Long-range analysis of density fitting in extended systems

NASA Astrophysics Data System (ADS)

Varga, Scarontefan

Density fitting scheme is analyzed for the Coulomb problem in extended systems from the correctness of long-range behavior point of view. We show that for the correct cancellation of divergent long-range Coulomb terms it is crucial for the density fitting scheme to reproduce the overlap matrix exactly. It is demonstrated that from all possible fitting metric choices the Coulomb metric is the only one which inherently preserves the overlap matrix for infinite systems with translational periodicity. Moreover, we show that by a small additional effort any non-Coulomb metric fit can be made overlap-preserving as well. The problem is analyzed for both ordinary and Poisson basis set choices.

Engine materials characterization and damage monitoring by using x ray technologies

NASA Technical Reports Server (NTRS)

Baaklini, George Y.

1993-01-01

X ray attenuation measurement systems that are capable of characterizing density variations in monolithic ceramics and damage due to processing and/or mechanical testing in ceramic and intermetallic matrix composites are developed and applied. Noninvasive monitoring of damage accumulation and failure sequences in ceramic matrix composites is used during room-temperature tensile testing. This work resulted in the development of a point-scan digital radiography system and an in situ x ray material testing system. The former is used to characterize silicon carbide and silicon nitride specimens, and the latter is used to image the failure behavior of silicon-carbide-fiber-reinforced, reaction-bonded silicon nitride matrix composites. State-of-the-art x ray computed tomography is investigated to determine its capabilities and limitations in characterizing density variations of subscale engine components (e.g., a silicon carbide rotor, a silicon nitride blade, and a silicon-carbide-fiber-reinforced beta titanium matrix rod, rotor, and ring). Microfocus radiography, conventional radiography, scanning acoustic microscopy, and metallography are used to substantiate the x ray computed tomography findings. Point-scan digital radiography is a viable technique for characterizing density variations in monolithic ceramic specimens. But it is very limited and time consuming in characterizing ceramic matrix composites. Precise x ray attenuation measurements, reflecting minute density variations, are achieved by photon counting and by using microcollimators at the source and the detector. X ray computed tomography is found to be a unique x ray attenuation measurement technique capable of providing cross-sectional spatial density information in monolithic ceramics and metal matrix composites. X ray computed tomography is proven to accelerate generic composite component development. Radiographic evaluation before, during, and after loading shows the effect of preexisting volume flaws on the fracture behavior of composites. Results from one-, three-, five-, and eight-ply ceramic composite specimens show that x ray film radiography can monitor damage accumulation during tensile loading. Matrix cracking, fiber-matrix debonding, fiber bridging, and fiber pullout are imaged throughout the tensile loading of the specimens. In situ film radiography is found to be a practical technique for estimating interfacial shear strength between the silicon carbide fibers and the reaction-bonded silicon nitride matrix. It is concluded that pretest, in situ, and post-test x ray imaging can provide greater understanding of ceramic matrix composite mechanical behavior.

Thermodynamic properties of water in confined environments: a Monte Carlo study

NASA Astrophysics Data System (ADS)

Gladovic, Martin; Bren, Urban; Urbic, Tomaž

2018-05-01

Monte Carlo simulations of Mercedes-Benz water in a crowded environment were performed. The simulated systems are representative of both composite, porous or sintered materials and living cells with typical matrix packings. We studied the influence of overall temperature as well as the density and size of matrix particles on water density, particle distributions, hydrogen bond formation and thermodynamic quantities. Interestingly, temperature and space occupancy of matrix exhibit a similar effect on water properties following the competition between the kinetic and the potential energy of the system, whereby temperature increases the kinetic and matrix packing decreases the potential contribution. A novel thermodynamic decomposition approach was applied to gain insight into individual contributions of different types of inter-particle interactions. This decomposition proved to be useful and in good agreement with the total thermodynamic quantities especially at higher temperatures and matrix packings, where higher-order potential-energy mixing terms lose their importance.

Density-matrix description of heteronuclear decoupling in A mX n systems

NASA Astrophysics Data System (ADS)

McClung, R. E. D.; John, Boban K.

A detailed investigation of the effects of ordinary noise decoupling and spherical randomization decoupling on the elements of the density matrix for A mX n spin systems is presented. The elements are shown to reach steady-state values in the rotating frame of the decoupled nuclei when the decoupling field is strong and is applied for a sufficient time interval. The steady-state values are found to be linear combinations of the density-matrix elements at the beginning of the decoupling period, and often involve mixing of populations with multiple-quantum coherences, and mixing of the perpendicular components of the magnetization with higher coherences. This description of decoupling is shown to account for the "illusions" of spin decoupling in 2D gated-decoupler 13C J-resolved spectra reported by Levitt et al.

Optimization of metabolite detection by quantum mechanics simulations in magnetic resonance spectroscopy.

PubMed

Gambarota, Giulio

2017-07-15

Magnetic resonance spectroscopy (MRS) is a well established modality for investigating tissue metabolism in vivo. In recent years, many efforts by the scientific community have been directed towards the improvement of metabolite detection and quantitation. Quantum mechanics simulations allow for investigations of the MR signal behaviour of metabolites; thus, they provide an essential tool in the optimization of metabolite detection. In this review, we will examine quantum mechanics simulations based on the density matrix formalism. The density matrix was introduced by von Neumann in 1927 to take into account statistical effects within the theory of quantum mechanics. We will discuss the main steps of the density matrix simulation of an arbitrary spin system and show some examples for the strongly coupled two spin system. Copyright © 2016 Elsevier Inc. All rights reserved.

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

PubMed

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

2018-03-21

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

Generalization of the Kohn-Sham system that can represent arbitrary one-electron density matrices

DOE PAGES

Hubertus J. J. van Dam

2016-04-27

Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of noninteracting particles, is the workhorse of the theory. The particular form of the Kohn-Sham wave function admits only idempotent one-electron density matrices whereas wave functions of correlated electrons in post-Hartree-Fock methods invariably have fractional occupation numbers. Here we show that by generalizing the orbital concept and introducing a suitable dot product as well as a probability density, a noninteracting system can be chosen that can represent the one-electron density matrix of any system, even one with fractionalmore » occupation numbers. This fictitious system ensures that the exact electron density is accessible within density functional theory. It can also serve as the basis for reduced density matrix functional theory. Moreover, to aid the analysis of the results the orbitals may be assigned energies from a mean-field Hamiltonian. This produces energy levels that are akin to Hartree-Fock orbital energies such that conventional analyses based on Koopmans' theorem are available. Lastly, this system is convenient in formalisms that depend on creation and annihilation operators as they are trivially applied to single-determinant wave functions.« less

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.

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

Parrish, Robert M.; Liu, Fang; Martínez, Todd J., E-mail: toddjmartinez@gmail.com

We formulate self-consistent field (SCF) theory in terms of an interaction picture where the working variable is the difference density matrix between the true system and a corresponding superposition of atomic densities. As the difference density matrix directly represents the electronic deformations inherent in chemical bonding, this “difference self-consistent field (dSCF)” picture provides a number of significant conceptual and computational advantages. We show that this allows for a stable and efficient dSCF iterative procedure with wholly single-precision Coulomb and exchange matrix builds. We also show that the dSCF iterative procedure can be performed with aggressive screening of the pair space.more » These approximations are tested and found to be accurate for systems with up to 1860 atoms and >10 000 basis functions, providing for immediate overall speedups of up to 70% in the heavily optimized TERACHEM SCF implementation.« less

The density-matrix renormalization group: a short introduction.

PubMed

Schollwöck, Ulrich

2011-07-13

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

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

PubMed

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

2010-01-14

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

Generalized Pauli constraints in reduced density matrix functional theory.

PubMed

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

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.

Excitation energies from range-separated time-dependent density and density matrix functional theory.

PubMed

Pernal, Katarzyna

2012-05-14

Time-dependent density functional theory (TD-DFT) in the adiabatic formulation exhibits known failures when applied to predicting excitation energies. One of them is the lack of the doubly excited configurations. On the other hand, the time-dependent theory based on a one-electron reduced density matrix functional (time-dependent density matrix functional theory, TD-DMFT) has proven accurate in determining single and double excitations of H(2) molecule if the exact functional is employed in the adiabatic approximation. We propose a new approach for computing excited state energies that relies on functionals of electron density and one-electron reduced density matrix, where the latter is applied in the long-range region of electron-electron interactions. A similar approach has been recently successfully employed in predicting ground state potential energy curves of diatomic molecules even in the dissociation limit, where static correlation effects are dominating. In the paper, a time-dependent functional theory based on the range-separation of electronic interaction operator is rigorously formulated. To turn the approach into a practical scheme the adiabatic approximation is proposed for the short- and long-range components of the coupling matrix present in the linear response equations. In the end, the problem of finding excitation energies is turned into an eigenproblem for a symmetric matrix. Assignment of obtained excitations is discussed and it is shown how to identify double excitations from the analysis of approximate transition density matrix elements. The proposed method used with the short-range local density approximation (srLDA) and the long-range Buijse-Baerends density matrix functional (lrBB) is applied to H(2) molecule (at equilibrium geometry and in the dissociation limit) and to Be atom. The method accounts for double excitations in the investigated systems but, unfortunately, the accuracy of some of them is poor. The quality of the other excitations is in general much better than that offered by TD-DFT-LDA or TD-DMFT-BB approximations if the range-separation parameter is properly chosen. The latter remains an open problem.

Neural network based feed-forward high density associative memory

NASA Technical Reports Server (NTRS)

Daud, T.; Moopenn, A.; Lamb, J. L.; Ramesham, R.; Thakoor, A. P.

1987-01-01

A novel thin film approach to neural-network-based high-density associative memory is described. The information is stored locally in a memory matrix of passive, nonvolatile, binary connection elements with a potential to achieve a storage density of 10 to the 9th bits/sq cm. Microswitches based on memory switching in thin film hydrogenated amorphous silicon, and alternatively in manganese oxide, have been used as programmable read-only memory elements. Low-energy switching has been ascertained in both these materials. Fabrication and testing of memory matrix is described. High-speed associative recall approaching 10 to the 7th bits/sec and high storage capacity in such a connection matrix memory system is also described.

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

NASA Astrophysics Data System (ADS)

Schmitteckert, Peter

2018-04-01

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

Decoherence in quantum lossy systems: superoperator and matrix techniques

NASA Astrophysics Data System (ADS)

Yazdanpanah, Navid; Tavassoly, Mohammad Kazem; Moya-Cessa, Hector Manuel

2017-06-01

Due to the unavoidably dissipative interaction between quantum systems with their environments, the decoherence flows inevitably into the systems. Therefore, to achieve a better understanding on how decoherence affects on the damped systems, a fundamental investigation of master equation seems to be required. In this regard, finding out the missed information which has been lost due to irreversibly of the dissipative systems, is also of practical importance in quantum information science. Motivating by these facts, in this work we want to use superoperator and matrix techniques, by which we are able to illustrate two methods to obtain the explicit form of density operators corresponding to damped systems at arbitrary temperature T ≥ 0. To establish the potential abilities of the suggested methods, we apply them to deduce the density operator of some practical well-known quantum systems. Using the superoperator techniques, at first we obtain the density operator of a damped system which includes a qubit interacting with a single-mode quantized field within an optical cavity. As the second system, we study the decoherence of a quantized field within an optical damped cavity. We also use our proposed matrix method to study the decoherence of a system which includes two qubits in the interaction with each other via dipole-dipole interaction and at the same time with a quantized field in a lossy cavity. The influences of dissipation on the decoherence of dynamical properties of these systems are also numerically investigated. At last, the advantages of the proposed superoperator techniques in comparison with matrix method are explained.

Thalamocortical and intracortical laminar connectivity determines sleep spindle properties.

PubMed

Krishnan, Giri P; Rosen, Burke Q; Chen, Jen-Yung; Muller, Lyle; Sejnowski, Terrence J; Cash, Sydney S; Halgren, Eric; Bazhenov, Maxim

2018-06-27

Sleep spindles are brief oscillatory events during non-rapid eye movement (NREM) sleep. Spindle density and synchronization properties are different in MEG versus EEG recordings in humans and also vary with learning performance, suggesting spindle involvement in memory consolidation. Here, using computational models, we identified network mechanisms that may explain differences in spindle properties across cortical structures. First, we report that differences in spindle occurrence between MEG and EEG data may arise from the contrasting properties of the core and matrix thalamocortical systems. The matrix system, projecting superficially, has wider thalamocortical fanout compared to the core system, which projects to middle layers, and requires the recruitment of a larger population of neurons to initiate a spindle. This property was sufficient to explain lower spindle density and higher spatial synchrony of spindles in the superficial cortical layers, as observed in the EEG signal. In contrast, spindles in the core system occurred more frequently but less synchronously, as observed in the MEG recordings. Furthermore, consistent with human recordings, in the model, spindles occurred independently in the core system but the matrix system spindles commonly co-occurred with core spindles. We also found that the intracortical excitatory connections from layer III/IV to layer V promote spindle propagation from the core to the matrix system, leading to widespread spindle activity. Our study predicts that plasticity of intra- and inter-cortical connectivity can potentially be a mechanism for increased spindle density as has been observed during learning.

Watching excitons move: the time-dependent transition density matrix

NASA Astrophysics Data System (ADS)

Ullrich, Carsten

2012-02-01

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

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

NASA Technical Reports Server (NTRS)

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

1993-01-01

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

Exchange-correlation approximations for reduced-density-matrix-functional theory at finite temperature: Capturing magnetic phase transitions in the homogeneous electron gas

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

Baldsiefen, Tim; Cangi, Attila; Eich, F. G.

Here, we derive an intrinsically temperature-dependent approximation to the correlation grand potential for many-electron systems in thermodynamical equilibrium in the context of finite-temperature reduced-density-matrix-functional theory (FT-RDMFT). We demonstrate its accuracy by calculating the magnetic phase diagram of the homogeneous electron gas. We compare it to known limits from highly accurate quantum Monte Carlo calculations as well as to phase diagrams obtained within existing exchange-correlation approximations from density functional theory and zero-temperature RDMFT.

Exchange-correlation approximations for reduced-density-matrix-functional theory at finite temperature: Capturing magnetic phase transitions in the homogeneous electron gas

DOE PAGES

Baldsiefen, Tim; Cangi, Attila; Eich, F. G.; ...

2017-12-18

Here, we derive an intrinsically temperature-dependent approximation to the correlation grand potential for many-electron systems in thermodynamical equilibrium in the context of finite-temperature reduced-density-matrix-functional theory (FT-RDMFT). We demonstrate its accuracy by calculating the magnetic phase diagram of the homogeneous electron gas. We compare it to known limits from highly accurate quantum Monte Carlo calculations as well as to phase diagrams obtained within existing exchange-correlation approximations from density functional theory and zero-temperature RDMFT.

Quadratic canonical transformation theory and higher order density matrices.

PubMed

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

2009-03-28

Canonical transformation (CT) theory provides a rigorously size-extensive description of dynamic correlation in multireference systems, with an accuracy superior to and cost scaling lower than complete active space second order perturbation theory. Here we expand our previous theory by investigating (i) a commutator approximation that is applied at quadratic, as opposed to linear, order in the effective Hamiltonian, and (ii) incorporation of the three-body reduced density matrix in the operator and density matrix decompositions. The quadratic commutator approximation improves CT's accuracy when used with a single-determinant reference, repairing the previous formal disadvantage of the single-reference linear CT theory relative to singles and doubles coupled cluster theory. Calculations on the BH and HF binding curves confirm this improvement. In multireference systems, the three-body reduced density matrix increases the overall accuracy of the CT theory. Tests on the H(2)O and N(2) binding curves yield results highly competitive with expensive state-of-the-art multireference methods, such as the multireference Davidson-corrected configuration interaction (MRCI+Q), averaged coupled pair functional, and averaged quadratic coupled cluster theories.

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

Malone, Fionn D., E-mail: f.malone13@imperial.ac.uk; Lee, D. K. K.; Foulkes, W. M. C.

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 ourmore » results to previous work where possible.« less

Low complexity Reed-Solomon-based low-density parity-check design for software defined optical transmission system based on adaptive puncturing decoding algorithm

NASA Astrophysics Data System (ADS)

Pan, Xiaolong; Liu, Bo; Zheng, Jianglong; Tian, Qinghua

2016-08-01

We propose and demonstrate a low complexity Reed-Solomon-based low-density parity-check (RS-LDPC) code with adaptive puncturing decoding algorithm for elastic optical transmission system. Partial received codes and the relevant column in parity-check matrix can be punctured to reduce the calculation complexity by adaptive parity-check matrix during decoding process. The results show that the complexity of the proposed decoding algorithm is reduced by 30% compared with the regular RS-LDPC system. The optimized code rate of the RS-LDPC code can be obtained after five times iteration.

Entanglement classification in the noninteracting Fermi gas

NASA Astrophysics Data System (ADS)

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

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

Computing the Density Matrix in Electronic Structure Theory on Graphics Processing Units.

PubMed

Cawkwell, M J; Sanville, E J; Mniszewski, S M; Niklasson, Anders M N

2012-11-13

The self-consistent solution of a Schrödinger-like equation for the density matrix is a critical and computationally demanding step in quantum-based models of interatomic bonding. This step was tackled historically via the diagonalization of the Hamiltonian. We have investigated the performance and accuracy of the second-order spectral projection (SP2) algorithm for the computation of the density matrix via a recursive expansion of the Fermi operator in a series of generalized matrix-matrix multiplications. We demonstrate that owing to its simplicity, the SP2 algorithm [Niklasson, A. M. N. Phys. Rev. B2002, 66, 155115] is exceptionally well suited to implementation on graphics processing units (GPUs). The performance in double and single precision arithmetic of a hybrid GPU/central processing unit (CPU) and full GPU implementation of the SP2 algorithm exceed those of a CPU-only implementation of the SP2 algorithm and traditional matrix diagonalization when the dimensions of the matrices exceed about 2000 × 2000. Padding schemes for arrays allocated in the GPU memory that optimize the performance of the CUBLAS implementations of the level 3 BLAS DGEMM and SGEMM subroutines for generalized matrix-matrix multiplications are described in detail. The analysis of the relative performance of the hybrid CPU/GPU and full GPU implementations indicate that the transfer of arrays between the GPU and CPU constitutes only a small fraction of the total computation time. The errors measured in the self-consistent density matrices computed using the SP2 algorithm are generally smaller than those measured in matrices computed via diagonalization. Furthermore, the errors in the density matrices computed using the SP2 algorithm do not exhibit any dependence of system size, whereas the errors increase linearly with the number of orbitals when diagonalization is employed.

A new approach for the calculation of response spectral density of a linear stationary random multidegree of freedom system

NASA Astrophysics Data System (ADS)

Sharan, A. M.; Sankar, S.; Sankar, T. S.

1982-08-01

A new approach for the calculation of response spectral density for a linear stationary random multidegree of freedom system is presented. The method is based on modifying the stochastic dynamic equations of the system by using a set of auxiliary variables. The response spectral density matrix obtained by using this new approach contains the spectral densities and the cross-spectral densities of the system generalized displacements and velocities. The new method requires significantly less computation time as compared to the conventional method for calculating response spectral densities. Two numerical examples are presented to compare quantitatively the computation time.

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

2015-09-08

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

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

NASA Astrophysics Data System (ADS)

Mascarenhas, Eduardo; Flayac, Hugo; Savona, Vincenzo

2015-08-01

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

Density matrix embedding in an antisymmetrized geminal power bath

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

Tsuchimochi, Takashi; Welborn, Matthew; Van Voorhis, Troy, E-mail: tvan@mit.edu

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 correlationmore » 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.« less

Mechanisms of monoclonal antibody stabilization and release from silk biomaterials

PubMed Central

Guziewicz, Nicholas A.; Massetti, Andrew J.; Perez-Ramirez, Bernardo J.; Kaplan, David L.

2013-01-01

The availability of stabilization and sustained delivery systems for antibody therapeutics remains a major clinical challenge, despite the growing development of antibodies for a wide range of therapeutic applications due to their specificity and efficacy. A mechanistic understanding of protein-matrix interactions is critical for the development of such systems and is currently lacking as a mode to guide the field. We report mechanistic insight to address this need by using well-defined matrices based on silk gels, in combination with a monoclonal antibody. Variables including antibody loading, matrix density, charge interactions, hydrophobicity and water access were assessed to clarify mechanisms involved in the release of antibody from the biomaterial matrix. The results indicate that antibody release is primarily governed by hydrophobic interactions and hydration resistance, which are controlled by silk matrix chemistry, peptide domain distribution and protein density. Secondary ionic repulsions are also critical in antibody stabilization and release. Matrix modification by free methionine incorporation was found to be an effective strategy for mitigating encapsulation induced antibody oxidation. Additionally, these studies highlight a characterization approach to improve the understanding and development of other protein sustained delivery systems, with broad applicability to the rapidly developing monoclonal antibody field. PMID:23859659

Path Integrals for Electronic Densities, Reactivity Indices, and Localization Functions in Quantum Systems

PubMed Central

Putz, Mihai V.

