs and (ii) Cauchy-Schwarz relations that arise from an important set of N-representability constraints known as the two-positivity conditions. The 2-RDMs are explicitly parameterized in terms of the first-order part of the cumulant 2-RDM and, for the inclusion of single excitations, a second-order part of the 1-RDM. In contrast to earlier formulations based on the coefficients from configuration interaction with single and double excitations (CISD), the cumulant-based parametric 2-RDM methods, from the properties of cumulants, are rigorously size extensive. We also show that writing the energy functionals in terms of correlated 1-RDMs and cumulant 2-RDMs reduces the computational cost of the parametric 2-RDM methods to that of CISD. Applications are made to ground-state energies of several molecules, equilibrium bond distances, and frequencies of HF, F{sub 2}, and CO, the relative energy of the cis and trans isomers of HO{sub 3}{sup -}, and the HCN-HNC isomerization reaction. For bond breaking in hydrogen fluoride the improved and more efficient parametric 2-RDM methods yield energies with similar accuracies at both equilibrium and nonequilibrium geometries in 6-31G** and polarized valence quadruple-{zeta} basis sets. Computed 2-RDMs very nearly satisfy well-known N-representability conditions.

  13. Data analysis techniques, differential cross sections, and spin density matrix elements for the reaction γp → Φp

    DOE PAGESBeta

    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.; et al

    2014-05-27

    High-statistics measurements of differential cross sections and spin density matrix elements for the reaction γ p → 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 → K0SK0L) KK̄ decay modes of themore » 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-mode, respectively. Possible effects from K⁺Λ* channels with pKK̄ 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.« less

  14. Intermolecular forces and nonbonded interactions: Superoperator nonlinear time-dependent density-functional-theory response approach

    SciTech Connect

    Harbola, Upendra; Mukamel, Shaul

    2004-11-01

    Electrostatic and dispersive interactions of polarizable molecules are expressed in terms of generalized (nonretarded) charge-density response functions of the isolated molecules, which in turn are expanded using the collective electronic oscillator (CEO) eigenmodes of linearized time-dependent density-functional theory. Closed expressions for the intermolecular energy are derived to sixth order in charge fluctuation amplitudes.

  15. Promoting 6th Graders' Understanding of Density: A Computer Modeling Approach. Technical Report 86-5.

    ERIC Educational Resources Information Center

    Smith, Carol; And Others

    The concept of the density of a material has an important role in elementary and secondary school science curricula, but it is a difficult concept to grasp. This project explores why this should be and whether there are some simpler, more accessible notions which can serve as the basis for building a concept of density in students' minds during…

  16. A Coordinated Approach to Curricular Review and Development in Undergraduate Geoscience Programs: Using a Matrix to Identify and Track Skills and Skill Development

    NASA Astrophysics Data System (ADS)

    MacDonald, R.; Savina, M. E.

    2003-12-01

    One approach to curriculum review and development is to construct a matrix of the desired skills versus courses in the departmental curriculum. The matrix approach requires faculty to articulate their goals, identify specific skills, and assess where in the curriculum students will learn and practice these skills and where there are major skills gaps. Faculty members in the Geology Department at Carleton College developed a matrix of skills covered in geology courses with the following objectives: 1) Geology majors should begin their "senior integrative exercise" having practiced multiple times all of the formal steps in the research process (recognizing problems, writing proposals, carrying out a project, reporting a project in several ways); 2) Geology majors should learn and practice a variety of professional and life skills life (e.g. computer skills, field skills, lab skills, and interpretive skills).The matrix was used to identify where in the curriculum various research methods and skills were addressed and to map potential student experiences to the objectives. In Carleton's non-hierarchical curriculum, the matrix was used to verify that students have many opportunities to practice research and life skills regardless of the path they take to completion of the major. In William and Mary's more structured curriculum, the matrix was used to ensure that skills build upon each other from course to course. Faculty members in the Geology Department at the College of William and Mary first used this approach to focus on teaching quantitative skills across the geology curriculum, and later used it in terms of teaching research, communication, and information literacy skills. After articulating goals and skills, faculty members in both departments developed more specific skill lists within each category of skills, then described the current assignments and activities in each course relative to the specific components of the matrix and discussed whether to add