2009-01-01

The density matrix theory, the ancestor of density functional theory, provides the immediate framework for Path Integral (PI) development, allowing the canonical density be extended for the many-electronic systems through the density functional closure relationship. Yet, the use of path integral formalism for electronic density prescription presents several advantages: assures the inner quantum mechanical description of the system by parameterized paths; averages the quantum fluctuations; behaves as the propagator for time-space evolution of quantum information; resembles Schrödinger equation; allows quantum statistical description of the system through partition function computing. In this framework, four levels of path integral formalism were presented: the Feynman quantum mechanical, the semiclassical, the Feynman-Kleinert effective classical, and the Fokker-Planck non-equilibrium ones. In each case the density matrix or/and the canonical density were rigorously defined and presented. The practical specializations for quantum free and harmonic motions, for statistical high and low temperature limits, the smearing justification for the Bohr’s quantum stability postulate with the paradigmatic Hydrogen atomic excursion, along the quantum chemical calculation of semiclassical electronegativity and hardness, of chemical action and Mulliken electronegativity, as well as by the Markovian generalizations of Becke-Edgecombe electronic focalization functions – all advocate for the reliability of assuming PI formalism of quantum mechanics as a versatile one, suited for analytically and/or computationally modeling of a variety of fundamental physical and chemical reactivity concepts characterizing the (density driving) many-electronic systems. PMID:20087467

Path integrals for electronic densities, reactivity indices, and localization functions in quantum systems.

PubMed

Putz, Mihai V

2009-11-10

The density matrix theory, the ancestor of density functional theory, provides the immediate framework for Path Integral (PI) development, allowing the canonical density be extended for the many-electronic systems through the density functional closure relationship. Yet, the use of path integral formalism for electronic density prescription presents several advantages: assures the inner quantum mechanical description of the system by parameterized paths; averages the quantum fluctuations; behaves as the propagator for time-space evolution of quantum information; resembles Schrödinger equation; allows quantum statistical description of the system through partition function computing. In this framework, four levels of path integral formalism were presented: the Feynman quantum mechanical, the semiclassical, the Feynman-Kleinert effective classical, and the Fokker-Planck non-equilibrium ones. In each case the density matrix or/and the canonical density were rigorously defined and presented. The practical specializations for quantum free and harmonic motions, for statistical high and low temperature limits, the smearing justification for the Bohr's quantum stability postulate with the paradigmatic Hydrogen atomic excursion, along the quantum chemical calculation of semiclassical electronegativity and hardness, of chemical action and Mulliken electronegativity, as well as by the Markovian generalizations of Becke-Edgecombe electronic focalization functions - all advocate for the reliability of assuming PI formalism of quantum mechanics as a versatile one, suited for analytically and/or computationally modeling of a variety of fundamental physical and chemical reactivity concepts characterizing the (density driving) many-electronic systems.

Variational second order density matrix study of F3-: importance of subspace constraints for size-consistency.

PubMed

van Aggelen, Helen; Verstichel, Brecht; Bultinck, Patrick; Van Neck, Dimitri; Ayers, Paul W; Cooper, David L

2011-02-07

Variational second order density matrix theory under "two-positivity" constraints tends to dissociate molecules into unphysical fractionally charged products with too low energies. We aim to construct a qualitatively correct potential energy surface for F(3)(-) by applying subspace energy constraints on mono- and diatomic subspaces of the molecular basis space. Monoatomic subspace constraints do not guarantee correct dissociation: the constraints are thus geometry dependent. Furthermore, the number of subspace constraints needed for correct dissociation does not grow linearly with the number of atoms. The subspace constraints do impose correct chemical properties in the dissociation limit and size-consistency, but the structure of the resulting second order density matrix method does not exactly correspond to a system of noninteracting units.

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. Copyright © 2015 The Authors. Published by Elsevier B.V. All rights reserved.

Does a Single Eigenstate Encode the Full Hamiltonian?

NASA Astrophysics Data System (ADS)

Garrison, James R.; Grover, Tarun

2018-04-01

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

The open quantum Brownian motions

NASA Astrophysics Data System (ADS)

Bauer, Michel; Bernard, Denis; Tilloy, Antoine

2014-09-01

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

Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set

NASA Astrophysics Data System (ADS)

Oberhofer, Harald; Blumberger, Jochen

2010-12-01

We present a plane wave basis set implementation for the calculation of electronic coupling matrix elements of electron transfer reactions within the framework of constrained density functional theory (CDFT). Following the work of Wu and Van Voorhis [J. Chem. Phys. 125, 164105 (2006)], the diabatic wavefunctions are approximated by the Kohn-Sham determinants obtained from CDFT calculations, and the coupling matrix element calculated by an efficient integration scheme. Our results for intermolecular electron transfer in small systems agree very well with high-level ab initio calculations based on generalized Mulliken-Hush theory, and with previous local basis set CDFT calculations. The effect of thermal fluctuations on the coupling matrix element is demonstrated for intramolecular electron transfer in the tetrathiafulvalene-diquinone (Q-TTF-Q-) anion. Sampling the electronic coupling along density functional based molecular dynamics trajectories, we find that thermal fluctuations, in particular the slow bending motion of the molecule, can lead to changes in the instantaneous electron transfer rate by more than an order of magnitude. The thermal average, ( {< {| {H_ab } |^2 } > } )^{1/2} = 6.7 {mH}, is significantly higher than the value obtained for the minimum energy structure, | {H_ab } | = 3.8 {mH}. While CDFT in combination with generalized gradient approximation (GGA) functionals describes the intermolecular electron transfer in the studied systems well, exact exchange is required for Q-TTF-Q- in order to obtain coupling matrix elements in agreement with experiment (3.9 mH). The implementation presented opens up the possibility to compute electronic coupling matrix elements for extended systems where donor, acceptor, and the environment are treated at the quantum mechanical (QM) level.

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.

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

NASA Astrophysics Data System (ADS)

Bischoff, Jan-Moritz; Jeckelmann, Eric

2017-11-01

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

Linear-response time-dependent density-functional theory with pairing fields.

PubMed

Peng, Degao; van Aggelen, Helen; Yang, Yang; Yang, Weitao

2014-05-14

Recent development in particle-particle random phase approximation (pp-RPA) broadens the perspective on ground state correlation energies [H. van Aggelen, Y. Yang, and W. Yang, Phys. Rev. A 88, 030501 (2013), Y. Yang, H. van Aggelen, S. N. Steinmann, D. Peng, and W. Yang, J. Chem. Phys. 139, 174110 (2013); D. Peng, S. N. Steinmann, H. van Aggelen, and W. Yang, J. Chem. Phys. 139, 104112 (2013)] and N ± 2 excitation energies [Y. Yang, H. van Aggelen, and W. Yang, J. Chem. Phys. 139, 224105 (2013)]. So far Hartree-Fock and approximated density-functional orbitals have been utilized to evaluate the pp-RPA equation. In this paper, to further explore the fundamentals and the potential use of pairing matrix dependent functionals, we present the linear-response time-dependent density-functional theory with pairing fields with both adiabatic and frequency-dependent kernels. This theory is related to the density-functional theory and time-dependent density-functional theory for superconductors, but is applied to normal non-superconducting systems for our purpose. Due to the lack of the proof of the one-to-one mapping between the pairing matrix and the pairing field for time-dependent systems, the linear-response theory is established based on the representability assumption of the pairing matrix. The linear response theory justifies the use of approximated density-functionals in the pp-RPA equation. This work sets the fundamentals for future density-functional development to enhance the description of ground state correlation energies and N ± 2 excitation energies.

Time-dependent transition density matrix for visualizing charge-transfer excitations in photoexcited organic donor-acceptor systems

NASA Astrophysics Data System (ADS)

Li, Yonghui; Ullrich, Carsten

2013-03-01

The time-dependent transition density matrix (TDM) is a useful tool to visualize and interpret the induced charges and electron-hole coherences of excitonic processes in large molecules. Combined with time-dependent density functional theory on a real-space grid (as implemented in the octopus code), the TDM is a computationally viable visualization tool for optical excitation processes in molecules. It provides real-time maps of particles and holes which gives information on excitations, in particular those that have charge-transfer character, that cannot be obtained from the density alone. Some illustration of the TDM and comparison with standard density difference plots will be shown for photoexcited organic donor-acceptor molecules. This work is supported by NSF Grant DMR-1005651

Gravitational lensing by eigenvalue distributions of random matrix models

NASA Astrophysics Data System (ADS)

Martínez Alonso, Luis; Medina, Elena

2018-05-01

We propose to use eigenvalue densities of unitary random matrix ensembles as mass distributions in gravitational lensing. The corresponding lens equations reduce to algebraic equations in the complex plane which can be treated analytically. We prove that these models can be applied to describe lensing by systems of edge-on galaxies. We illustrate our analysis with the Gaussian and the quartic unitary matrix ensembles.

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

NASA Astrophysics Data System (ADS)

Gritsenko, O. V.

2018-02-01

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

PROJECTED POPULATION-LEVEL EFFECTS OF THIOBENCARB EXPOSURE ON THE MYSID, AMERICAMYSIS BAHIA, AND EXTINCTION PROBABILITY IN A CONCENTRATION-DECAY EXPOSURE SYSTEM

EPA Science Inventory

Population-level effects of the mysid, Americamysis bahia, exposed to varying thiobencarb concentrations were estimated using stage-structured matrix models. A deterministic density-independent matrix model estimated the decrease in population growth rate, l, with increas...

Quantum non-Abelian hydrodynamics: Anyonic or spin-orbital entangled liquids, nonunitarity of scattering matrix and charge fractionalization

NASA Astrophysics Data System (ADS)

Pareek, Tribhuvan Prasad

2015-09-01

In this article, we develop an exact (nonadiabatic, nonperturbative) density matrix scattering theory for a two component quantum liquid which interacts or scatters off from a generic spin-dependent quantum potential. The generic spin dependent quantum potential [Eq. (1)] is a matrix potential, hence, adiabaticity criterion is ill-defined. Therefore the full matrix potential should be treated nonadiabatically. We succeed in doing so using the notion of vectorial matrices which allows us to obtain an exact analytical expression for the scattered density matrix (SDM), ϱsc [Eq. (30)]. We find that the number or charge density in scattered fluid, Tr(ϱsc), expressions in Eqs. (32) depends on nontrivial quantum interference coefficients, Qα β 0ijk, which arises due to quantum interference between spin-independent and spin-dependent scattering amplitudes and among spin-dependent scattering amplitudes. Further it is shown that Tr(ϱsc) can be expressed in a compact form [Eq. (39)] where the effect of quantum interference coefficients can be included using a vector Qαβ, which allows us to define a vector order parameterQ. Since the number density is obtained using an exact scattered density matrix, therefore, we do not need to prove that Q is non-zero. However, for sake of completeness, we make detailed mathematical analysis for the conditions under which the vector order parameterQ would be zero or nonzero. We find that in presence of spin-dependent interaction the vector order parameterQ is necessarily nonzero and is related to the commutator and anti-commutator of scattering matrix S with its dagger S† [Eq. (78)]. It is further shown that Q≠0, implies four physically equivalent conditions,i.e., spin-orbital entanglement is nonzero, non-Abelian scattering phase, i.e., matrices, scattering matrix is nonunitary and the broken time reversal symmetry for SDM. This also implies that quasi particle excitation are anyonic in nature, hence, charge fractionalization is a natural consequence. This aspect has also been discussed from the perspective of number or charge density conservation, which implies i.e., Tr(ϱ} sc) = Tr(ϱin). On the other hand Q = 0 turns out to be a mathematically forced unphysical solution in presence of spin-dependent potential or scattering which is equivalent to Abelian hydrodynamics, unitary scattering matrix, absence of spin-space entanglement and preserved time reversal symmetry. We have formulated the theory using mesoscopic language, specifically, we have considered two terminal systems connected to spin-dependent scattering region, which is equivalent to having two potential wells separated by a generic spin-dependent potential barrier. The formulation using mesoscopic language is practically useful because it leads directly to the measured quantities such as conductance and spin-polarization density in the leads, however, the presented formulation is not limited to the mesoscopic system only, its generality has been stressed at various places in this article.

Extending density functional embedding theory for covalently bonded systems.

PubMed

Yu, Kuang; Carter, Emily A

2017-12-19

Quantum embedding theory aims to provide an efficient solution to obtain accurate electronic energies for systems too large for full-scale, high-level quantum calculations. It adopts a hierarchical approach that divides the total system into a small embedded region and a larger environment, using different levels of theory to describe each part. Previously, we developed a density-based quantum embedding theory called density functional embedding theory (DFET), which achieved considerable success in metals and semiconductors. In this work, we extend DFET into a density-matrix-based nonlocal form, enabling DFET to study the stronger quantum couplings between covalently bonded subsystems. We name this theory density-matrix functional embedding theory (DMFET), and we demonstrate its performance in several test examples that resemble various real applications in both chemistry and biochemistry. DMFET gives excellent results in all cases tested thus far, including predicting isomerization energies, proton transfer energies, and highest occupied molecular orbital-lowest unoccupied molecular orbital gaps for local chromophores. Here, we show that DMFET systematically improves the quality of the results compared with the widely used state-of-the-art methods, such as the simple capped cluster model or the widely used ONIOM method.

Random density matrices versus random evolution of open system

NASA Astrophysics Data System (ADS)

Pineda, Carlos; Seligman, Thomas H.

2015-10-01

We present and compare two families of ensembles of random density matrices. The first, static ensemble, is obtained foliating an unbiased ensemble of density matrices. As criterion we use fixed purity as the simplest example of a useful convex function. The second, dynamic ensemble, is inspired in random matrix models for decoherence where one evolves a separable pure state with a random Hamiltonian until a given value of purity in the central system is achieved. Several families of Hamiltonians, adequate for different physical situations, are studied. We focus on a two qubit central system, and obtain exact expressions for the static case. The ensemble displays a peak around Werner-like states, modulated by nodes on the degeneracies of the density matrices. For moderate and strong interactions good agreement between the static and the dynamic ensembles is found. Even in a model where one qubit does not interact with the environment excellent agreement is found, but only if there is maximal entanglement with the interacting one. The discussion is started recalling similar considerations for scattering theory. At the end, we comment on the reach of the results for other convex functions of the density matrix, and exemplify the situation with the von Neumann entropy.

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.

GeV-scale hot sterile neutrino oscillations: a numerical solution

NASA Astrophysics Data System (ADS)

Ghiglieri, J.; Laine, M.

2018-02-01

The scenario of baryogenesis through GeV-scale sterile neutrino oscillations is governed by non-linear differential equations for the time evolution of a sterile neutrino density matrix and Standard Model lepton and baryon asymmetries. By employing up-to-date rate coefficients and a non-perturbatively estimated Chern-Simons diffusion rate, we present a numerical solution of this system, incorporating the full momentum and helicity dependences of the density matrix. The density matrix deviates significantly from kinetic equilibrium, with the IR modes equilibrating much faster than the UV modes. For equivalent input parameters, our final results differ moderately (˜50%) from recent benchmarks in the literature. The possibility of producing an observable baryon asymmetry is nevertheless confirmed. We illustrate the dependence of the baryon asymmetry on the sterile neutrino mass splitting and on the CP-violating phase measurable in active neutrino oscillation experiments.

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.

Linear-scaling method for calculating nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals within Hartree-Fock and density-functional theory.

PubMed

Kussmann, Jörg; Ochsenfeld, Christian

2007-08-07

Details of a new density matrix-based formulation for calculating nuclear magnetic resonance chemical shifts at both Hartree-Fock and density functional theory levels are presented. For systems with a nonvanishing highest occupied molecular orbital-lowest unoccupied molecular orbital gap, the method allows us to reduce the asymptotic scaling order of the computational effort from cubic to linear, so that molecular systems with 1000 and more atoms can be tackled with today's computers. The key feature is a reformulation of the coupled-perturbed self-consistent field (CPSCF) theory in terms of the one-particle density matrix (D-CPSCF), which avoids entirely the use of canonical MOs. By means of a direct solution for the required perturbed density matrices and the adaptation of linear-scaling integral contraction schemes, the overall scaling of the computational effort is reduced to linear. A particular focus of our formulation is to ensure numerical stability when sparse-algebra routines are used to obtain an overall linear-scaling behavior.

Fluids in porous media. IV. Quench effect on chemical potential.

PubMed

Qiao, C Z; Zhao, S L; Liu, H L; Dong, W

2017-06-21

It appears to be a common sense to measure the crowdedness of a fluid system by the densities of the species constituting it. In the present work, we show that this ceases to be valid for confined fluids under some conditions. A quite thorough investigation is made for a hard sphere (HS) fluid adsorbed in a hard sphere matrix (a quench-annealed system) and its corresponding equilibrium binary mixture. When fluid particles are larger than matrix particles, the quench-annealed system can appear much more crowded than its corresponding equilibrium binary mixture, i.e., having a much higher fluid chemical potential, even when the density of each species is strictly the same in both systems, respectively. We believe that the insight gained from this study should be useful for the design of functionalized porous materials.

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

PubMed

Avanzini, Francesco; Moro, Giorgio J

2018-03-15

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

A well-scaling natural orbital theory

DOE PAGES

Gebauer, Ralph; Cohen, Morrel H.; Car, Roberto

2016-11-01

Here, we introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled approximations to the two-particle density matrix that yield algebraic scaling in general, and Hartree–Fock scaling in its seniority-zero version. Results from the latter version for small molecular systems are compared with those of highly accurate quantum-chemical computations. The energies lie above full configuration interaction calculations, close to doubly occupied configuration interaction calculations. Their accuracy is considerably greater than that obtained from current density-functional theory approximations and from current functionals ofmore » the oneparticle density matrix.« less

A well-scaling natural orbital theory

PubMed Central

Gebauer, Ralph; Cohen, Morrel H.; Car, Roberto

2016-01-01

We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled approximations to the two-particle density matrix that yield algebraic scaling in general, and Hartree–Fock scaling in its seniority-zero version. Results from the latter version for small molecular systems are compared with those of highly accurate quantum-chemical computations. The energies lie above full configuration interaction calculations, close to doubly occupied configuration interaction calculations. Their accuracy is considerably greater than that obtained from current density-functional theory approximations and from current functionals of the one-particle density matrix. PMID:27803328

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

DOE PAGES

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

Natural occupation numbers: when do they vanish?

PubMed

Giesbertz, K J H; van Leeuwen, R

2013-09-14

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

Improved Dielectric Properties and Energy Storage Density of Poly(vinylidene fluoride-co-hexafluoropropylene) Nanocomposite with Hydantoin Epoxy Resin Coated BaTiO3.

PubMed

Luo, Hang; Zhang, Dou; Jiang, Chao; Yuan, Xi; Chen, Chao; Zhou, Kechao

2015-04-22

Energy storage materials are urgently demanded in modern electric power supply and renewable energy systems. The introduction of inorganic fillers to polymer matrix represents a promising avenue for the development of high energy density storage materials, which combines the high dielectric constant of inorganic fillers with supernal dielectric strength of polymer matrix. However, agglomeration and phase separation of inorganic fillers in the polymer matrix remain the key barriers to promoting the practical applications of the composites for energy storage. Here, we developed a low-cost and environmentally friendly route to modifying BaTiO3 (BT) nanoparticles by a kind of water-soluble hydantoin epoxy resin. The modified BT nanoparticles exhibited homogeneous dispersion in the ferroelectric polymer poly(vinylidene fluoride-co-hexafluoropropylene) (P(VDF-HFP)) matrix and strong interfacial adhesion with the polymer matrix. The dielectric constants of the nanocomposites increased significantly with the increase of the coated BT loading, while the dielectric loss of the nanocomposites was still as low as that of the pure P(VDF-HFP). The energy storage density of the nanocomposites was largely enhanced with the coated BT loading at the same electric field. The nanocomposite with 20 vol % BT exhibited an estimated maximum energy density of 8.13 J cm(-3), which was much higher than that of pure P(VDF-HFP) and other dielectric polymers. The findings of this research could provide a feasible approach to produce high energy density materials for practical application in energy storage.

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

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

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 tomore » 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.« less

Enzyme system comprising an enzyme bonded in a porous matrix

DOEpatents

Ackerman, Eric [Richland, WA; Liu, Jun [West Richland, WA

2010-12-07

A protein system is described in which a protein is bound within a matrix material that has pores that are sized to achieve excellent properties such as: activity, protein density, and stability. In a preferred embodiment, the pore sizes range from 50 to 400 .ANG.. One protein that has demonstrated surprisingly good results in this system is OPH. This protein is known to degrade organophosphorus compounds such as are found in chemical weapons and pesticides. Novel methods of forming the protein system and methods of making OPH are also described.

On the equilibrium state of a small system with random matrix coupling to its environment

NASA Astrophysics Data System (ADS)

Lebowitz, J. L.; Pastur, L.

2015-07-01

We consider a random matrix model of interaction between a small n-level system, S, and its environment, a N-level heat reservoir, R. The interaction between S and R is modeled by a tensor product of a fixed n× n matrix and a N× N Hermitian random matrix. We show that under certain ‘macroscopicity’ conditions on R, the reduced density matrix of the system {{ρ }S}=T{{r}R}ρ S\\cup R(eq), is given by ρ S(c)˜ exp \\{-β {{H}S}\\}, where HS is the Hamiltonian of the isolated system. This holds for all strengths of the interaction and thus gives some justification for using ρ S(c) to describe some nano-systems, like biopolymers, in equilibrium with their environment (Seifert 2012 Rep. Prog. Phys. 75 126001). Our results extend those obtained previously in (Lebowitz and Pastur 2004 J. Phys. A: Math. Gen. 37 1517-34) (Lebowitz et al 2007 Contemporary Mathematics (Providence RI: American Mathematical Society) pp 199-218) for a special two-level system.

Weak Measurement and Quantum Smoothing of a Superconducting Qubit

NASA Astrophysics Data System (ADS)

Tan, Dian

In quantum mechanics, the measurement outcome of an observable in a quantum system is intrinsically random, yielding a probability distribution. The state of the quantum system can be described by a density matrix rho(t), which depends on the information accumulated until time t, and represents our knowledge about the system. The density matrix rho(t) gives probabilities for the outcomes of measurements at time t. Further probing of the quantum system allows us to refine our prediction in hindsight. In this thesis, we experimentally examine a quantum smoothing theory in a superconducting qubit by introducing an auxiliary matrix E(t) which is conditioned on information obtained from time t to a final time T. With the complete information before and after time t, the pair of matrices [rho(t), E(t)] can be used to make smoothed predictions for the measurement outcome at time t. We apply the quantum smoothing theory in the case of continuous weak measurement unveiling the retrodicted quantum trajectories and weak values. In the case of strong projective measurement, while the density matrix rho(t) with only diagonal elements in a given basis |n〉 may be treated as a classical mixture, we demonstrate a failure of this classical mixture description in determining the smoothed probabilities for the measurement outcome at time t with both diagonal rho(t) and diagonal E(t). We study the correlations between quantum states and weak measurement signals and examine aspects of the time symmetry of continuous quantum measurement. We also extend our study of quantum smoothing theory to the case of resonance fluorescence of a superconducting qubit with homodyne measurement and observe some interesting effects such as the modification of the excited state probabilities, weak values, and evolution of the predicted and retrodicted trajectories.

Transferring elements of a density matrix

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

Allahverdyan, Armen E.; Hovhannisyan, Karen V.; Yerevan State University, A. Manoogian Street 1, Yerevan

2010-01-15

We study restrictions imposed by quantum mechanics on the process of matrix-element transfer. This problem is at the core of quantum measurements and state transfer. Given two systems A and B with initial density matrices lambda and r, respectively, we consider interactions that lead to transferring certain matrix elements of unknown lambda into those of the final state r-tilde of B. We find that this process eliminates the memory on the transferred (or certain other) matrix elements from the final state of A. If one diagonal matrix element is transferred, r(tilde sign){sub aa}=lambda{sub aa}, the memory on each nondiagonal elementmore » lambda{sub an}ot ={sub b} is completely eliminated from the final density operator of A. Consider the following three quantities, Relambda{sub an}ot ={sub b}, Imlambda{sub an}ot ={sub b}, and lambda{sub aa}-lambda{sub bb} (the real and imaginary part of a nondiagonal element and the corresponding difference between diagonal elements). Transferring one of them, e.g., Rer(tilde sign){sub an}ot ={sub b}=Relambda{sub an}ot ={sub b}, erases the memory on two others from the final state of A. Generalization of these setups to a finite-accuracy transfer brings in a trade-off between the accuracy and the amount of preserved memory. This trade-off is expressed via system-independent uncertainty relations that account for local aspects of the accuracy-disturbance trade-off in quantum measurements. Thus, the general aspect of state disturbance in quantum measurements is elimination of memory on non-diagonal elements, rather than diagonalization.« less

Real time evolution at finite temperatures with operator space matrix product states

NASA Astrophysics Data System (ADS)

Pižorn, Iztok; Eisler, Viktor; Andergassen, Sabine; Troyer, Matthias

2014-07-01

We propose a method to simulate the real time evolution of one-dimensional quantum many-body systems at finite temperature by expressing both the density matrices and the observables as matrix product states. This allows the calculation of expectation values and correlation functions as scalar products in operator space. The simulations of density matrices in inverse temperature and the local operators in the Heisenberg picture are independent and result in a grid of expectation values for all intermediate temperatures and times. Simulations can be performed using real arithmetics with only polynomial growth of computational resources in inverse temperature and time for integrable systems. The method is illustrated for the XXZ model and the single impurity Anderson model.

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

NASA Astrophysics Data System (ADS)

Saini, Anshul; Stojkovic, Dejan

2018-01-01

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

Reconstruction of apparent orthotropic conductivity tensor image using magnetic resonance electrical impedance tomography

NASA Astrophysics Data System (ADS)

Sajib, Saurav Z. K.; Kim, Ji Eun; Jeong, Woo Chul; Kim, Hyung Joong; Kwon, Oh In; Woo, Eung Je

2015-03-01

Magnetic resonance electrical impedance tomography visualizes current density and/or conductivity distributions inside an electrically conductive object. Injecting currents into the imaging object along at least two different directions, induced magnetic flux density data can be measured using a magnetic resonance imaging scanner. Without rotating the object inside the scanner, we can measure only one component of the magnetic flux density denoted as Bz. Since the biological tissues such as skeletal muscle and brain white matter show strong anisotropic properties, the reconstruction of anisotropic conductivity tensor is indispensable for the accurate observations in the biological systems. In this paper, we propose a direct method to reconstruct an axial apparent orthotropic conductivity tensor by using multiple Bz data subject to multiple injection currents. To investigate the anisotropic conductivity properties, we first recover the internal current density from the measured Bz data. From the recovered internal current density and the curl-free condition of the electric field, we derive an over-determined matrix system for determining the internal absolute orthotropic conductivity tensor. The over-determined matrix system is designed to use a combination of two loops around each pixel. Numerical simulations and phantom experimental results demonstrate that the proposed algorithm stably determines the orthotropic conductivity tensor.

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

NASA Astrophysics Data System (ADS)

Jacobs, Verne

2017-04-01

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

An efficient implementation of a high-order filter for a cubed-sphere spectral element model

NASA Astrophysics Data System (ADS)

Kang, Hyun-Gyu; Cheong, Hyeong-Bin

2017-03-01

A parallel-scalable, isotropic, scale-selective spatial filter was developed for the cubed-sphere spectral element model on the sphere. The filter equation is a high-order elliptic (Helmholtz) equation based on the spherical Laplacian operator, which is transformed into cubed-sphere local coordinates. The Laplacian operator is discretized on the computational domain, i.e., on each cell, by the spectral element method with Gauss-Lobatto Lagrange interpolating polynomials (GLLIPs) as the orthogonal basis functions. On the global domain, the discrete filter equation yielded a linear system represented by a highly sparse matrix. The density of this matrix increases quadratically (linearly) with the order of GLLIP (order of the filter), and the linear system is solved in only O (Ng) operations, where Ng is the total number of grid points. The solution, obtained by a row reduction method, demonstrated the typical accuracy and convergence rate of the cubed-sphere spectral element method. To achieve computational efficiency on parallel computers, the linear system was treated by an inverse matrix method (a sparse matrix-vector multiplication). The density of the inverse matrix was lowered to only a few times of the original sparse matrix without degrading the accuracy of the solution. For better computational efficiency, a local-domain high-order filter was introduced: The filter equation is applied to multiple cells, and then the central cell was only used to reconstruct the filtered field. The parallel efficiency of applying the inverse matrix method to the global- and local-domain filter was evaluated by the scalability on a distributed-memory parallel computer. The scale-selective performance of the filter was demonstrated on Earth topography. The usefulness of the filter as a hyper-viscosity for the vorticity equation was also demonstrated.

Continued-fraction representation of the Kraus map for non-Markovian reservoir damping

NASA Astrophysics Data System (ADS)

van Wonderen, A. J.; Suttorp, L. G.

2018-04-01

Quantum dissipation is studied for a discrete system that linearly interacts with a reservoir of harmonic oscillators at thermal equilibrium. Initial correlations between system and reservoir are assumed to be absent. The dissipative dynamics as determined by the unitary evolution of system and reservoir is described by a Kraus map consisting of an infinite number of matrices. For all Laplace-transformed Kraus matrices exact solutions are constructed in terms of continued fractions that depend on the pair correlation functions of the reservoir. By performing factorizations in the Kraus map a perturbation theory is set up that conserves in arbitrary perturbative order both positivity and probability of the density matrix. The latter is determined by an integral equation for a bitemporal matrix and a finite hierarchy for Kraus matrices. In the lowest perturbative order this hierarchy reduces to one equation for one Kraus matrix. Its solution is given by a continued fraction of a much simpler structure as compared to the non-perturbative case. In the lowest perturbative order our non-Markovian evolution equations are applied to the damped Jaynes–Cummings model. From the solution for the atomic density matrix it is found that the atom may remain in the state of maximum entropy for a significant time span that depends on the initial energy of the radiation field.

Accurate Exchange-Correlation Energies for the Warm Dense Electron Gas.

PubMed

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

2016-09-09

The density matrix quantum Monte Carlo (DMQMC) method is used to sample exact-on-average N-body density matrices for uniform electron gas systems of up to 10^{124} matrix elements via a stochastic solution of the Bloch equation. The results of these calculations resolve a current debate over the accuracy of the data used to parametrize finite-temperature density functionals. Exchange-correlation energies calculated using the real-space restricted path-integral formalism and the k-space configuration path-integral formalism disagree by up to ∼10% at certain reduced temperatures T/T_{F}≤0.5 and densities r_{s}≤1. Our calculations confirm the accuracy of the configuration path-integral Monte Carlo results available at high density and bridge the gap to lower densities, providing trustworthy data in the regime typical of planetary interiors and solids subject to laser irradiation. We demonstrate that the DMQMC method can calculate free energies directly and present exact free energies for T/T_{F}≥1 and r_{s}≤2.

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

PubMed

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

2018-03-28

A single-particle density matrix approach is introduced to simulate the dynamics of heterogeneous electron transfer (ET) processes at interfaces. The characterization of the systems is based on a model Hamiltonian parametrized by electronic structure calculations and a partitioning method. The method is applied to investigate ET in a series of nitrile-substituted (poly)(p-phenylene)thiolate self-assembled monolayers adsorbed at the Au(111) surface. The results show a significant dependence of the ET on the orbital symmetry of the donor state and on the molecular and electronic structure of the spacer.

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

Liu, Siqi; Senses, Erkan; Jiao, Yang

Nanoparticles functionalized with long polymer chains at low graft density are interesting systems to study structure–dynamic relationships in polymer nanocomposites since they are shown to aggregate into strings in both solution and melts and also into spheres and branched aggregates in the presence of free polymer chains. Our work investigates structure and entanglement effects in composites of polystyrene-grafted iron oxide nanoparticles by measuring particle relaxations using X-ray photon correlation spectroscopy. And for particles within highly ordered strings and aggregated systems, they experience a dynamically heterogeneous environment displaying hyperdiffusive relaxation commonly observed in jammed soft glassy systems. Furthermore, particle dynamics ismore » diffusive for branched aggregated structures which could be caused by less penetration of long matrix chains into brushes. These results suggest that particle motion is dictated by the strong interactions of chains grafted at low density with the host matrix polymer.« less

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.

A reformulation of the coupled perturbed self-consistent field equations entirely within a local atomic orbital density matrix-based scheme

NASA Astrophysics Data System (ADS)

Ochsenfeld, Christian; Head-Gordon, Martin

1997-05-01

To exploit the exponential decay found in numerical studies for the density matrix and its derivative with respect to nuclear displacements, we reformulate the coupled perturbed self-consistent field (CPSCF) equations and a quadratically convergent SCF (QCSCF) method for Hartree-Fock and density functional theory within a local density matrix-based scheme. Our D-CPSCF (density matrix-based CPSCF) and D-QCSCF schemes open the way for exploiting sparsity and to achieve asymptotically linear scaling of computational complexity with molecular size ( M), in case of D-CPSCF for all O( M) derivative densities. Furthermore, these methods are even for small molecules strongly competitive to conventional algorithms.

Density matrix perturbation theory for magneto-optical response of periodic insulators

NASA Astrophysics Data System (ADS)

Lebedeva, Irina; Tokatly, Ilya; Rubio, Angel

2015-03-01

Density matrix perturbation theory offers an ideal theoretical framework for the description of response of solids to arbitrary electromagnetic fields. In particular, it allows to consider perturbations introduced by uniform electric and magnetic fields under periodic boundary conditions, though the corresponding potentials break the translational invariance of the Hamiltonian. We have implemented the density matrix perturbation theory in the open-source Octopus code on the basis of the efficient Sternheimer approach. The procedures for responses of different order to electromagnetic fields, including electric polarizability, orbital magnetic susceptibility and magneto-optical response, have been developed and tested by comparison with the results for finite systems and for wavefunction-based perturbation theory, which is already available in the code. Additional analysis of the orbital magneto-optical response is performed on the basis of analytical models. Symmetry limitations to observation of the magneto-optical response are discussed. The financial support from the Marie Curie Fellowship PIIF-GA-2012-326435 (RespSpatDisp) is gratefully acknowledged.

Random matrix theory for transition strengths: Applications and open questions

NASA Astrophysics Data System (ADS)

Kota, V. K. B.

2017-12-01

Embedded random matrix ensembles are generic models for describing statistical properties of finite isolated interacting quantum many-particle systems. A finite quantum system, induced by a transition operator, makes transitions from its states to the states of the same system or to those of another system. Examples are electromagnetic transitions (then the initial and final systems are same), nuclear beta and double beta decay (then the initial and final systems are different) and so on. Using embedded ensembles (EE), there are efforts to derive a good statistical theory for transition strengths. With m fermions (or bosons) in N mean-field single particle levels and interacting via two-body forces, we have with GOE embedding, the so called EGOE(1+2). Now, the transition strength density (transition strength multiplied by the density of states at the initial and final energies) is a convolution of the density generated by the mean-field one-body part with a bivariate spreading function due to the two-body interaction. Using the embedding U(N) algebra, it is established, for a variety of transition operators, that the spreading function, for sufficiently strong interactions, is close to a bivariate Gaussian. Also, as the interaction strength increases, the spreading function exhibits a transition from bivariate Breit-Wigner to bivariate Gaussian form. In appropriate limits, this EE theory reduces to the polynomial theory of Draayer, French and Wong on one hand and to the theory due to Flambaum and Izrailev for one-body transition operators on the other. Using spin-cutoff factors for projecting angular momentum, the theory is applied to nuclear matrix elements for neutrinoless double beta decay (NDBD). In this paper we will describe: (i) various developments in the EE theory for transition strengths; (ii) results for nuclear matrix elements for 130Te and 136Xe NDBD; (iii) important open questions in the current form of the EE theory.

Generic dynamical features of quenched interacting quantum systems: Survival probability, density imbalance, and out-of-time-ordered correlator

NASA Astrophysics Data System (ADS)

Torres-Herrera, E. J.; García-García, Antonio M.; Santos, Lea F.

2018-02-01

We study numerically and analytically the quench dynamics of isolated many-body quantum systems. Using full random matrices from the Gaussian orthogonal ensemble, we obtain analytical expressions for the evolution of the survival probability, density imbalance, and out-of-time-ordered correlator. They are compared with numerical results for a one-dimensional-disordered model with two-body interactions and shown to bound the decay rate of this realistic system. Power-law decays are seen at intermediate times, and dips below the infinite time averages (correlation holes) occur at long times for all three quantities when the system exhibits level repulsion. The fact that these features are shared by both the random matrix and the realistic disordered model indicates that they are generic to nonintegrable interacting quantum systems out of equilibrium. Assisted by the random matrix analytical results, we propose expressions that describe extremely well the dynamics of the realistic chaotic system at different time scales.

Study of decoherence in a system of superconducting flux-qubits interacting with an ensemble of electrons

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

Reboiro, M., E-mail: reboiro@fisica.unlp.edu.ar; Civitarese, O., E-mail: osvaldo.civitarese@fisica.unlp.edu.ar; Ramírez, R.

2017-03-15

The degree of coherence in a hybrid system composed of superconducting flux-qubits and an electron ensemble is analysed. Both, the interactions among the electrons and among the superconducting flux-qubits are taken into account. The time evolution of the hybrid system is solved exactly, and discussed in terms of the reduced density matrix of each subsystem. It is seen that the inclusion of a line width, for the electrons and for the superconducting flux-qubits, influences the pattern of spin-squeezing and the coherence of the superconducting flux qubits. - Highlights: • The degree of coherence in a hybrid system, composed of superconductingmore » flux qubits and an electron ensemble, is analysed. • The time evolution of the hybrid system is solved exactly and discussed in terms of the reduced density matrix of each subsystem. • It is shown that the initial state of the system evolves to a stationary squeezed state.« less

Recurrence quantity analysis based on matrix eigenvalues

NASA Astrophysics Data System (ADS)

Yang, Pengbo; Shang, Pengjian

2018-06-01

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

Fourier-Legendre expansion of the one-electron density matrix of ground-state two-electron atoms.

PubMed

Ragot, Sébastien; Ruiz, María Belén

2008-09-28

The density matrix rho(r,r(')) of a spherically symmetric system can be expanded as a Fourier-Legendre series of Legendre polynomials P(l)(cos theta=rr(')rr(')). Application is here made to harmonically trapped electron pairs (i.e., Moshinsky's and Hooke's atoms), for which exact wavefunctions are known, and to the helium atom, using a near-exact wavefunction. In the present approach, generic closed form expressions are derived for the series coefficients of rho(r,r(')). The series expansions are shown to converge rapidly in each case, with respect to both the electron number and the kinetic energy. In practice, a two-term expansion accounts for most of the correlation effects, so that the correlated density matrices of the atoms at issue are essentially a linear functions of P(l)(cos theta)=cos theta. For example, in the case of Hooke's atom, a two-term expansion takes in 99.9% of the electrons and 99.6% of the kinetic energy. The correlated density matrices obtained are finally compared to their determinantal counterparts, using a simplified representation of the density matrix rho(r,r(')), suggested by the Legendre expansion. Interestingly, two-particle correlation is shown to impact the angular delocalization of each electron, in the one-particle space spanned by the r and r(') variables.

Application of texture analysis method for mammogram density classification

NASA Astrophysics Data System (ADS)

Nithya, R.; Santhi, B.

2017-07-01

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

Multiple-Input Multiple-Output (MIMO) Linear Systems Extreme Inputs/Outputs

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

Smallwood, David O.

2007-01-01

A linear structure is excited at multiple points with a stationary normal random process. The response of the structure is measured at multiple outputs. If the autospectral densities of the inputs are specified, the phase relationships between the inputs are derived that will minimize or maximize the trace of the autospectral density matrix of the outputs. If the autospectral densities of the outputs are specified, the phase relationships between the outputs that will minimize or maximize the trace of the input autospectral density matrix are derived. It is shown that other phase relationships and ordinary coherence less than one willmore » result in a trace intermediate between these extremes. Least favorable response and some classes of critical response are special cases of the development. It is shown that the derivation for stationary random waveforms can also be applied to nonstationary random, transients, and deterministic waveforms.« less

Full Quantum Dynamics Simulation of a Realistic Molecular System Using the Adaptive Time-Dependent Density Matrix Renormalization Group Method.

PubMed

Yao, Yao; Sun, Ke-Wei; Luo, Zhen; Ma, Haibo

2018-01-18

The accurate theoretical interpretation of ultrafast time-resolved spectroscopy experiments relies on full quantum dynamics simulations for the investigated system, which is nevertheless computationally prohibitive for realistic molecular systems with a large number of electronic and/or vibrational degrees of freedom. In this work, we propose a unitary transformation approach for realistic vibronic Hamiltonians, which can be coped with using the adaptive time-dependent density matrix renormalization group (t-DMRG) method to efficiently evolve the nonadiabatic dynamics of a large molecular system. We demonstrate the accuracy and efficiency of this approach with an example of simulating the exciton dissociation process within an oligothiophene/fullerene heterojunction, indicating that t-DMRG can be a promising method for full quantum dynamics simulation in large chemical systems. Moreover, it is also shown that the proper vibronic features in the ultrafast electronic process can be obtained by simulating the two-dimensional (2D) electronic spectrum by virtue of the high computational efficiency of the t-DMRG method.

Structure and Entanglement Factors on Dynamics of Polymer-Grafted Nanoparticles

DOE PAGES

Liu, Siqi; Senses, Erkan; Jiao, Yang; ...