  17. THE COLUMN DENSITY VARIANCE IN TURBULENT INTERSTELLAR MEDIA: A FRACTAL MODEL APPROACH

    SciTech Connect

    Seon, Kwang-Il

    2012-12-20

    Fractional Brownian motion structures are used to investigate the dependency of column density variance ({sigma}{sup 2}{sub lnN}) in the turbulent interstellar medium on the variance of three-dimensional density ({sigma}{sup 2}{sub ln{rho}}) and the power-law slope of the density power spectrum. We provide quantitative expressions to infer the three-dimensional density variance, which is not directly observable, from the observable column density variance and spectral slope. We also investigate the relationship between the column density variance and sonic Mach number (M{sub s}) in the hydrodynamic (HD) regime by assuming the spectral slope and density variance to be functions of sonic Mach number, as obtained from the HD turbulence simulations. They are related by the expression {sigma}{sup 2}{sub lnN} = A{sigma}{sub ln{rho}} {sup 2} = Aln (1 + b {sup 2} M{sup 2}{sub s}), suggested by Burkhart and Lazarian for the magnetohydrodynamic case. The proportional constant A varies from Almost-Equal-To 0.2 to Almost-Equal-To 0.4 in the HD regime as the turbulence forcing parameter b increases from 1/3 (purely solenoidal forcing) to 1 (purely compressive forcing). It is also discussed that the parameter A is lowered in the presence of a magnetic field.

  18. densityCut: an efficient and versatile topological approach for automatic clustering of biological data

    PubMed Central

    Ding, Jiarui; Shah, Sohrab; Condon, Anne

    2016-01-01

    Motivation: Many biological data processing problems can be formalized as clustering problems to partition data points into sensible and biologically interpretable groups. Results: This article introduces densityCut, a novel density-based clustering algorithm, which is both time- and space-efficient and proceeds as follows: densityCut first roughly estimates the densities of data points from a K-nearest neighbour graph and then refines the densities via a random walk. A cluster consists of points falling into the basin of attraction of an estimated mode of the underlining density function. A post-processing step merges clusters and generates a hierarchical cluster tree. The number of clusters is selected from the most stable clustering in the hierarchical cluster tree. Experimental results on ten synthetic benchmark datasets and two microarray gene expression datasets demonstrate that densityCut performs better than state-of-the-art algorithms for clustering biological datasets. For applications, we focus on the recent cancer mutation clustering and single cell data analyses, namely to cluster variant allele frequencies of somatic mutations to reveal clonal architectures of individual tumours, to cluster single-cell gene expression data to uncover cell population compositions, and to cluster single-cell mass cytometry data to detect communities of cells of the same functional states or types. densityCut performs better than competing algorithms and is scalable to large datasets. Availability and Implementation: Data and the densityCut R package is available from https://bitbucket.org/jerry00/densitycut_dev. Contact: condon@cs.ubc.ca or sshah@bccrc.ca or jiaruid@cs.ubc.ca Supplementary information: Supplementary data are available at Bioinformatics online. PMID:27153661

  19. Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes

    SciTech Connect

    Kowalczyk, T.; Yost, S. R.; Van Voorhis, T.

    2010-01-01

    This paper assesses the accuracy of the ΔSCF method for computing low-lying HOMO→LUMO transitions in organic dye molecules. For a test set of vertical excitation energies of 16 chromophores, surprisingly similar accuracy is observed for time-dependent density functional theory and for ΔSCF density functional theory. In light of this performance, we reconsider the ad hoc ΔSCF prescription and demonstrate that it formally obtains the exact stationary density within the adiabatic approximation, partially justifying its use. The relative merits and future prospects of ΔSCF for simulating individual excited states are discussed.

  20. An innovative thermal system approach significantly increases system reliability and power and packaging densities

    SciTech Connect

    Burns, K.K.; Alexander, R.; Burns, J.R.

    1996-12-31

    An innovative self-contained active cooling system for electronic products, which increases power and packaging densities and improves reliability, was investigated. The cooling technology uses low cost, readily available, and reliable components. While this thermal control method can be applied to many applications, a simple power system cooling application will be demonstrated. The application demonstrates increased power density of a common 48 Vdc to 5Vdc high density DC-DC power converter module having standard dimensions of 2.4in.x4.6in.x0.5in. An increase in power density from 50W/in{sup 3} to over 80W/in{sup 3} was realized. In addition, significantly high calculated MTBF, from 300K hours to greater than 3M hours, was realized with low temperature operation.