2016-04-15

Nanoparticles functionalized with long polymer chains at low graft density are interesting systems to study structure–dynamic relationships in polymer nanocomposites since they are shown to aggregate into strings in both solution and melts and also into spheres and branched aggregates in the presence of free polymer chains. Our work investigates structure and entanglement effects in composites of polystyrene-grafted iron oxide nanoparticles by measuring particle relaxations using X-ray photon correlation spectroscopy. And for particles within highly ordered strings and aggregated systems, they experience a dynamically heterogeneous environment displaying hyperdiffusive relaxation commonly observed in jammed soft glassy systems. Furthermore, particle dynamics ismore » diffusive for branched aggregated structures which could be caused by less penetration of long matrix chains into brushes. These results suggest that particle motion is dictated by the strong interactions of chains grafted at low density with the host matrix polymer.« less

Charge-transfer contributions to the excitonic coupling matrix element in BODIPY-based energy transfer cassettes

NASA Astrophysics Data System (ADS)

Spiegel, J. Dominik; Lyskov, Igor; Kleinschmidt, Martin; Marian, Christel M.

2017-01-01

BODIPY-based dyads serve as model systems for the investigation of excitation energy transfer (EET). Through-space EET is brought about by direct and exchange interactions between the transition densities of donor and acceptor localized states. The presence of a molecular linker gives rise to additional charge transfer (CT) contributions. Here, we present a novel approach for the calculation of the excitonic coupling matrix element (ECME) including CT contributions which is based on supermolecular one-electron transition density matrices (STD). The validity of the approach is assessed for a model system of two π -stacked ethylene molecules at varying intermolecular separation. Wave functions and electronic excitation energies of five EET cassettes comprising anthracene as exciton donor and BODIPY as exciton acceptor are obtained by the redesigned combined density functional theory and multireference configuration interaction (DFT/MRCI-R) method. CT contributions to the ECME are shown to be important in the covalently linked EET cassettes.

Microfluidic engineered high cell density three-dimensional neural cultures

NASA Astrophysics Data System (ADS)

Cullen, D. Kacy; Vukasinovic, Jelena; Glezer, Ari; La Placa, Michelle C.

2007-06-01

Three-dimensional (3D) neural cultures with cells distributed throughout a thick, bioactive protein scaffold may better represent neurobiological phenomena than planar correlates lacking matrix support. Neural cells in vivo interact within a complex, multicellular environment with tightly coupled 3D cell-cell/cell-matrix interactions; however, thick 3D neural cultures at cell densities approaching that of brain rapidly decay, presumably due to diffusion limited interstitial mass transport. To address this issue, we have developed a novel perfusion platform that utilizes forced intercellular convection to enhance mass transport. First, we demonstrated that in thick (>500 µm) 3D neural cultures supported by passive diffusion, cell densities <=5.0 × 103 cells mm-3 were required for survival. In 3D neuronal and neuronal-astrocytic co-cultures with increased cell density (>=104 cells mm-3), continuous medium perfusion at 2.0-11.0 µL min-1 improved viability compared to non-perfused cultures (p < 0.01), which exhibited widespread cell death and matrix degradation. In perfused cultures, survival was dependent on proximity to the perfusion source at 2.00-6.25 µL min-1 (p < 0.05); however, at perfusion rates of 10.0-11.0 µL min-1 survival did not depend on the distance from the perfusion source, and resulted in a preservation of cell density with >90% viability in both neuronal cultures and neuronal-astrocytic co-cultures. This work demonstrates the utility of forced interstitial convection in improving the survival of high cell density 3D engineered neural constructs and may aid in the development of novel tissue-engineered systems reconstituting 3D cell-cell/cell-matrix interactions.

Surface Snow Density of East Antarctica Derived from In-Situ Observations

NASA Astrophysics Data System (ADS)

Tian, Y.; Zhang, S.; Du, W.; Chen, J.; Xie, H.; Tong, X.; Li, R.

2018-04-01

Models based on physical principles or semi-empirical parameterizations have used to compute the firn density, which is essential for the study of surface processes in the Antarctic ice sheet. However, parameterization of surface snow density is often challenged by the description of detailed local characterization. In this study we propose to generate a surface density map for East Antarctica from all the filed observations that are available. Considering that the observations are non-uniformly distributed around East Antarctica, obtained by different methods, and temporally inhomogeneous, the field observations are used to establish an initial density map with a grid size of 30 × 30 km2 in which the observations are averaged at a temporal scale of five years. We then construct an observation matrix with its columns as the map grids and rows as the temporal scale. If a site has an unknown density value for a period, we will set it to 0 in the matrix. In order to construct the main spatial and temple information of surface snow density matrix we adopt Empirical Orthogonal Function (EOF) method to decompose the observation matrix and only take first several lower-order modes, because these modes already contain most information of the observation matrix. However, there are a lot of zeros in the matrix and we solve it by using matrix completion algorithm, and then we derive the time series of surface snow density at each observation site. Finally, we can obtain the surface snow density by multiplying the modes interpolated by kriging with the corresponding amplitude of the modes. Comparative analysis have done between our surface snow density map and model results. The above details will be introduced in the paper.

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.

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

PubMed

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

2011-02-01

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

The supersymmetric method in random matrix theory and applications to QCD

NASA Astrophysics Data System (ADS)

Verbaarschot, Jacobus

2004-12-01

The supersymmetric method is a powerful method for the nonperturbative evaluation of quenched averages in disordered systems. Among others, this method has been applied to the statistical theory of S-matrix fluctuations, the theory of universal conductance fluctuations and the microscopic spectral density of the QCD Dirac operator. We start this series of lectures with a general review of Random Matrix Theory and the statistical theory of spectra. An elementary introduction of the supersymmetric method in Random Matrix Theory is given in the second and third lecture. We will show that a Random Matrix Theory can be rewritten as an integral over a supermanifold. This integral will be worked out in detail for the Gaussian Unitary Ensemble that describes level correlations in systems with broken time-reversal invariance. We especially emphasize the role of symmetries. As a second example of the application of the supersymmetric method we discuss the calculation of the microscopic spectral density of the QCD Dirac operator. This is the eigenvalue density near zero on the scale of the average level spacing which is known to be given by chiral Random Matrix Theory. Also in this case we use symmetry considerations to rewrite the generating function for the resolvent as an integral over a supermanifold. The main topic of the second last lecture is the recent developments on the relation between the supersymmetric partition function and integrable hierarchies (in our case the Toda lattice hierarchy). We will show that this relation is an efficient way to calculate superintegrals. Several examples that were given in previous lectures will be worked out by means of this new method. Finally, we will discuss the quenched QCD Dirac spectrum at nonzero chemical potential. Because of the nonhermiticity of the Dirac operator the usual supersymmetric method has not been successful in this case. However, we will show that the supersymmetric partition function can be evaluated by means of the replica limit of the Toda lattice equation.

Generic construction of efficient matrix product operators

NASA Astrophysics Data System (ADS)

Hubig, C.; McCulloch, I. P.; Schollwöck, U.

2017-01-01

Matrix product operators (MPOs) are at the heart of the second-generation density matrix renormalization group (DMRG) algorithm formulated in matrix product state language. We first summarize the widely known facts on MPO arithmetic and representations of single-site operators. Second, we introduce three compression methods (rescaled SVD, deparallelization, and delinearization) for MPOs and show that it is possible to construct efficient representations of arbitrary operators using MPO arithmetic and compression. As examples, we construct powers of a short-ranged spin-chain Hamiltonian, a complicated Hamiltonian of a two-dimensional system and, as proof of principle, the long-range four-body Hamiltonian from quantum chemistry.

A real-space stochastic density matrix approach for density functional electronic structure.

PubMed

Beck, Thomas L

2015-12-21

The recent development of real-space grid methods has led to more efficient, accurate, and adaptable approaches for large-scale electrostatics and density functional electronic structure modeling. With the incorporation of multiscale techniques, linear-scaling real-space solvers are possible for density functional problems if localized orbitals are used to represent the Kohn-Sham energy functional. These methods still suffer from high computational and storage overheads, however, due to extensive matrix operations related to the underlying wave function grid representation. In this paper, an alternative stochastic method is outlined that aims to solve directly for the one-electron density matrix in real space. In order to illustrate aspects of the method, model calculations are performed for simple one-dimensional problems that display some features of the more general problem, such as spatial nodes in the density matrix. This orbital-free approach may prove helpful considering a future involving increasingly parallel computing architectures. Its primary advantage is the near-locality of the random walks, allowing for simultaneous updates of the density matrix in different regions of space partitioned across the processors. In addition, it allows for testing and enforcement of the particle number and idempotency constraints through stabilization of a Feynman-Kac functional integral as opposed to the extensive matrix operations in traditional approaches.

Extension of many-body theory and approximate density functionals to fractional charges and fractional spins.

PubMed

Yang, Weitao; Mori-Sánchez, Paula; Cohen, Aron J

2013-09-14

The exact conditions for density functionals and density matrix functionals in terms of fractional charges and fractional spins are known, and their violation in commonly used functionals has been shown to be the root of many major failures in practical applications. However, approximate functionals are designed for physical systems with integer charges and spins, not in terms of the fractional variables. Here we develop a general framework for extending approximate density functionals and many-electron theory to fractional-charge and fractional-spin systems. Our development allows for the fractional extension of any approximate theory that is a functional of G(0), the one-electron Green's function of the non-interacting reference system. The extension to fractional charge and fractional spin systems is based on the ensemble average of the basic variable, G(0). We demonstrate the fractional extension for the following theories: (1) any explicit functional of the one-electron density, such as the local density approximation and generalized gradient approximations; (2) any explicit functional of the one-electron density matrix of the non-interacting reference system, such as the exact exchange functional (or Hartree-Fock theory) and hybrid functionals; (3) many-body perturbation theory; and (4) random-phase approximations. A general rule for such an extension has also been derived through scaling the orbitals and should be useful for functionals where the link to the Green's function is not obvious. The development thus enables the examination of approximate theories against known exact conditions on the fractional variables and the analysis of their failures in chemical and physical applications in terms of violations of exact conditions of the energy functionals. The present work should facilitate the calculation of chemical potentials and fundamental bandgaps with approximate functionals and many-electron theories through the energy derivatives with respect to the fractional charge. It should play an important role in developing accurate approximate density functionals and many-body theory.

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

PubMed Central

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

2016-01-01

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

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

PubMed

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

2016-01-01

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

Continuum Level Density of a Coupled-Channel System in the Complex Scaling Method

NASA Astrophysics Data System (ADS)

Suzuki, R.; Kruppa, A. T.; Giraud, B. G.; Katō, K.

2008-06-01

We study the continuum level density (CLD) in the formalism of the complex scaling method (CSM) for coupled-channel systems. We apply the formalism to the ^{4}He = [^{3}H + p] + [^3{He} + n] coupled-channel cluster model where there are resonances at low energy. Numerical calculations of the CLD in the CSM with a finite number of L^{2} basis functions are consistent with the exact result calculated from the S-matrix by solving coupled-channel equations. We also study channel densities. In this framework, the extended completeness relation (ECR) plays an important role.

Water in the presence of inert Lennard-Jones obstacles

NASA Astrophysics Data System (ADS)

Kurtjak, Mario; Urbic, Tomaz

2014-04-01

Water confined by the presence of a 'sea' of inert obstacles was examined. In the article, freely mobile two-dimensional Mercedes-Benz (MB) water put to a disordered, but fixed, matrix of Lennard-Jones disks was studied by the Monte Carlo computer simulations. For the MB water molecules in the matrix of Lennard-Jones disks, we explored the structures, hydrogen-bond-network formation and thermodynamics as a function of temperature and size and density of matrix particles. We found that the structure of model water is perturbed by the presence of the obstacles. Density of confined water, which was in equilibrium with the bulk water, was smaller than the density of the bulk water and the temperature dependence of the density of absorbed water did not show the density anomaly in the studied temperature range. The behaviour observed as a consequence of confinement is similar to that of increasing temperature, which can for a matrix lead to a process similar to capillary evaporation. At the same occupancy of space, smaller matrix molecules cause higher destruction effect on the absorbed water molecules than the bigger ones. We have also tested the hypothesis that at low matrix densities the obstacles induce an increased ordering and 'hydrogen bonding' of the MB model molecules, relative to pure fluid, while at high densities the obstacles reduce MB water structuring, as they prevent the fluid to form good 'hydrogen-bonding' networks. However, for the size of matrix molecules similar to that of water, we did not observe this effect.

Enhancing multi-step quantum state tomography by PhaseLift

NASA Astrophysics Data System (ADS)

Lu, Yiping; Zhao, Qing

2017-09-01

Multi-photon system has been studied by many groups, however the biggest challenge faced is the number of copies of an unknown state are limited and far from detecting quantum entanglement. The difficulty to prepare copies of the state is even more serious for the quantum state tomography. One possible way to solve this problem is to use adaptive quantum state tomography, which means to get a preliminary density matrix in the first step and revise it in the second step. In order to improve the performance of adaptive quantum state tomography, we develop a new distribution scheme of samples and extend it to three steps, that is to correct it once again based on the density matrix obtained in the traditional adaptive quantum state tomography. Our numerical results show that the mean square error of the reconstructed density matrix by our new method is improved to the level from 10-4 to 10-9 for several tested states. In addition, PhaseLift is also applied to reduce the required storage space of measurement operator.

Time-dependent quantum transport: An efficient method based on Liouville-von-Neumann equation for single-electron density matrix

NASA Astrophysics Data System (ADS)

Xie, Hang; Jiang, Feng; Tian, Heng; Zheng, Xiao; Kwok, Yanho; Chen, Shuguang; Yam, ChiYung; Yan, YiJing; Chen, Guanhua

2012-07-01

Basing on our hierarchical equations of motion for time-dependent quantum transport [X. Zheng, G. H. Chen, Y. Mo, S. K. Koo, H. Tian, C. Y. Yam, and Y. J. Yan, J. Chem. Phys. 133, 114101 (2010), 10.1063/1.3475566], we develop an efficient and accurate numerical algorithm to solve the Liouville-von-Neumann equation. We solve the real-time evolution of the reduced single-electron density matrix at the tight-binding level. Calculations are carried out to simulate the transient current through a linear chain of atoms, with each represented by a single orbital. The self-energy matrix is expanded in terms of multiple Lorentzian functions, and the Fermi distribution function is evaluated via the Padè spectrum decomposition. This Lorentzian-Padè decomposition scheme is employed to simulate the transient current. With sufficient Lorentzian functions used to fit the self-energy matrices, we show that the lead spectral function and the dynamics response can be treated accurately. Compared to the conventional master equation approaches, our method is much more efficient as the computational time scales cubically with the system size and linearly with the simulation time. As a result, the simulations of the transient currents through systems containing up to one hundred of atoms have been carried out. As density functional theory is also an effective one-particle theory, the Lorentzian-Padè decomposition scheme developed here can be generalized for first-principles simulation of realistic systems.

Materials and structures for hypersonic vehicles

NASA Technical Reports Server (NTRS)

Tenney, Darrel R.; Lisagor, W. Barry; Dixon, Sidney C.

1988-01-01

Hypersonic vehicles are envisioned to require, in addition to carbon-carbon and ceramic-matrix composities for leading edges heated to above 2000 F, such 600 to 1800 F operating temperature materials as advanced Ti alloys, nickel aluminides, and metal-matrix composited; These possess the necessary low density and high strength and stiffness. The primary design drivers are maximum vehicle heating rate, total heat load, flight envelope, propulsion system type, mission life requirements and liquid hydrogen containment systems. Attention is presently given to aspects of these materials and structures requiring more intensive development.

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

PubMed

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

2015-07-14

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

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

NASA Astrophysics Data System (ADS)

Zhang, Xing; Carter, Emily A.

2018-01-01

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

The multifacet graphically contracted function method. I. Formulation and implementation

NASA Astrophysics Data System (ADS)

Shepard, Ron; Gidofalvi, Gergely; Brozell, Scott R.

2014-08-01

The basic formulation for the multifacet generalization of the graphically contracted function (MFGCF) electronic structure method is presented. The analysis includes the discussion of linear dependency and redundancy of the arc factor parameters, the computation of reduced density matrices, Hamiltonian matrix construction, spin-density matrix construction, the computation of optimization gradients for single-state and state-averaged calculations, graphical wave function analysis, and the efficient computation of configuration state function and Slater determinant expansion coefficients. Timings are given for Hamiltonian matrix element and analytic optimization gradient computations for a range of model problems for full-CI Shavitt graphs, and it is observed that both the energy and the gradient computation scale as O(N2n4) for N electrons and n orbitals. The important arithmetic operations are within dense matrix-matrix product computational kernels, resulting in a computationally efficient procedure. An initial implementation of the method is used to present applications to several challenging chemical systems, including N2 dissociation, cubic H8 dissociation, the symmetric dissociation of H2O, and the insertion of Be into H2. The results are compared to the exact full-CI values and also to those of the previous single-facet GCF expansion form.

The multifacet graphically contracted function method. I. Formulation and implementation.

PubMed

Shepard, Ron; Gidofalvi, Gergely; Brozell, Scott R

2014-08-14

The basic formulation for the multifacet generalization of the graphically contracted function (MFGCF) electronic structure method is presented. The analysis includes the discussion of linear dependency and redundancy of the arc factor parameters, the computation of reduced density matrices, Hamiltonian matrix construction, spin-density matrix construction, the computation of optimization gradients for single-state and state-averaged calculations, graphical wave function analysis, and the efficient computation of configuration state function and Slater determinant expansion coefficients. Timings are given for Hamiltonian matrix element and analytic optimization gradient computations for a range of model problems for full-CI Shavitt graphs, and it is observed that both the energy and the gradient computation scale as O(N(2)n(4)) for N electrons and n orbitals. The important arithmetic operations are within dense matrix-matrix product computational kernels, resulting in a computationally efficient procedure. An initial implementation of the method is used to present applications to several challenging chemical systems, including N2 dissociation, cubic H8 dissociation, the symmetric dissociation of H2O, and the insertion of Be into H2. The results are compared to the exact full-CI values and also to those of the previous single-facet GCF expansion form.

On Schrödinger's bridge problem

NASA Astrophysics Data System (ADS)

Friedland, S.

2017-11-01

In the first part of this paper we generalize Georgiou-Pavon's result that a positive square matrix can be scaled uniquely to a column stochastic matrix which maps a given positive probability vector to another given positive probability vector. In the second part we prove that a positive quantum channel can be scaled to another positive quantum channel which maps a given positive definite density matrix to another given positive definite density matrix using Brouwer's fixed point theorem. This result proves the Georgiou-Pavon conjecture for two positive definite density matrices, made in their recent paper. We show that the fixed points are unique for certain pairs of positive definite density matrices. Bibliography: 15 titles.

X ray attenuation measurements for high-temperature materials characterization and in-situ monitoring of damage accumulation. Ph.D. Thesis - Cleveland State Univ., 1991

NASA Technical Reports Server (NTRS)

Baaklini, George Y.

1992-01-01

The scope of this dissertation is to develop and apply x ray attenuation measurement systems that are capable of: (1) characterizing density variations in high-temperature materials, e.g., monolithic ceramics, ceramic and intermetallic matrix composites, and (2) noninvasively monitoring damage accumulation and failure sequences in ceramic matrix composites under room temperature tensile testing. This dissertation results in the development of: (1) a point scan digital radiography system, and (2) an in-situ x ray material testing system. Radiographic evaluation before, during, and after loading shows the effect of preexisting volume flaws on the fracture behavior of composites. Results show that x ray film radiography can monitor damage accumulation during tensile loading. Matrix cracking, fiber matrix debonding, fiber bridging, and fiber pullout are imaged throughout the tensile loading of the specimens. Further in-situ radiography is found to be a practical technique for estimating interfacial shear strength between the silicon carbide fibers and the reaction bonded silicon nitride matrix. It is concluded that pretest, in-situ, and post test x ray imaging can provide for greater understanding of ceramic matrix composite mechanical behavior.

Information loss in effective field theory: Entanglement and thermal entropies

NASA Astrophysics Data System (ADS)

Boyanovsky, Daniel

2018-03-01

Integrating out high energy degrees of freedom to yield a low energy effective field theory leads to a loss of information with a concomitant increase in entropy. We obtain the effective field theory of a light scalar field interacting with heavy fields after tracing out the heavy degrees of freedom from the time evolved density matrix. The initial density matrix describes the light field in its ground state and the heavy fields in equilibrium at a common temperature T . For T =0 , we obtain the reduced density matrix in a perturbative expansion; it reveals an emergent mixed state as a consequence of the entanglement between light and heavy fields. We obtain the effective action that determines the time evolution of the reduced density matrix for the light field in a nonperturbative Dyson resummation of one-loop correlations of the heavy fields. The Von-Neumann entanglement entropy associated with the reduced density matrix is obtained for the nonresonant and resonant cases in the asymptotic long time limit. In the nonresonant case the reduced density matrix displays an incipient thermalization albeit with a wave-vector, time and coupling dependent effective temperature as a consequence of memory of initial conditions. The entanglement entropy is time independent and is the thermal entropy for this effective, nonequilibrium temperature. In the resonant case the light field fully thermalizes with the heavy fields, the reduced density matrix loses memory of the initial conditions and the entanglement entropy becomes the thermal entropy of the light field. We discuss the relation between the entanglement entropy ultraviolet divergences and renormalization.

The influence of hyaluronic acid hydrogel crosslinking density and macromolecular diffusivity on human MSC chondrogenesis and hypertrophy.

PubMed

Bian, Liming; Hou, Chieh; Tous, Elena; Rai, Reena; Mauck, Robert L; Burdick, Jason A

2013-01-01

Hyaluronic acid (HA) hydrogels formed via photocrosslinking provide stable 3D hydrogel environments that support the chondrogenesis of mesenchymal stem cells (MSCs). Crosslinking density has a significant impact on the physical properties of hydrogels, including their mechanical stiffness and macromolecular diffusivity. Variations in the HA hydrogel crosslinking density can be obtained by either changes in the HA macromer concentration (1, 3, or 5% w/v at 15 min exposure) or the extent of reaction through light exposure time (5% w/v at 5, 10, or 15 min). In this work, increased crosslinking by either method resulted in an overall decrease in cartilage matrix content and more restricted matrix distribution. Increased crosslinking also promoted hypertrophic differentiation of the chondrogenically induced MSCs, resulting in more matrix calcification in vitro. For example, type X collagen expression in the high crosslinking density 5% 15 min group was ~156 and 285% higher when compared to the low crosslinking density 1% 15 min and 5% 5 min groups on day 42, respectively. Supplementation with inhibitors of the small GTPase pathway involved in cytoskeletal tension or myosin II had no effect on hypertrophic differentiation and matrix calcification, indicating that the differential response is unlikely to be related to force-sensing mechanotransduction mechanisms. When implanted subcutaneously in nude mice, higher crosslinking density again resulted in reduced cartilage matrix content, restricted matrix distribution, and increased matrix calcification. This study demonstrates that hydrogel properties mediated through alterations in crosslinking density must be considered in the context of the hypertrophic differentiation of chondrogenically induced MSCs. Copyright © 2012 Elsevier Ltd. All rights reserved.

Modulation of hematopoietic progenitor cell fate in vitro by varying collagen oligomer matrix stiffness in the presence or absence of osteoblasts.

PubMed

Chitteti, Brahmananda Reddy; Kacena, Melissa A; Voytik-Harbin, Sherry L; Srour, Edward F

2015-10-01

To recreate the in vivo hematopoietic cell microenvironment or niche and to study the impact of extracellular matrix (ECM) biophysical properties on hematopoietic progenitor cell (HPC) proliferation and function, mouse bone-marrow derived HPC (Lin-Sca1+cKit+/(LSK) were cultured within three-dimensional (3D) type I collagen oligomer matrices. To generate a more physiologic milieu, 3D cultures were established in both the presence and absence of calvariae-derived osteoblasts (OB). Collagen oligomers were polymerized at varying concentration to give rise to matrices of different fibril densities and therefore matrix stiffness (shear storage modulus, 50-800 Pa). Decreased proliferation and increased clonogenicity of LSK cells was associated with increase of matrix stiffness regardless of whether OB were present or absent from the 3D culture system. Also, regardless of whether OB were or were not added to the 3D co-culture system, LSK within 800 Pa collagen oligomer matrices maintained the highest percentage of Lin-Sca1+ cells as well as higher percentage of cells in quiescent state (G0/G1) compared to 50 Pa or 200Pa matrices. Collectively, these data illustrate that biophysical features of collagen oligomer matrices, specifically fibril density-induced modulation of matrix stiffness, provide important guidance cues in terms of LSK expansion and differentiation and therefore maintenance of progenitor cell function. Copyright © 2015. Published by Elsevier B.V.

A meta-GGA level screened range-separated hybrid functional by employing short range Hartree-Fock with a long range semilocal functional.

PubMed

Jana, Subrata; Samal, Prasanjit

2018-03-28

The range-separated hybrid density functionals are very successful in describing a wide range of molecular and solid-state properties accurately. In principle, such functionals are designed from spherically averaged or system averaged as well as reverse engineered exchange holes. In the present attempt, the screened range-separated hybrid functional scheme has been applied to the meta-GGA rung by using the density matrix expansion based semilocal exchange hole (or functional). The hybrid functional proposed here utilizes the spherically averaged density matrix expansion based exchange hole in the range separation scheme. For slowly varying density correction the range separation scheme is employed only through the local density approximation based exchange hole coupled with the corresponding fourth order gradient approximate Tao-Mo enhancement factor. The comprehensive testing and performance of the newly constructed functional indicates its applicability in describing several molecular properties. The most appealing feature of this present screened hybrid functional is that it will be practically very useful in describing solid-state properties at the meta-GGA level.

Interacting hadron resonance gas model in the K -matrix formalism

NASA Astrophysics Data System (ADS)

Dash, Ashutosh; Samanta, Subhasis; Mohanty, Bedangadas

2018-05-01

An extension of hadron resonance gas (HRG) model is constructed to include interactions using relativistic virial expansion of partition function. The noninteracting part of the expansion contains all the stable baryons and mesons and the interacting part contains all the higher mass resonances which decay into two stable hadrons. The virial coefficients are related to the phase shifts which are calculated using K -matrix formalism in the present work. We have calculated various thermodynamics quantities like pressure, energy density, and entropy density of the system. A comparison of thermodynamic quantities with noninteracting HRG model, calculated using the same number of hadrons, shows that the results of the above formalism are larger. A good agreement between equation of state calculated in K -matrix formalism and lattice QCD simulations is observed. Specifically, the lattice QCD calculated interaction measure is well described in our formalism. We have also calculated second-order fluctuations and correlations of conserved charges in K -matrix formalism. We observe a good agreement of second-order fluctuations and baryon-strangeness correlation with lattice data below the crossover temperature.

Energy conserving, linear scaling Born-Oppenheimer molecular dynamics.

PubMed

Cawkwell, M J; Niklasson, Anders M N

2012-10-07

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

Quantum electron-vibrational dynamics at finite temperature: Thermo field dynamics approach

NASA Astrophysics Data System (ADS)

Borrelli, Raffaele; Gelin, Maxim F.

2016-12-01

Quantum electron-vibrational dynamics in molecular systems at finite temperature is described using an approach based on the thermo field dynamics theory. This formulation treats temperature effects in the Hilbert space without introducing the Liouville space. A comparison with the theoretically equivalent density matrix formulation shows the key numerical advantages of the present approach. The solution of thermo field dynamics equations with a novel technique for the propagation of tensor trains (matrix product states) is discussed. Numerical applications to model spin-boson systems show that the present approach is a promising tool for the description of quantum dynamics of complex molecular systems at finite temperature.

Effect of repulsive and attractive three-body forces on nucleus-nucleus elastic scattering

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

Furumoto, T.; Sakuragi, Y.; Yamamoto, Y.

2009-10-15

The effect of the three-body force (TBF) is studied in nucleus-nucleus elastic scattering on the basis of Brueckner theory for nucleon-nucleon (NN) effective interaction (complex G matrix) in the nuclear matter. A new G matrix called CEG07 proposed recently by the present authors includes the TBF effect and reproduces a realistic saturation curve in the nuclear matter, and it is shown to well reproduce proton-nucleus elastic scattering. The microscopic optical potential for the nucleus-nucleus system is obtained by folding the G matrix with nucleon density distributions in colliding nuclei. We first analyze in detail the {sup 16}O+{sup 16}O elastic scatteringmore » at E/A=70 MeV. The observed cross sections are nicely reproduced up to the most backward scattering angles only when the TBF effect is included. The use of the frozen-density approximation (FDA) is essentially important to properly estimate the effect of the TBF in nucleus-nucleus scattering. Other prescriptions for defining the local density have also been tested, but only the FDA prescription gives a proper description of the experimental cross sections as well as the effect of the TBF. The effects of the three-body attraction and the {omega}-rearrangement term are also analyzed. The CEG07 interaction is compared with CDM3Y6, which is a reliable and successful effective density-dependent NN interaction used in the double-folding model. The CEG07 G matrix is also tested in the elastic scattering of {sup 16}O by the {sup 12}C, {sup 28}Si, and {sup 40}Ca targets at E/A=93.9 MeV, and in the elastic scattering of {sup 12}C by the {sup 12}C target at E/A=135 MeV with great success. The decisive effect of the TBF is clearly seen also in those systems. Finally, we have tested CEG07a, CEG07b, and CEG07c for the {sup 16}O+{sup 16}O system at various energies.« less

Density matrix solutions for the susceptibilities of a three-level system with arbitrary relaxation rates and field strengths

NASA Technical Reports Server (NTRS)

Ryan, J. C.; Lawandy, N. M.

1986-01-01

The susceptibilities for a three-level system with arbitrary pump and signal field strengths are derived for arbitrary longitudinal and transverse relaxation rates. The results are of interest in connection with the calculation of the Raman gain in systems where resonance enhancement plays a dominant role.

Embedded-monolith armor

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

McElfresh, Michael W.; Groves, Scott E; Moffet, Mitchell L.

2016-07-19

A lightweight armor system utilizing a face section having a multiplicity of monoliths embedded in a matrix supported on low density foam. The face section is supported with a strong stiff backing plate. The backing plate is mounted on a spall plate.

Kibble Zurek mechanism of topological defect formation in quantum field theory with matrix product states

NASA Astrophysics Data System (ADS)

Gillman, Edward; Rajantie, Arttu

2018-05-01

The Kibble Zurek mechanism in a relativistic ϕ4 scalar field theory in D =(1 +1 ) is studied using uniform matrix product states. The equal time two point function in momentum space G2(k ) is approximated as the system is driven through a quantum phase transition at a variety of different quench rates τQ. We focus on looking for signatures of topological defect formation in the system and demonstrate the consistency of the picture that the two point function G2(k ) displays two characteristic scales, the defect density n and the kink width dK. Consequently, G2(k ) provides a clear signature for the formation of defects and a well defined measure of the defect density in the system. These results provide a benchmark for the use of tensor networks as powerful nonperturbative nonequilibrium methods for relativistic quantum field theory, providing a promising technique for the future study of high energy physics and cosmology.

Ultrafast energy transfer with competing channels: Non-equilibrium Förster and Modified Redfield theories

NASA Astrophysics Data System (ADS)

Seibt, Joachim; Mančal, Tomáš

2017-05-01

We derive equations of motion for the reduced density matrix of a molecular system which undergoes energy transfer dynamics competing with fast internal conversion channels. Environmental degrees of freedom of such a system have no time to relax to quasi-equilibrium in the electronic excited state of the donor molecule, and thus the conditions of validity of Förster and Modified Redfield theories in their standard formulations do not apply. We derive non-equilibrium versions of the two well-known rate theories and apply them to the case of carotenoid-chlorophyll energy transfer. Although our reduced density matrix approach does not account for the formation of vibronic excitons, it still confirms the important role of the donor ground-state vibrational states in establishing the resonance energy transfer conditions. We show that it is essential to work with a theory valid in a strong system-bath interaction regime to obtain correct dependence of the rates on donor-acceptor energy gap.

Comparison of the iterated equation of motion approach and the density matrix formalism for the quantum Rabi model

NASA Astrophysics Data System (ADS)

Kalthoff, Mona; Keim, Frederik; Krull, Holger; Uhrig, Götz S.

2017-05-01

The density matrix formalism and the equation of motion approach are two semi-analytical methods that can be used to compute the non-equilibrium dynamics of correlated systems. While for a bilinear Hamiltonian both formalisms yield the exact result, for any non-bilinear Hamiltonian a truncation is necessary. Due to the fact that the commonly used truncation schemes differ for these two methods, the accuracy of the obtained results depends significantly on the chosen approach. In this paper, both formalisms are applied to the quantum Rabi model. This allows us to compare the approximate results and the exact dynamics of the system and enables us to discuss the accuracy of the approximations as well as the advantages and the disadvantages of both methods. It is shown to which extent the results fulfill physical requirements for the observables and which properties of the methods lead to unphysical results.

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

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

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 violatesmore » 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.« less

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

DOE PAGES

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.

Grid-free density functional calculations on periodic systems.

PubMed

Varga, Stefan

2007-09-21

Density fitting scheme is applied to the exchange part of the Kohn-Sham potential matrix in a grid-free local density approximation for infinite systems with translational periodicity. It is shown that within this approach the computational demands for the exchange part scale in the same way as for the Coulomb part. The efficiency of the scheme is demonstrated on a model infinite polymer chain. For simplicity, the implementation with Dirac-Slater Xalpha exchange functional is presented only. Several choices of auxiliary basis set expansion coefficients were tested with both Coulomb and overlap metric. Their effectiveness is discussed also in terms of robustness and norm preservation.

Grid-free density functional calculations on periodic systems

NASA Astrophysics Data System (ADS)

Varga, Štefan

2007-09-01

Density fitting scheme is applied to the exchange part of the Kohn-Sham potential matrix in a grid-free local density approximation for infinite systems with translational periodicity. It is shown that within this approach the computational demands for the exchange part scale in the same way as for the Coulomb part. The efficiency of the scheme is demonstrated on a model infinite polymer chain. For simplicity, the implementation with Dirac-Slater Xα exchange functional is presented only. Several choices of auxiliary basis set expansion coefficients were tested with both Coulomb and overlap metric. Their effectiveness is discussed also in terms of robustness and norm preservation.

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

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

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

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

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

DOE PAGES

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

2015-06-26

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

Preliminary characterisation of new glass reference materials (GSA-1G, GSC-1G, GSD-1G and GSE-1G) by laser ablation-inductively coupled plasma-mass spectrometry using 193 nm, 213 nm and 266 nm wavelengths

USGS Publications Warehouse

Guillong, M.; Hametner, K.; Reusser, E.; Wilson, S.A.; Gunther, D.

2005-01-01

New glass reference materials GSA-1G, GSC-1G, GSD-1G and GSE-1G have been characterised using a prototype solid state laser ablation system capable of producing wavelengths of 193 nm, 213 nm and 266 nm. This system allowed comparison of the effects of different laser wavelengths under nearly identical ablation and ICP operating conditions. The wavelengths 213 nm and 266 nm were also used at higher energy densities to evaluate the influence of energy density on quantitative analysis. In addition, the glass reference materials were analysed using commercially available 266 nm Nd:YAG and 193 nm ArF excimer lasers. Laser ablation analysis was carried out using both single spot and scanning mode ablation. Using laser ablation ICP-MS, concentrations of fifty-eight elements were determined with external calibration to the NIST SRM 610 glass reference material. Instead of applying the more common internal standardisation procedure, the total concentration of all element oxide concentrations was normalised to 100%. Major element concentrations were compared with those determined by electron microprobe. In addition to NIST SRM 610 for external calibration, USGS BCR-2G was used as a more closely matrix-matched reference material in order to compare the effect of matrix-matched and non matrix-matched calibration on quantitative analysis. The results show that the various laser wavelengths and energy densities applied produced similar results, with the exception of scanning mode ablation at 266 nm without matrix-matched calibration where deviations up to 60% from the average were found. However, results acquired using a scanning mode with a matrix-matched calibration agreed with results obtained by spot analysis. The increased abundance of large particles produced when using a scanning ablation mode with NIST SRM 610, is responsible for elemental fractionation effects caused by incomplete vaporisation of large particles in the ICP.

Partially coherent electron transport in terahertz quantum cascade lasers based on a Markovian master equation for the density matrix

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

Jonasson, O.; Karimi, F.; Knezevic, I.

2016-08-01

We derive a Markovian master equation for the single-electron density matrix, applicable to quantum cascade lasers (QCLs). The equation conserves the positivity of the density matrix, includes off-diagonal elements (coherences) as well as in-plane dynamics, and accounts for electron scattering with phonons and impurities. We use the model to simulate a terahertz-frequency QCL, and compare the results with both experiment and simulation via nonequilibrium Green's functions (NEGF). We obtain very good agreement with both experiment and NEGF when the QCL is biased for optimal lasing. For the considered device, we show that the magnitude of coherences can be a significantmore » fraction of the diagonal matrix elements, which demonstrates their importance when describing THz QCLs. We show that the in-plane energy distribution can deviate far from a heated Maxwellian distribution, which suggests that the assumption of thermalized subbands in simplified density-matrix models is inadequate. As a result, we also show that the current density and subband occupations relax towards their steady-state values on very different time scales.« less

Enhanced Constraints for Accurate Lower Bounds on Many-Electron Quantum Energies from Variational Two-Electron Reduced Density Matrix Theory.

PubMed

Mazziotti, David A

2016-10-07

A central challenge of physics is the computation of strongly correlated quantum systems. The past ten years have witnessed the development and application of the variational calculation of the two-electron reduced density matrix (2-RDM) without the wave function. In this Letter we present an orders-of-magnitude improvement in the accuracy of 2-RDM calculations without an increase in their computational cost. The advance is based on a low-rank, dual formulation of an important constraint on the 2-RDM, the T2 condition. Calculations are presented for metallic chains and a cadmium-selenide dimer. The low-scaling T2 condition will have significant applications in atomic and molecular, condensed-matter, and nuclear physics.

Enhanced Constraints for Accurate Lower Bounds on Many-Electron Quantum Energies from Variational Two-Electron Reduced Density Matrix Theory

NASA Astrophysics Data System (ADS)

Mazziotti, David A.

2016-10-01

A central challenge of physics is the computation of strongly correlated quantum systems. The past ten years have witnessed the development and application of the variational calculation of the two-electron reduced density matrix (2-RDM) without the wave function. In this Letter we present an orders-of-magnitude improvement in the accuracy of 2-RDM calculations without an increase in their computational cost. The advance is based on a low-rank, dual formulation of an important constraint on the 2-RDM, the T 2 condition. Calculations are presented for metallic chains and a cadmium-selenide dimer. The low-scaling T 2 condition will have significant applications in atomic and molecular, condensed-matter, and nuclear physics.

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.

How electronic dynamics with Pauli exclusion produces Fermi-Dirac statistics.

PubMed

Nguyen, Triet S; Nanguneri, Ravindra; Parkhill, John

2015-04-07

It is important that any dynamics method approaches the correct population distribution at long times. In this paper, we derive a one-body reduced density matrix dynamics for electrons in energetic contact with a bath. We obtain a remarkable equation of motion which shows that in order to reach equilibrium properly, rates of electron transitions depend on the density matrix. Even though the bath drives the electrons towards a Boltzmann distribution, hole blocking factors in our equation of motion cause the electronic populations to relax to a Fermi-Dirac distribution. These factors are an old concept, but we show how they can be derived with a combination of time-dependent perturbation theory and the extended normal ordering of Mukherjee and Kutzelnigg for a general electronic state. The resulting non-equilibrium kinetic equations generalize the usual Redfield theory to many-electron systems, while ensuring that the orbital occupations remain between zero and one. In numerical applications of our equations, we show that relaxation rates of molecules are not constant because of the blocking effect. Other applications to model atomic chains are also presented which highlight the importance of treating both dephasing and relaxation. Finally, we show how the bath localizes the electron density matrix.

Detection of extracellular matrix modification in cancer models with inverse spectroscopic optical coherence tomography

NASA Astrophysics Data System (ADS)

Spicer, Graham L. C.; Azarin, Samira M.; Yi, Ji; Young, Scott T.; Ellis, Ronald; Bauer, Greta M.; Shea, Lonnie D.; Backman, Vadim

2016-10-01

In cancer biology, there has been a recent effort to understand tumor formation in the context of the tissue microenvironment. In particular, recent progress has explored the mechanisms behind how changes in the cell-extracellular matrix ensemble influence progression of the disease. The extensive use of in vitro tissue culture models in simulant matrix has proven effective at studying such interactions, but modalities for non-invasively quantifying aspects of these systems are scant. We present the novel application of an imaging technique, Inverse Spectroscopic Optical Coherence Tomography, for the non-destructive measurement of in vitro biological samples during matrix remodeling. Our findings indicate that the nanoscale-sensitive mass density correlation shape factor D of cancer cells increases in response to a more crosslinked matrix. We present a facile technique for the non-invasive, quantitative study of the micro- and nano-scale structure of the extracellular matrix and its host cells.

Phase space explorations in time dependent density functional theory

NASA Astrophysics Data System (ADS)

Rajam, Aruna K.

Time dependent density functional theory (TDDFT) is one of the useful tools for the study of the dynamic behavior of correlated electronic systems under the influence of external potentials. The success of this formally exact theory practically relies on approximations for the exchange-correlation potential which is a complicated functional of the co-ordinate density, non-local in space and time. Adiabatic approximations (such as ALDA), which are local in time, are most commonly used in the increasing applications of the field. Going beyond ALDA, has been proved difficult leading to mathematical inconsistencies. We explore the regions where the theory faces challenges, and try to answer some of them via the insights from two electron model systems. In this thesis work we propose a phase-space extension of the TDDFT. We want to answer the challenges the theory is facing currently by exploring the one-body phase-space. We give a general introduction to this theory and its mathematical background in the first chapter. In second chapter, we carryout a detailed study of instantaneous phase-space densities and argue that the functionals of distributions can be a better alternative to the nonlocality issue of the exchange-correlation potentials. For this we study in detail the interacting and the non-interacting phase-space distributions for Hookes atom model. The applicability of ALDA-based TDDFT for the dynamics in strongfields can become severely problematic due to the failure of single-Slater determinant picture.. In the third chapter, we analyze how the phase-space distributions can shine some light into this problem. We do a comparative study of Kohn-Sham and interacting phase-space and momentum distributions for single ionization and double ionization systems. Using a simple model of two-electron systems, we have showed that the momentum distribution computed directly from the exact KS system contains spurious oscillations: a non-classical description of the essentially classical two-electron dynamics. In Time dependent density matrix functional theory (TDDMFT), the evolution scheme of the 1RDM (first order reduced density matrix) contains second-order reduced density matrix (2RDM), which has to be expressed in terms of 1RDMs. Any non-correlated approximations (Hartree-Fock) for 2RDM would fail to capture the natural occupations of the system. In our fourth chapter, we show that by applying the quasi-classical and semi-classical approximations one can capture the natural occupations of the excited systems. We study a time-dependent Moshinsky atom model for this. The fifth chapter contains a comparative work on the existing non-local exchange-correlation kernels that are based on current density response frame work and the co-moving frame work. We show that the two approaches though coinciding with each other in linear response regime, actually turn out to be different in non-linear regime.

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

USDA-ARS?s Scientific Manuscript database

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...

Implementing the SU(2) Symmetry for the DMRG

NASA Astrophysics Data System (ADS)

Alvarez, Gonzalo

2010-03-01

In the Density Matrix Renormalization Group (DMRG) algorithm (White, 1992), Hamiltonian symmetries play an important role. Using symmetries, the matrix representation of the Hamiltonian can be blocked. Diagonalizing each matrix block is more efficient than diagonalizing the original matrix. This talk will explain how the DMRG++ codefootnotetextarXiv:0902.3185 or Computer Physics Communications 180 (2009) 1572-1578. has been extended to handle the non-local SU(2) symmetry in a model independent way. Improvements in CPU times compared to runs with only local symmetries will be discussed for typical tight-binding models of strongly correlated electronic systems. The computational bottleneck of the algorithm, and the use of shared memory parallelization will also be addressed. Finally, a roadmap for future work on DMRG++ will be presented.

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

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

Hedegård, Erik Donovan, E-mail: erik.hedegard@phys.chem.ethz.ch; Knecht, Stefan; Reiher, Markus, E-mail: markus.reiher@phys.chem.ethz.ch

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.

The multifacet graphically contracted function method. I. Formulation and implementation

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

Shepard, Ron; Brozell, Scott R.; Gidofalvi, Gergely

2014-08-14

The basic formulation for the multifacet generalization of the graphically contracted function (MFGCF) electronic structure method is presented. The analysis includes the discussion of linear dependency and redundancy of the arc factor parameters, the computation of reduced density matrices, Hamiltonian matrix construction, spin-density matrix construction, the computation of optimization gradients for single-state and state-averaged calculations, graphical wave function analysis, and the efficient computation of configuration state function and Slater determinant expansion coefficients. Timings are given for Hamiltonian matrix element and analytic optimization gradient computations for a range of model problems for full-CI Shavitt graphs, and it is observed that bothmore » the energy and the gradient computation scale as O(N{sup 2}n{sup 4}) for N electrons and n orbitals. The important arithmetic operations are within dense matrix-matrix product computational kernels, resulting in a computationally efficient procedure. An initial implementation of the method is used to present applications to several challenging chemical systems, including N{sub 2} dissociation, cubic H{sub 8} dissociation, the symmetric dissociation of H{sub 2}O, and the insertion of Be into H{sub 2}. The results are compared to the exact full-CI values and also to those of the previous single-facet GCF expansion form.« less

Predictive model to describe water migration in cellular solid foods during storage.

PubMed

Voogt, Juliën A; Hirte, Anita; Meinders, Marcel B J

2011-11-01

Water migration in cellular solid foods during storage causes loss of crispness. To improve crispness retention, physical understanding of this process is needed. Mathematical models are suitable tools to gain this physical knowledge. Water migration in cellular solid foods involves migration through both the air cells and the solid matrix. For systems in which the water migration distance is large compared with the cell wall thickness of the solid matrix, the overall water flux through the system is dominated by the flux through the air. For these systems, water migration can be approximated well by a Fickian diffusion model. The effective diffusion coefficient can be expressed in terms of the material properties of the solid matrix (i.e. the density, sorption isotherm and diffusion coefficient of water in the solid matrix) and the morphological properties of the cellular structure (i.e. water vapour permeability and volume fraction of the solid matrix). The water vapour permeability is estimated from finite element method modelling using a simplified model for the cellular structure. It is shown that experimentally observed dynamical water profiles of bread rolls that differ in crust permeability are predicted well by the Fickian diffusion model. Copyright © 2011 Society of Chemical Industry.

Structural Composite Construction Materials Manufactured from Municipal Solid Waste

DTIC Science & Technology

1994-04-20

in Table 1. Candidate matrix materials included polystyrene (PS) or expanded polystyrene (EPS), high density polyethylene (HDPE), and polyethylene...companies make a variety of expanded polystyrene insulation panels that arc used in insulation and roofing systems.46 Thermoplastics are seeing

Parallel scalability of Hartree-Fock calculations

NASA Astrophysics Data System (ADS)

Chow, Edmond; Liu, Xing; Smelyanskiy, Mikhail; Hammond, Jeff R.

2015-03-01

Quantum chemistry is increasingly performed using large cluster computers consisting of multiple interconnected nodes. For a fixed molecular problem, the efficiency of a calculation usually decreases as more nodes are used, due to the cost of communication between the nodes. This paper empirically investigates the parallel scalability of Hartree-Fock calculations. The construction of the Fock matrix and the density matrix calculation are analyzed separately. For the former, we use a parallelization of Fock matrix construction based on a static partitioning of work followed by a work stealing phase. For the latter, we use density matrix purification from the linear scaling methods literature, but without using sparsity. When using large numbers of nodes for moderately sized problems, density matrix computations are network-bandwidth bound, making purification methods potentially faster than eigendecomposition methods.

Numerical examination of the factors controlling DNAPL migration through a single fracture.

PubMed

Reynolds, D A; Kueper, B H

2002-01-01

The migration of five dense nonaqueous phase liquids (DNAPLs) through a single fracture in a clay aquitard was numerically simulated with the use of a compositional simulator. The effects of fracture aperture, fracture dip, matrix porosity, and matrix organic carbon content on the migration of chlorobenzene, 1,2-dichloroethylene, trichloroethylene, tetra-chloroethylene, and 1,2-dibromoethane were examined. Boundary conditions were chosen such that DNAPL entry into the system was allowed to vary according to the stresses applied. The aperture is the most important factor of those studied controlling the migration rate of DNAPL through a single fracture embedded in a clay matrix. Loss of mass to the matrix through diffusion does not significantly retard the migration rate of the DNAPL, particularly in larger aperture fractures (e.g., 50 microm). With time, the ratio of diffusive loss to the matrix to DNAPL flux into the fracture approaches an asymptotic value lower than unity. The implication is that matrix diffusion cannot arrest the migration of DNAPL in a single fracture. The complex relationships between density, viscosity, and solubility that, to some extent, govern the migration of DNAPL through these systems prevent accurate predictions without the use of numerical models. The contamination potential of the migrating DNAPL is significantly increased through the transfer of mass to the matrix. The occurrence of opposite concentration gradients within the matrix can cause dissolved phase contamination to exist in the system for more than 1000 years after the DNAPL has been completely removed from the fracture.

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

NASA Astrophysics Data System (ADS)

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

2018-02-01

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

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 application, using an iso-Gaussian function in MOLAR is a simple but effective technique for PET reconstruction. PMID:23032702

Spin-polarized density-matrix functional theory of the single-impurity Anderson model

NASA Astrophysics Data System (ADS)

Töws, W.; Pastor, G. M.

2012-12-01

Lattice density functional theory (LDFT) is used to investigate spin excitations in the single-impurity Anderson model. In this method, the single-particle density matrix γijσ with respect to the lattice sites replaces the wave function as the basic variable of the many-body problem. A recently developed two-level approximation (TLA) to the interaction-energy functional W[γ] is extended to systems having spin-polarized density distributions and bond orders. This allows us to investigate the effect of external magnetic fields and, in particular, the important singlet-triplet gap ΔE, which determines the Kondo temperature. Applications to finite Anderson rings and square lattices show that the gap ΔE as well as other ground-state and excited-state properties are very accurately reproduced. One concludes that the spin-polarized TLA is reliable in all interaction regimes, from weak to strong correlations, for different hybridization strengths and for all considered impurity valence states. In this way the efficiency of LDFT to account for challenging electron-correlation effects is demonstrated.

Modified Hartree-Fock-Bogoliubov theory at finite temperature

NASA Astrophysics Data System (ADS)

Dinh Dang, Nguyen; Arima, Akito

2003-07-01

The modified Hartree-Fock-Bogoliubov (MHFB) theory at finite temperature is derived, which conserves the unitarity relation of the particle-density matrix. This is achieved by constructing a modified-quasiparticle-density matrix, where the fluctuation of the quasiparticle number is microscopically built in. This matrix can be directly obtained from the usual quasiparticle-density matrix by applying the secondary Bogoliubov transformation, which includes the quasiparticle-occupation number. It is shown that, in the limit of constant pairing parameter, the MHFB theory yields the previously obtained modified BCS (MBCS) equations. It is also proved that the modified quasiparticle-random-phase approximation, which is based on the MBCS quasiparticle excitations, conserves the Ikeda sum rule. The numerical calculations of the pairing gap, heat capacity, level density, and level-density parameter within the MBCS theory are carried out for 120Sn. The results show that the superfluid-normal phase transition is completely washed out. The applicability of the MBCS up to a temperature as high as T˜5 MeV is analyzed in detail.

Alternative dimensional reduction via the density matrix

NASA Astrophysics Data System (ADS)

de Carvalho, C. A.; Cornwall, J. M.; da Silva, A. J.

2001-07-01

We give graphical rules, based on earlier work for the functional Schrödinger equation, for constructing the density matrix for scalar and gauge fields in equilibrium at finite temperature T. More useful is a dimensionally reduced effective action (DREA) constructed from the density matrix by further functional integration over the arguments of the density matrix coupled to a source. The DREA is an effective action in one less dimension which may be computed order by order in perturbation theory or by dressed-loop expansions; it encodes all thermal matrix elements. We term the DREA procedure alternative dimensional reduction, to distinguish it from the conventional dimensionally reduced field theory (DRFT) which applies at infinite T. The DREA is useful because it gives a dimensionally reduced theory usable at any T including infinity, where it yields the DRFT, and because it does not and cannot have certain spurious infinities which sometimes occur in the density matrix itself or the conventional DRFT; these come from ln T factors at infinite temperature. The DREA can be constructed to all orders (in principle) and the only regularizations needed are those which control the ultraviolet behavior of the zero-T theory. An example of spurious divergences in the DRFT occurs in d=2+1φ4 theory dimensionally reduced to d=2. We study this theory and show that the rules for the DREA replace these ``wrong'' divergences in physical parameters by calculable powers of ln T; we also compute the phase transition temperature of this φ4 theory in one-loop order. Our density-matrix construction is equivalent to a construction of the Landau-Ginzburg ``coarse-grained free energy'' from a microscopic Hamiltonian.

Semiconductor spintronics: The full matrix approach

NASA Astrophysics Data System (ADS)

Rossani, A.

2015-12-01

A new model, based on an asymptotic procedure for solving the spinor kinetic equations of electrons and phonons is proposed, which gives naturally the displaced Fermi-Dirac distribution function at the leading order. The balance equations for the electron number, energy density and momentum, plus the Poisson’s equation, constitute now a system of six equations. Moreover, two equations for the evolution of the spin densities are added, which account for a general dispersion relation.

Studies of mineralization in tissue culture: optimal conditions for cartilage calcification

NASA Technical Reports Server (NTRS)

Boskey, A. L.; Stiner, D.; Doty, S. B.; Binderman, I.; Leboy, P.

1992-01-01

The optimal conditions for obtaining a calcified cartilage matrix approximating that which exists in situ were established in a differentiating chick limb bud mesenchymal cell culture system. Using cells from stage 21-24 embryos in a micro-mass culture, at an optimal density of 0.5 million cells/20 microliters spot, the deposition of small crystals of hydroxyapatite on a collagenous matrix and matrix vesicles was detected by day 21 using X-ray diffraction, FT-IR microscopy, and electron microscopy. Optimal media, containing 1.1 mM Ca, 4 mM P, 25 micrograms/ml vitamin C, 0.3 mg/ml glutamine, no Hepes buffer, and 10% fetal bovine serum, produced matrix resembling the calcifying cartilage matrix of fetal chick long bones. Interestingly, higher concentrations of fetal bovine serum had an inhibitory effect on calcification. The cartilage phenotype was confirmed based on the cellular expression of cartilage collagen and proteoglycan mRNAs, the presence of type II and type X collagen, and cartilage type proteoglycan at the light microscopic level, and the presence of chondrocytes and matrix vesicles at the EM level. The system is proposed as a model for evaluating the events in cell mediated cartilage calcification.

On the non-linear spectroscopy including saturated absorption and four-wave mixing in two and multi-level atoms: a computational study

NASA Astrophysics Data System (ADS)

Patel, M.; De Jager, G.; Nkosi, Z.; Wyngaard, A.; Govender, K.

2017-10-01

In this paper we report on the study of two and multi-level atoms interacting with multiple laser beams. The semi-classical approach is used to describe the system in which the atoms are treated quantum mechanically via the density matrix operator, while the laser beams are treated classically using Maxwells equations. We present results of a two level atom interacting with single and multiple laser beams and demonstrate Rabi oscillations between the levels. The effects of laser modulation on the dynamics of the atom (atomic populations and coherences) are examined by solving the optical Bloch equations. Plots of the density matrix elements as a function of time are presented for various parameters such as laser intensity, detuning, modulation etc. In addition, phase-space plots and Fourier analysis of the density matrix elements are provided. The atomic polarization, estimated from the coherence terms of the density matrix elements, is used in the numerical solution of Maxwells equations to determine the behaviour of the laser beams as they propagate through the atomic ensemble. The effects of saturation and hole-burning are demonstrated in the case of two counter propagating beams with one being a strong beam and the other being very weak. The above work is extended to include four-wave mixing in four level atoms in a diamond configuration. Two co-propagating beams of different wavelengths drive the atoms from a ground state |1〉 to an excited state |3〉 via an intermediate state |2〉. The atoms then move back to the ground state via another intermediate state |4〉, resulting in the generation of two additional correlated photon beams. The characteristics of these additional photons are studied.

A density functional approach to ferrogels

NASA Astrophysics Data System (ADS)

Cremer, P.; Heinen, M.; Menzel, A. M.; Löwen, H.

2017-07-01

Ferrogels consist of magnetic colloidal particles embedded in an elastic polymer matrix. As a consequence, their structural and rheological properties are governed by a competition between magnetic particle-particle interactions and mechanical matrix elasticity. Typically, the particles are permanently fixed within the matrix, which makes them distinguishable by their positions. Over time, particle neighbors do not change due to the fixation by the matrix. Here we present a classical density functional approach for such ferrogels. We map the elastic matrix-induced interactions between neighboring colloidal particles distinguishable by their positions onto effective pairwise interactions between indistinguishable particles similar to a ‘pairwise pseudopotential’. Using Monte-Carlo computer simulations, we demonstrate for one-dimensional dipole-spring models of ferrogels that this mapping is justified. We then use the pseudopotential as an input into classical density functional theory of inhomogeneous fluids and predict the bulk elastic modulus of the ferrogel under various conditions. In addition, we propose the use of an ‘external pseudopotential’ when one switches from the viewpoint of a one-dimensional dipole-spring object to a one-dimensional chain embedded in an infinitely extended bulk matrix. Our mapping approach paves the way to describe various inhomogeneous situations of ferrogels using classical density functional concepts of inhomogeneous fluids.

Probabilistic low-rank factorization accelerates tensor network simulations of critical quantum many-body ground states.

PubMed

Kohn, Lucas; Tschirsich, Ferdinand; Keck, Maximilian; Plenio, Martin B; Tamascelli, Dario; Montangero, Simone

2018-01-01

We provide evidence that randomized low-rank factorization is a powerful tool for the determination of the ground-state properties of low-dimensional lattice Hamiltonians through tensor network techniques. In particular, we show that randomized matrix factorization outperforms truncated singular value decomposition based on state-of-the-art deterministic routines in time-evolving block decimation (TEBD)- and density matrix renormalization group (DMRG)-style simulations, even when the system under study gets close to a phase transition: We report linear speedups in the bond or local dimension of up to 24 times in quasi-two-dimensional cylindrical systems.

Probabilistic low-rank factorization accelerates tensor network simulations of critical quantum many-body ground states

NASA Astrophysics Data System (ADS)

Kohn, Lucas; Tschirsich, Ferdinand; Keck, Maximilian; Plenio, Martin B.; Tamascelli, Dario; Montangero, Simone

2018-01-01

We provide evidence that randomized low-rank factorization is a powerful tool for the determination of the ground-state properties of low-dimensional lattice Hamiltonians through tensor network techniques. In particular, we show that randomized matrix factorization outperforms truncated singular value decomposition based on state-of-the-art deterministic routines in time-evolving block decimation (TEBD)- and density matrix renormalization group (DMRG)-style simulations, even when the system under study gets close to a phase transition: We report linear speedups in the bond or local dimension of up to 24 times in quasi-two-dimensional cylindrical systems.

Local representation of the electronic dielectric response function

DOE PAGES

Lu, Deyu; Ge, Xiaochuan

2015-12-11

We present a local representation of the electronic dielectric response function, based on a spatial partition of the dielectric response into contributions from each occupied Wannier orbital using a generalized density functional perturbation theory. This procedure is fully ab initio, and therefore allows us to rigorously define local metrics, such as “bond polarizability,” on Wannier centers. We show that the locality of the bare response function is determined by the locality of three quantities: Wannier functions of the occupied manifold, the density matrix, and the Hamiltonian matrix. Furthermore, in systems with a gap, the bare dielectric response is exponentially localized,more » which supports the physical picture of the dielectric response function as a collection of interacting local responses that can be captured by a tight-binding model.« less

Time dependent Schrödinger equation for black hole evaporation: No information loss

NASA Astrophysics Data System (ADS)

Corda, Christian

2015-02-01

In 1976 S. Hawking claimed that "Because part of the information about the state of the system is lost down the hole, the final situation is represented by a density matrix rather than a pure quantum state".1 In a series of papers, together with collaborators, we naturally interpreted BH quasi-normal modes (QNMs) in terms of quantum levels discussing a model of excited BH somewhat similar to the historical semi-classical Bohr model of the structure of a hydrogen atom. Here we explicitly write down, for the same model, a time dependent Schrödinger equation for the system composed by Hawking radiation and BH QNMs. The physical state and the correspondent wave function are written in terms of a unitary evolution matrix instead of a density matrix. Thus, the final state results to be a pure quantum state instead of a mixed one. Hence, Hawking's claim is falsified because BHs result to be well defined quantum mechanical systems, having ordered, discrete quantum spectra, which respect 't Hooft's assumption that Schrödinger equations can be used universally for all dynamics in the universe. As a consequence, information comes out in BH evaporation in terms of pure states in a unitary time dependent evolution. In Section 4 of this paper we show that the present approach permits also to solve the entanglement problem connected with the information paradox.

Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States.

PubMed

Chen, Zehua; Zhang, Du; Jin, Ye; Yang, Yang; Su, Neil Qiang; Yang, Weitao

2017-09-21

To describe static correlation, we develop a new approach to density functional theory (DFT), which uses a generalized auxiliary system that is of a different symmetry, such as particle number or spin, from that of the physical system. The total energy of the physical system consists of two parts: the energy of the auxiliary system, which is determined with a chosen density functional approximation (DFA), and the excitation energy from an approximate linear response theory that restores the symmetry to that of the physical system, thus rigorously leading to a multideterminant description of the physical system. The electron density of the physical system is different from that of the auxiliary system and is uniquely determined from the functional derivative of the total energy with respect to the external potential. Our energy functional is thus an implicit functional of the physical system density, but an explicit functional of the auxiliary system density. We show that the total energy minimum and stationary states, describing the ground and excited states of the physical system, can be obtained by a self-consistent optimization with respect to the explicit variable, the generalized Kohn-Sham noninteracting density matrix. We have developed the generalized optimized effective potential method for the self-consistent optimization. Among options of the auxiliary system and the associated linear response theory, reformulated versions of the particle-particle random phase approximation (pp-RPA) and the spin-flip time-dependent density functional theory (SF-TDDFT) are selected for illustration of principle. Numerical results show that our multireference DFT successfully describes static correlation in bond dissociation and double bond rotation.

Analytical results for the time-dependent current density distribution of expanding ultracold gases after a sudden change of the confining potential

NASA Astrophysics Data System (ADS)

Boumaza, R.; Bencheikh, K.

2017-12-01

Using the so-called operator product expansion to lowest order, we extend the work in Campbell et al (2015 Phys. Rev. Lett 114 125302) by deriving a simple analytical expression for the long-time asymptotic one-body reduced density matrix during free expansion for a one-dimensional system of bosons with large atom number interacting through a repulsive delta potential initially confined by a potential well. This density matrix allows direct access to the momentum distribution and also to the mass current density. For initially confining power-law potentials we give explicit expressions, in the limits of very weak and very strong interaction, for the current density distributions during the free expansion. In the second part of the work we consider the expansion of ultracold gas from a confining harmonic trap to another harmonic trap with a different frequency. For the case of a quantum impenetrable gas of bosons (a Tonks-Girardeau gas) with a given atom number, we present an exact analytical expression for the mass current distribution (mass transport) after release from one harmonic trap to another harmonic trap. It is shown that, for a harmonically quenched Tonks-Girardeau gas, the current distribution is a suitable collective observable and under the weak quench regime, it exhibits oscillations at the same frequencies as those recently predicted for the peak momentum distribution in the breathing mode. The analysis is extended to other possible quenched systems.

Beyond the single-file fluid limit using transfer matrix method: Exact results for confined parallel hard squares

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

Gurin, Péter; Varga, Szabolcs

2015-06-14

We extend the transfer matrix method of one-dimensional hard core fluids placed between confining walls for that case where the particles can pass each other and at most two layers can form. We derive an eigenvalue equation for a quasi-one-dimensional system of hard squares confined between two parallel walls, where the pore width is between σ and 3σ (σ is the side length of the square). The exact equation of state and the nearest neighbor distribution functions show three different structures: a fluid phase with one layer, a fluid phase with two layers, and a solid-like structure where the fluidmore » layers are strongly correlated. The structural transition between differently ordered fluids develops continuously with increasing density, i.e., no thermodynamic phase transition occurs. The high density structure of the system consists of clusters with two layers which are broken with particles staying in the middle of the pore.« less

Direct calculation of liquid-vapor phase equilibria from transition matrix Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Errington, Jeffrey R.

2003-06-01

An approach for directly determining the liquid-vapor phase equilibrium of a model system at any temperature along the coexistence line is described. The method relies on transition matrix Monte Carlo ideas developed by Fitzgerald, Picard, and Silver [Europhys. Lett. 46, 282 (1999)]. During a Monte Carlo simulation attempted transitions between states along the Markov chain are monitored as opposed to tracking the number of times the chain visits a given state as is done in conventional simulations. Data collection is highly efficient and very precise results are obtained. The method is implemented in both the grand canonical and isothermal-isobaric ensemble. The main result from a simulation conducted at a given temperature is a density probability distribution for a range of densities that includes both liquid and vapor states. Vapor pressures and coexisting densities are calculated in a straightforward manner from the probability distribution. The approach is demonstrated with the Lennard-Jones fluid. Coexistence properties are directly calculated at temperatures spanning from the triple point to the critical point.

Role of geomechanically grown fractures on dispersive transport in heterogeneous geological formations.

PubMed

Nick, H M; Paluszny, A; Blunt, M J; Matthai, S K

2011-11-01

A second order in space accurate implicit scheme for time-dependent advection-dispersion equations and a discrete fracture propagation model are employed to model solute transport in porous media. We study the impact of the fractures on mass transport and dispersion. To model flow and transport, pressure and transport equations are integrated using a finite-element, node-centered finite-volume approach. Fracture geometries are incrementally developed from a random distributions of material flaws using an adoptive geomechanical finite-element model that also produces fracture aperture distributions. This quasistatic propagation assumes a linear elastic rock matrix, and crack propagation is governed by a subcritical crack growth failure criterion. Fracture propagation, intersection, and closure are handled geometrically. The flow and transport simulations are separately conducted for a range of fracture densities that are generated by the geomechanical finite-element model. These computations show that the most influential parameters for solute transport in fractured porous media are as follows: fracture density and fracture-matrix flux ratio that is influenced by matrix permeability. Using an equivalent fracture aperture size, computed on the basis of equivalent permeability of the system, we also obtain an acceptable prediction of the macrodispersion of poorly interconnected fracture networks. The results hold for fractures at relatively low density.

Quantitative (31)P NMR spectroscopy and (1)H MRI measurements of bone mineral and matrix density differentiate metabolic bone diseases in rat models.

PubMed

Cao, Haihui; Nazarian, Ara; Ackerman, Jerome L; Snyder, Brian D; Rosenberg, Andrew E; Nazarian, Rosalynn M; Hrovat, Mirko I; Dai, Guangping; Mintzopoulos, Dionyssios; Wu, Yaotang

2010-06-01

In this study, bone mineral density (BMD) of normal (CON), ovariectomized (OVX), and partially nephrectomized (NFR) rats was measured by (31)P NMR spectroscopy; bone matrix density was measured by (1)H water- and fat-suppressed projection imaging (WASPI); and the extent of bone mineralization (EBM) was obtained by the ratio of BMD/bone matrix density. The capability of these MR methods to distinguish the bone composition of the CON, OVX, and NFR groups was evaluated against chemical analysis (gravimetry). For cortical bone specimens, BMD of the CON and OVX groups was not significantly different; BMD of the NFR group was 22.1% (by (31)P NMR) and 17.5% (by gravimetry) lower than CON. For trabecular bone specimens, BMD of the OVX group was 40.5% (by (31)P NMR) and 24.6% (by gravimetry) lower than CON; BMD of the NFR group was 26.8% (by (31)P NMR) and 21.5% (by gravimetry) lower than CON. No significant change of cortical bone matrix density between CON and OVX was observed by WASPI or gravimetry; NFR cortical bone matrix density was 10.3% (by WASPI) and 13.9% (by gravimetry) lower than CON. OVX trabecular bone matrix density was 38.0% (by WASPI) and 30.8% (by gravimetry) lower than CON, while no significant change in NFR trabecular bone matrix density was observed by either method. The EBMs of OVX cortical and trabecular specimens were slightly higher than CON but not significantly different from CON. Importantly, EBMs of NFR cortical and trabecular specimens were 12.4% and 26.3% lower than CON by (31)P NMR/WASPI, respectively, and 4.0% and 11.9% lower by gravimetry. Histopathology showed evidence of osteoporosis in the OVX group and severe secondary hyperparathyroidism (renal osteodystrophy) in the NFR group. These results demonstrate that the combined (31)P NMR/WASPI method is capable of discerning the difference in EBM between animals with osteoporosis and those with impaired bone mineralization. Copyright 2010 Elsevier Inc. All rights reserved.

Measuring order in disordered systems and disorder in ordered systems: Random matrix theory for isotropic and nematic liquid crystals and its perspective on pseudo-nematic domains

NASA Astrophysics Data System (ADS)

Zhao, Yan; Stratt, Richard M.

2018-05-01

Surprisingly long-ranged intermolecular correlations begin to appear in isotropic (orientationally disordered) phases of liquid crystal forming molecules when the temperature or density starts to close in on the boundary with the nematic (ordered) phase. Indeed, the presence of slowly relaxing, strongly orientationally correlated, sets of molecules under putatively disordered conditions ("pseudo-nematic domains") has been apparent for some time from light-scattering and optical-Kerr experiments. Still, a fully microscopic characterization of these domains has been lacking. We illustrate in this paper how pseudo-nematic domains can be studied in even relatively small computer simulations by looking for order-parameter tensor fluctuations much larger than one would expect from random matrix theory. To develop this idea, we show that random matrix theory offers an exact description of how the probability distribution for liquid-crystal order parameter tensors converges to its macroscopic-system limit. We then illustrate how domain properties can be inferred from finite-size-induced deviations from these random matrix predictions. A straightforward generalization of time-independent random matrix theory also allows us to prove that the analogous random matrix predictions for the time dependence of the order-parameter tensor are similarly exact in the macroscopic limit, and that relaxation behavior of the domains can be seen in the breakdown of the finite-size scaling required by that random-matrix theory.

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.

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.

A frequency domain global parameter estimation method for multiple reference frequency response measurements

NASA Astrophysics Data System (ADS)

Shih, C. Y.; Tsuei, Y. G.; Allemang, R. J.; Brown, D. L.

1988-10-01

A method of using the matrix Auto-Regressive Moving Average (ARMA) model in the Laplace domain for multiple-reference global parameter identification is presented. This method is particularly applicable to the area of modal analysis where high modal density exists. The method is also applicable when multiple reference frequency response functions are used to characterise linear systems. In order to facilitate the mathematical solution, the Forsythe orthogonal polynomial is used to reduce the ill-conditioning of the formulated equations and to decouple the normal matrix into two reduced matrix blocks. A Complex Mode Indicator Function (CMIF) is introduced, which can be used to determine the proper order of the rational polynomials.

Exploring packaging strategies of nano-embedded thermoelectric generators

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

Singha, Aniket; Muralidharan, Bhaskaran, E-mail: bm@ee.iitb.ac.in; Mahanti, Subhendra D.

2015-10-15

Embedding nanostructures within a bulk matrix is an important practical approach towards the electronic engineering of high performance thermoelectric systems. For power generation applications, it ideally combines the efficiency benefit offered by low dimensional systems along with the high power output advantage offered by bulk systems. In this work, we uncover a few crucial details about how to embed nanowires and nanoflakes in a bulk matrix so that an overall advantage over pure bulk may be achieved. First and foremost, we point out that a performance degradation with respect to bulk is inevitable as the nanostructure transitions to a multimore » moded one. It is then shown that a nano embedded system of suitable cross-section offers a power density advantage over a wide range of efficiencies at higher packing fractions, and this range gradually narrows down to the high efficiency regime, as the packing fraction is reduced. Finally, we introduce a metric - the advantage factor, to elucidate quantitatively, the enhancement in the power density offered via nano-embedding at a given efficiency. In the end, we explore the maximum effective width of nano-embedding which serves as a reference in designing generators in the efficiency range of interest.« less

Global solutions of restricted open-shell Hartree-Fock theory from semidefinite programming with applications to strongly correlated quantum systems.

PubMed

Veeraraghavan, Srikant; Mazziotti, David A

2014-03-28

We present a density matrix approach for computing global solutions of restricted open-shell Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. While wave function approaches to Hartree-Fock theory yield an upper bound to the Hartree-Fock energy, we derive a semidefinite relaxation of Hartree-Fock theory that yields a rigorous lower bound on the Hartree-Fock energy. We also develop an upper-bound algorithm in which Hartree-Fock theory is cast as a SDP with a nonconvex constraint on the rank of the matrix variable. Equality of the upper- and lower-bound energies guarantees that the computed solution is the globally optimal solution of Hartree-Fock theory. The work extends a previously presented method for closed-shell systems [S. Veeraraghavan and D. A. Mazziotti, Phys. Rev. A 89, 010502-R (2014)]. For strongly correlated systems the SDP approach provides an alternative to the locally optimized Hartree-Fock energies and densities with a certificate of global optimality. Applications are made to the potential energy curves of C2, CN, Cr2, and NO2.

Hartree and Exchange in Ensemble Density Functional Theory: Avoiding the Nonuniqueness Disaster.

PubMed

Gould, Tim; Pittalis, Stefano

2017-12-15

Ensemble density functional theory is a promising method for the efficient and accurate calculation of excitations of quantum systems, at least if useful functionals can be developed to broaden its domain of practical applicability. Here, we introduce a guaranteed single-valued "Hartree-exchange" ensemble density functional, E_{Hx}[n], in terms of the right derivative of the universal ensemble density functional with respect to the coupling constant at vanishing interaction. We show that E_{Hx}[n] is straightforwardly expressible using block eigenvalues of a simple matrix [Eq. (14)]. Specialized expressions for E_{Hx}[n] from the literature, including those involving superpositions of Slater determinants, can now be regarded as originating from the unifying picture presented here. We thus establish a clear and practical description for Hartree and exchange in ensemble systems.

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

NASA Astrophysics Data System (ADS)

Lacroix, Denis

2005-06-01

We show that the dynamics of interacting fermions can be exactly replaced by a quantum jump theory in the many-body density matrix space. In this theory, jumps occur between densities formed of pairs of Slater determinants, Dab=|Φa><Φb|, where each state evolves according to the stochastic Schrödinger equation given by O. Juillet and Ph. Chomaz [Phys. Rev. Lett. 88, 142503 (2002)]. A stochastic Liouville-von Neumann equation is derived as well as the associated. Bogolyubov-Born-Green-Kirwood-Yvon hierarchy. Due to the specific form of the many-body density along the path, the presented theory is equivalent to a stochastic theory in one-body density matrix space, in which each density matrix evolves according to its own mean-field augmented by a one-body noise. Guided by the exact reformulation, a stochastic mean-field dynamics valid in the weak coupling approximation is proposed. This theory leads to an approximate treatment of two-body effects similar to the extended time-dependent Hartree-Fock scheme. In this stochastic mean-field dynamics, statistical mixing can be directly considered and jumps occur on a coarse-grained time scale. Accordingly, numerical effort is expected to be significantly reduced for applications.

Mechanical Properties of Steel Encapsulated Metal Matrix Composites

NASA Astrophysics Data System (ADS)

Fudger, Sean; Klier, Eric; Karandikar, Prashant; McWilliams, Brandon; Ni, Chaoying

This research evaluates a coefficient of thermal expansion (CTE) mismatch induced residual compressive stress approach as a means of improving the ductility of metal matrix composites (MMCs). MMCs are frequently incorporated into advanced material systems due to their tailorable material properties. However, they often have insufficient strength and ductility for many structural applications. By combining MMCs with high strength steels in a hybridized, macro composite materials system that exploits the CTE mismatch, materials systems with improved strength, damage tolerance, and structural efficiency can be obtained. Macro hybridized systems consisting of steel encapsulated light metal MMCs were produced with the goal of creating a system which takes advantage of the high strength, modulus, and damage tolerance of steels and high specific stiffness and low density of MMCs while mitigating the high density of steels and the poor ductility of MMCs. Aluminum and magnesium based particulate reinforced MMCs combine many of the desirable characteristic of metals and ceramics, particularly the unique ability to tailor their CTE. This work aims to compare the performance of macro hybridized material systems consisting of aluminum or magnesium MMCs reinforced with Al2O3, SiC, or B4C particles and encapsulated by A36 steel, 304 stainless steel, or cold worked Nitronic® 50 stainless steels.

Low-Density Parity-Check Code Design Techniques to Simplify Encoding

NASA Astrophysics Data System (ADS)

Perez, J. M.; Andrews, K.

2007-11-01

This work describes a method for encoding low-density parity-check (LDPC) codes based on the accumulate-repeat-4-jagged-accumulate (AR4JA) scheme, using the low-density parity-check matrix H instead of the dense generator matrix G. The use of the H matrix to encode allows a significant reduction in memory consumption and provides the encoder design a great flexibility. Also described are new hardware-efficient codes, based on the same kind of protographs, which require less memory storage and area, allowing at the same time a reduction in the encoding delay.

Variational optimization algorithms for uniform matrix product states

NASA Astrophysics Data System (ADS)

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

2018-01-01

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

Random pure states: Quantifying bipartite entanglement beyond the linear statistics.

PubMed

Vivo, Pierpaolo; Pato, Mauricio P; Oshanin, Gleb

2016-05-01

We analyze the properties of entangled random pure states of a quantum system partitioned into two smaller subsystems of dimensions N and M. Framing the problem in terms of random matrices with a fixed-trace constraint, we establish, for arbitrary N≤M, a general relation between the n-point densities and the cross moments of the eigenvalues of the reduced density matrix, i.e., the so-called Schmidt eigenvalues, and the analogous functionals of the eigenvalues of the Wishart-Laguerre ensemble of the random matrix theory. This allows us to derive explicit expressions for two-level densities, and also an exact expression for the variance of von Neumann entropy at finite N,M. Then, we focus on the moments E{K^{a}} of the Schmidt number K, the reciprocal of the purity. This is a random variable supported on [1,N], which quantifies the number of degrees of freedom effectively contributing to the entanglement. We derive a wealth of analytical results for E{K^{a}} for N=2 and 3 and arbitrary M, and also for square N=M systems by spotting for the latter a connection with the probability P(x_{min}^{GUE}≥sqrt[2N]ξ) that the smallest eigenvalue x_{min}^{GUE} of an N×N matrix belonging to the Gaussian unitary ensemble is larger than sqrt[2N]ξ. As a by-product, we present an exact asymptotic expansion for P(x_{min}^{GUE}≥sqrt[2N]ξ) for finite N as ξ→∞. Our results are corroborated by numerical simulations whenever possible, with excellent agreement.

Nonlinear integrable model of Frenkel-like excitations on a ribbon of triangular lattice

NASA Astrophysics Data System (ADS)

Vakhnenko, Oleksiy O.

2015-03-01

Following the considerable progress in nanoribbon technology, we propose to model the nonlinear Frenkel-like excitations on a triangular-lattice ribbon by the integrable nonlinear ladder system with the background-controlled intersite resonant coupling. The system of interest arises as a proper reduction of first general semidiscrete integrable system from an infinite hierarchy. The most significant local conservation laws related to the first general integrable system are found explicitly in the framework of generalized recursive approach. The obtained general local densities are equally applicable to any general semidiscrete integrable system from the respective infinite hierarchy. Using the recovered second densities, the Hamiltonian formulation of integrable nonlinear ladder system with background-controlled intersite resonant coupling is presented. In doing so, the relevant Poisson structure turns out to be essentially nontrivial. The Darboux transformation scheme as applied to the first general semidiscrete system is developed and the key role of Bäcklund transformation in justification of its self-consistency is pointed out. The spectral properties of Darboux matrix allow to restore the whole Darboux matrix thus ensuring generation one more soliton as compared with a priori known seed solution of integrable nonlinear system. The power of Darboux-dressing method is explicitly demonstrated in generating the multicomponent one-soliton solution to the integrable nonlinear ladder system with background-controlled intersite resonant coupling.

Anomalous dynamics of intruders in a crowded environment of mobile obstacles

PubMed Central

Sentjabrskaja, Tatjana; Zaccarelli, Emanuela; De Michele, Cristiano; Sciortino, Francesco; Tartaglia, Piero; Voigtmann, Thomas; Egelhaaf, Stefan U.; Laurati, Marco

2016-01-01

Many natural and industrial processes rely on constrained transport, such as proteins moving through cells, particles confined in nanocomposite materials or gels, individuals in highly dense collectives and vehicular traffic conditions. These are examples of motion through crowded environments, in which the host matrix may retain some glass-like dynamics. Here we investigate constrained transport in a colloidal model system, in which dilute small spheres move in a slowly rearranging, glassy matrix of large spheres. Using confocal differential dynamic microscopy and simulations, here we discover a critical size asymmetry, at which anomalous collective transport of the small particles appears, manifested as a logarithmic decay of the density autocorrelation functions. We demonstrate that the matrix mobility is central for the observed anomalous behaviour. These results, crucially depending on size-induced dynamic asymmetry, are of relevance for a wide range of phenomena ranging from glassy systems to cell biology. PMID:27041068

Entanglement spectrum of random-singlet quantum critical points

NASA Astrophysics Data System (ADS)

Fagotti, Maurizio; Calabrese, Pasquale; Moore, Joel E.

2011-01-01

The entanglement spectrum (i.e., the full distribution of Schmidt eigenvalues of the reduced density matrix) contains more information than the conventional entanglement entropy and has been studied recently in several many-particle systems. We compute the disorder-averaged entanglement spectrum in the form of the disorder-averaged moments TrρAα̲ of the reduced density matrix ρA for a contiguous block of many spins at the random-singlet quantum critical point in one dimension. The result compares well in the scaling limit with numerical studies on the random XX model and is also expected to describe the (interacting) random Heisenberg model. Our numerical studies on the XX case reveal that the dependence of the entanglement entropy and spectrum on the geometry of the Hilbert space partition is quite different than for conformally invariant critical points.

BRST technique for the cosmological density matrix

NASA Astrophysics Data System (ADS)

Barvinsky, A. O.

2013-10-01

The microcanonical density matrix in closed cosmology has a natural definition as a projector on the space of solutions of Wheeler-DeWitt equations, which is motivated by the absence of global non-vanishing charges and energy in spatially closed gravitational systems. Using the BRST/BFV formalism in relativistic phase space of gauge and ghost variables we derive the path integral representation for this projector and the relevant statistical sum. This derivation circumvents the difficulties associated with the open algebra of noncommutative quantum Dirac constraints and the construction/regularization of the physical inner product in the subspace of BRS singlets. This inner product is achieved via the Batalin-Marnelius gauge fixing in the space of BRS-invariant states, which in its turn is shown to be a result of truncation of the BRST/BFV formalism to the "matter" sector of relativistic phase space.

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.

Low-density resin impregnated ceramic article and method for making the same

NASA Technical Reports Server (NTRS)

Tran, Huy K. (Inventor); Henline, William D. (Inventor); Hsu, Ming-ta S. (Inventor); Rasky, Daniel J. (Inventor); Riccitiello, Salvatore R. (Inventor)

1997-01-01

A low-density resin impregnated ceramic article advantageously employed as a structural ceramic ablator comprising a matrix of ceramic fibers. The fibers of the ceramic matrix are coated with an organic resin film. The organic resin can be a thermoplastic resin or a cured thermosetting resin. In one embodiment, the resin is uniformly distributed within the ceramic article. In a second embodiment, the resin is distributed so as to provide a density gradient along at least one direction of the ceramic article. The resin impregnated ceramic article is prepared by providing a matrix of ceramic fibers; immersing the matrix of ceramic fibers in a solution of a solvent and an organic resin infiltrant; and removing the solvent to form a resin film on the ceramic fibers.

Analysis of the progressive failure of brittle matrix composites

NASA Technical Reports Server (NTRS)

Thomas, David J.

1995-01-01

This report investigates two of the most common modes of localized failures, namely, periodic fiber-bridged matrix cracks and transverse matrix cracks. A modification of Daniels' bundle theory is combined with Weibull's weakest link theory to model the statistical distribution of the periodic matrix cracking strength for an individual layer. Results of the model predictions are compared with experimental data from the open literature. Extensions to the model are made to account for possible imperfections within the layer (i.e., nonuniform fiber lengths, irregular crack spacing, and degraded in-situ fiber properties), and the results of these studies are presented. A generalized shear-lag analysis is derived which is capable of modeling the development of transverse matrix cracks in material systems having a general multilayer configuration and under states of full in-plane load. A method for computing the effective elastic properties for the damaged layer at the global level is detailed based upon the solution for the effects of the damage at the local level. This methodology is general in nature and is therefore also applicable to (0(sub m)/90(sub n))(sub s) systems. The characteristic stress-strain response for more general cases is shown to be qualitatively correct (experimental data is not available for a quantitative evaluation), and the damage evolution is recorded in terms of the matrix crack density as a function of the applied strain. Probabilistic effects are introduced to account for the statistical nature of the material strengths, thus allowing cumulative distribution curves for the probability of failure to be generated for each of the example laminates. Additionally, Oh and Finney's classic work on fracture location in brittle materials is extended and combined with the shear-lag analysis. The result is an analytical form for predicting the probability density function for the location of the next transverse crack occurrence within a crack bounded region. The results of this study verified qualitatively the validity of assuming a uniform crack spacing (as was done in the shear-lag model).

Comment on ``Time-Dependent Density-Matrix Renormalization Group: A Systematic Method for the Study of Quantum Many-Body Out-of-Equilibrium Systems''

NASA Astrophysics Data System (ADS)

Luo, H. G.; Xiang, T.; Wang, X. Q.

2003-07-01

A Comment on the Letter by

Improvement of non-destructive fissile mass assays in α low-level waste drums: A matrix correction method based on neutron capture gamma-rays and a neutron generator

NASA Astrophysics Data System (ADS)

Jallu, F.; Loche, F.

2008-08-01

Within the framework of radioactive waste control, non-destructive assay (NDA) methods may be employed. The active neutron interrogation (ANI) method is now well-known and effective in quantifying low α-activity fissile masses (mainly 235U, 239Pu, 241Pu) with low densities, i.e. less than about 0.4, in radioactive waste drums of volumes up to 200 l. The PROMpt Epithermal and THErmal interrogation Experiment (PROMETHEE [F. Jallu, A. Mariani, C. Passard, A.-C. Raoux, H. Toubon, Alpha low level waste control: improvement of the PROMETHEE 6 assay system performances. Nucl. Technol. 153 (January) (2006); C. Passard, A. Mariani, F. Jallu, J. Romeyer-Dherber, H. Recroix, M. Rodriguez, J. Loridon, C. Denis, PROMETHEE: an alpha low level waste assay system using passive and active neutron measurement methods. Nucl. Technol. 140 (December) (2002) 303-314]) based on ANI has been under development since 1996 to reach the incinerating α low level waste (LLW) criterion of about 50 Bq[α] per gram of crude waste (≈50 μg Pu) in 118 l drums on the date the drums are conditioned. Difficulties arise when dealing with matrices containing neutron energy moderators such as H and neutron absorbents such as Cl. These components may have a great influence on the fissile mass deduced from the neutron signal measured by ANI. For example, the calibration coefficient measured in a 118 l drum containing a cellulose matrix (density d = 0.144 g cm -3) may be 50 times higher than that obtained in a poly-vinyl-chloride matrix ( d = 0.253 g cm -3). Without any information on the matrix, the fissile mass is often overestimated due to safety procedures and by considering the most disadvantageous calibration coefficient corresponding to the most absorbing and moderating calibration matrix. The work discussed in this paper was performed at the CEA Nuclear Measurement Laboratory in France. It concerns the development of a matrix effect correction method, which consists in identifying and quantifying the matrix components by using prompt gamma-rays following neutron capture. The method aims to refine the value of the adequate calibration coefficient used for ANI analysis. This paper presents the final results obtained for 118 l waste drums with low α-activity and low density. This paper discusses the experimental and modelling studies and describes the development of correction abacuses based on gamma-ray spectrometry signals.

Algebraic reconstruction for 3D magnetic resonance-electrical impedance tomography (MREIT) using one component of magnetic flux density.

PubMed

Ider, Y Ziya; Onart, Serkan

2004-02-01

Magnetic resonance-electrical impedance tomography (MREIT) algorithms fall into two categories: those utilizing internal current density and those utilizing only one component of measured magnetic flux density. The latter group of algorithms have the advantage that the object does not have to be rotated in the magnetic resonance imaging (MRI) system. A new algorithm which uses only one component of measured magnetic flux density is developed. In this method, the imaging problem is formulated as the solution of a non-linear matrix equation which is solved iteratively to reconstruct resistivity. Numerical simulations are performed to test the algorithm both for noise-free and noisy cases. The uniqueness of the solution is monitored by looking at the singular value behavior of the matrix and it is shown that at least two current injection profiles are necessary. The method is also modified to handle region-of-interest reconstructions. In particular it is shown that, if the image of a certain xy-slice is sought for, then it suffices to measure the z-component of magnetic flux density up to a distance above and below that slice. The method is robust and has good convergence behavior for the simulation phantoms used.

A cross-diffusion system derived from a Fokker-Planck equation with partial averaging

NASA Astrophysics Data System (ADS)

Jüngel, Ansgar; Zamponi, Nicola

2017-02-01

A cross-diffusion system for two components with a Laplacian structure is analyzed on the multi-dimensional torus. This system, which was recently suggested by P.-L. Lions, is formally derived from a Fokker-Planck equation for the probability density associated with a multi-dimensional Itō process, assuming that the diffusion coefficients depend on partial averages of the probability density with exponential weights. A main feature is that the diffusion matrix of the limiting cross-diffusion system is generally neither symmetric nor positive definite, but its structure allows for the use of entropy methods. The global-in-time existence of positive weak solutions is proved and, under a simplifying assumption, the large-time asymptotics is investigated.

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

NASA Astrophysics Data System (ADS)

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

2016-12-01

Poly(dimethylacrylamide) (PDMA) based matrix materials were developed for laser-based in situ solid phase peptide synthesis to produce high density arrays. In this specific array synthesis approach, amino acid derivatives are embedded into a matrix material, serving as a ;solid; solvent material at room temperature. Then, a laser pulse transfers this mixture to the target position on a synthesis slide, where the peptide array is synthesized. Upon heating above the glass transition temperature of the matrix material, it softens, allowing diffusion of the amino acid derivatives to the synthesis surface and serving as a solvent for peptide bond formation. Here, we synthesized PDMA six-arm star polymers, offering the desired matrix material properties, using atom transfer radical polymerization. With the synthesized polymers as matrix material, we structured and synthesized arrays with combinatorial laser transfer. With densities of up to 20,000 peptide spots per cm2, the resolution could be increased compared to the commercially available standard matrix material. Time-of-Flight Secondary Ion Mass Spectrometry experiments revealed the penetration behavior of an amino acid derivative into the prepared acceptor synthesis surface and the effectiveness of the washing protocols.

Decay of correlations between cross-polarized electromagnetic waves in a two-dimensional random medium.

PubMed

Gorodnichev, E E

2018-04-01

The problem of multiple scattering of polarized light in a two-dimensional medium composed of fiberlike inhomogeneities is studied. The attenuation lengths for the density matrix elements are calculated. For a highly absorbing medium it is found that, as the sample thickness increases, the intensity of waves polarized along the fibers decays faster than the other density matrix elements. With further increase in the sample thickness, the off-diagonal elements which are responsible for correlations between the cross-polarized waves disappear. In the asymptotic limit of very thick samples the scattered light proves to be polarized perpendicular to the fibers. The difference in the attenuation lengths between the density matrix elements results in a nonmonotonic depth dependence of the degree of polarization. In the opposite case of a weakly absorbing medium, the off-diagonal element of the density matrix and, correspondingly, the correlations between the cross-polarized fields are shown to decay faster than the intensity of waves polarized along and perpendicular to the fibers.

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

PubMed

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

2018-04-28

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

Probabilistic homogenization of random composite with ellipsoidal particle reinforcement by the iterative stochastic finite element method

NASA Astrophysics Data System (ADS)

Sokołowski, Damian; Kamiński, Marcin

2018-01-01

This study proposes a framework for determination of basic probabilistic characteristics of the orthotropic homogenized elastic properties of the periodic composite reinforced with ellipsoidal particles and a high stiffness contrast between the reinforcement and the matrix. Homogenization problem, solved by the Iterative Stochastic Finite Element Method (ISFEM) is implemented according to the stochastic perturbation, Monte Carlo simulation and semi-analytical techniques with the use of cubic Representative Volume Element (RVE) of this composite containing single particle. The given input Gaussian random variable is Young modulus of the matrix, while 3D homogenization scheme is based on numerical determination of the strain energy of the RVE under uniform unit stretches carried out in the FEM system ABAQUS. The entire series of several deterministic solutions with varying Young modulus of the matrix serves for the Weighted Least Squares Method (WLSM) recovery of polynomial response functions finally used in stochastic Taylor expansions inherent for the ISFEM. A numerical example consists of the High Density Polyurethane (HDPU) reinforced with the Carbon Black particle. It is numerically investigated (1) if the resulting homogenized characteristics are also Gaussian and (2) how the uncertainty in matrix Young modulus affects the effective stiffness tensor components and their PDF (Probability Density Function).

Effect of bidispersity in grafted chain length on grafted chain conformations and potential of mean force between polymer grafted nanoparticles in a homopolymer matrix.

PubMed

Nair, Nitish; Wentzel, Nathaniel; Jayaraman, Arthi

2011-05-21

In efforts to produce polymeric materials with tailored physical properties, significant interest has grown around the ability to control the spatial organization of nanoparticles in polymer nanocomposites. One way to achieve controlled particle arrangement is by grafting the nanoparticle surface with polymers that are compatible with the matrix, thus manipulating the interfacial interactions between the nanoparticles and the polymer matrix. Previous work has shown that the molecular weight of the grafted polymer, both at high grafting density and low grafting density, plays a key role in dictating the effective inter-particle interactions in a polymer matrix. At high grafting density nanoparticles disperse (aggregate) if the graft molecular weight is higher (lower) than the matrix molecular weight. At low grafting density the longer grafts can better shield the nanoparticle surface from direct particle-particle contacts than the shorter grafts and lead to the dispersion of the grafted particles in the matrix. Despite the importance of graft molecular weight, and evidence of non-trivial effects of polydispersity of chains grafted on flat surfaces, most theoretical work on polymer grafted nanoparticles has only focused on monodisperse grafted chains. In this paper, we focus on how bidispersity in grafted chain lengths affects the grafted chain conformations and inter-particle interactions in an implicit solvent and in a dense homopolymer polymer matrix. We first present the effects of bidispersity on grafted chain conformations in a single polymer grafted particle using purely Monte Carlo (MC) simulations. This is followed by calculations of the potential of mean force (PMF) between two grafted particles in a polymer matrix using a self-consistent Polymer Reference Interaction Site Model theory-Monte Carlo simulation approach. Monte Carlo simulations of a single polymer grafted particle in an implicit solvent show that in the bidisperse polymer grafted particles with an equal number of short and long grafts at low to medium grafting density, the short grafts are in a more coiled up conformation (lower radius of gyration) than their monodisperse counterparts to provide a larger free volume to the longer grafts so they can gain conformational entropy. The longer grafts do not show much difference in conformation from their monodisperse counterparts at low grafting density, but at medium grafting density the longer grafts exhibit less stretched conformations (lower radius of gyration) as compared to their monodisperse counterparts. In the presence of an explicit homopolymer matrix, the longer grafts are more compressed by the matrix homopolymer chains than the short grafts. We observe that the potential of mean force between bidisperse grafted particles has features of the PMF of monodisperse grafted particles with short grafts and monodisperse grafted particles with long grafts. The value of the PMF at contact is governed by the short grafts and values at large inter-particle distances are governed by the longer grafts. Further comparison of the PMF for bidisperse and monodisperse polymer grafted particles in a homopolymer matrix at varying parameters shows that the effects of matrix chain length, matrix packing fraction, grafting density, and particle curvature on the PMF between bidisperse polymer grafted particles are similar to those seen between monodisperse polymer grafted particles. © 2011 American Institute of Physics.

Semiclassics for matrix Hamiltonians: The Gutzwiller trace formula with applications to graphene-type systems

NASA Astrophysics Data System (ADS)

Vogl, M.; Pankratov, O.; Shallcross, S.

2017-07-01

We present a tractable and physically transparent semiclassical theory of matrix-valued Hamiltonians, i.e., those that describe quantum systems with internal degrees of freedoms, based on a generalization of the Gutzwiller trace formula for a n ×n dimensional Hamiltonian H (p ̂,q ̂) . The classical dynamics is governed by n Hamilton-Jacobi (HJ) equations that act in a phase space endowed with a classical Berry curvature encoding anholonomy in the parallel transport of the eigenvectors of H (p ,q ) ; these vectors describe the internal structure of the semiclassical particles. At the O (ℏ1) level and for nondegenerate HJ systems, this curvature results in an additional semiclassical phase composed of (i) a Berry phase and (ii) a dynamical phase resulting from the classical particles "moving through the Berry curvature". We show that the dynamical part of this semiclassical phase will, generally, be zero only for the case in which the Berry phase is topological (i.e., depends only on the winding number). We illustrate the method by calculating the Landau spectrum for monolayer graphene, the four-band model of AB bilayer graphene, and for a more complicated matrix Hamiltonian describing the silicene band structure. Finally, we apply our method to an inhomogeneous system consisting of a strain engineered one-dimensional moiré in bilayer graphene, finding localized states near the Dirac point that arise from electron trapping in a semiclassical moiré potential. The semiclassical density of states of these localized states we show to be in perfect agreement with an exact quantum mechanical calculation of the density of states.

Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Analytical gradients.

PubMed

Łazarski, Roman; Burow, Asbjörn Manfred; Grajciar, Lukáš; Sierka, Marek

2016-10-30

A full implementation of analytical energy gradients for molecular and periodic systems is reported in the TURBOMOLE program package within the framework of Kohn-Sham density functional theory using Gaussian-type orbitals as basis functions. Its key component is a combination of density fitting (DF) approximation and continuous fast multipole method (CFMM) that allows for an efficient calculation of the Coulomb energy gradient. For exchange-correlation part the hierarchical numerical integration scheme (Burow and Sierka, Journal of Chemical Theory and Computation 2011, 7, 3097) is extended to energy gradients. Computational efficiency and asymptotic O(N) scaling behavior of the implementation is demonstrated for various molecular and periodic model systems, with the largest unit cell of hematite containing 640 atoms and 19,072 basis functions. The overall computational effort of energy gradient is comparable to that of the Kohn-Sham matrix formation. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Principles of Quantum Mechanics

NASA Astrophysics Data System (ADS)

Landé, Alfred

2013-10-01

Preface; Introduction: 1. Observation and interpretation; 2. Difficulties of the classical theories; 3. The purpose of quantum theory; Part I. Elementary Theory of Observation (Principle of Complementarity): 4. Refraction in inhomogeneous media (force fields); 5. Scattering of charged rays; 6. Refraction and reflection at a plane; 7. Absolute values of momentum and wave length; 8. Double ray of matter diffracting light waves; 9. Double ray of matter diffracting photons; 10. Microscopic observation of ρ (x) and σ (p); 11. Complementarity; 12. Mathematical relation between ρ (x) and σ (p) for free particles; 13. General relation between ρ (q) and σ (p); 14. Crystals; 15. Transition density and transition probability; 16. Resultant values of physical functions; matrix elements; 17. Pulsating density; 18. General relation between ρ (t) and σ (є); 19. Transition density; matrix elements; Part II. The Principle of Uncertainty: 20. Optical observation of density in matter packets; 21. Distribution of momenta in matter packets; 22. Mathematical relation between ρ and σ; 23. Causality; 24. Uncertainty; 25. Uncertainty due to optical observation; 26. Dissipation of matter packets; rays in Wilson Chamber; 27. Density maximum in time; 28. Uncertainty of energy and time; 29. Compton effect; 30. Bothe-Geiger and Compton-Simon experiments; 31. Doppler effect; Raman effect; 32. Elementary bundles of rays; 33. Jeans' number of degrees of freedom; 34. Uncertainty of electromagnetic field components; Part III. The Principle of Interference and Schrödinger's equation: 35. Physical functions; 36. Interference of probabilities for p and q; 37. General interference of probabilities; 38. Differential equations for Ψp (q) and Xq (p); 39. Differential equation for фβ (q); 40. The general probability amplitude Φβ' (Q); 41. Point transformations; 42. General theorem of interference; 43. Conjugate variables; 44. Schrödinger's equation for conservative systems; 45. Schrödinger's equation for non-conservative systems; 46. Pertubation theory; 47. Orthogonality, normalization and Hermitian conjugacy; 48. General matrix elements; Part IV. The Principle of Correspondence: 49. Contact transformations in classical mechanics; 50. Point transformations; 51. Contact transformations in quantum mechanics; 52. Constants of motion and angular co-ordinates; 53. Periodic orbits; 54. De Broglie and Schrödinger function; correspondence to classical mechanics; 55. Packets of probability; 56. Correspondence to hydrodynamics; 57. Motion and scattering of wave packets; 58. Formal correspondence between classical and quantum mechanics; Part V. Mathematical Appendix: Principle of Invariance: 59. The general theorem of transformation; 60. Operator calculus; 61. Exchange relations; three criteria for conjugacy; 62. First method of canonical transformation; 63. Second method of canonical transformation; 64. Proof of the transformation theorem; 65. Invariance of the matrix elements against unitary transformations; 66. Matrix mechanics; Index of literature; Index of names and subjects.

CUGatesDensity—Quantum circuit analyser extended to density matrices

NASA Astrophysics Data System (ADS)

Loke, T.; Wang, J. B.

2013-12-01

CUGatesDensity is an extension of the original quantum circuit analyser CUGates (Loke and Wang, 2011) [7] to provide explicit support for the use of density matrices. The new package enables simulation of quantum circuits involving statistical ensemble of mixed quantum states. Such analysis is of vital importance in dealing with quantum decoherence, measurements, noise and error correction, and fault tolerant computation. Several examples involving mixed state quantum computation are presented to illustrate the use of this package. Catalogue identifier: AEPY_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEPY_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.: 5368 No. of bytes in distributed program, including test data, etc.: 143994 Distribution format: tar.gz Programming language: Mathematica. Computer: Any computer installed with a copy of Mathematica 6.0 or higher. Operating system: Any system with a copy of Mathematica 6.0 or higher installed. Classification: 4.15. Nature of problem: To simulate arbitrarily complex quantum circuits comprised of single/multiple qubit and qudit quantum gates with mixed state registers. Solution method: A density matrix representation for mixed states and a state vector representation for pure states are used. The construct is based on an irreducible form of matrix decomposition, which allows a highly efficient implementation of general controlled gates with multiple conditionals. Running time: The examples provided in the notebook CUGatesDensity.nb take approximately 30 s to run on a laptop PC.

Long-range corrected density functional through the density matrix expansion based semilocal exchange hole.

PubMed

Patra, Bikash; Jana, Subrata; Samal, Prasanjit

2018-03-28

The exchange hole, which is one of the principal constituents of the density functional formalism, can be used to design accurate range-separated hybrid functionals in association with appropriate correlation. In this regard, the exchange hole derived from the density matrix expansion has gained attention due to its fulfillment of some of the desired exact constraints. Thus, the new long-range corrected density functional proposed here combines the meta generalized gradient approximation level exchange functional designed from the density matrix expansion based exchange hole coupled with the ab initio Hartree-Fock exchange through the range separation of the Coulomb interaction operator using the standard error function technique. Then, in association with the Lee-Yang-Parr correlation functional, the assessment and benchmarking of the above newly constructed range-separated functional with various well-known test sets shows its reasonable performance for a broad range of molecular properties, such as thermochemistry, non-covalent interaction and barrier heights of the chemical reactions.

Synthesis and characterization of aluminium–alumina micro- and nano-composites by spark plasma sintering

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

Dash, K., E-mail: khushbudash@gmail.com; Chaira, D.; Ray, B.C.

Graphical abstract: The evolution of microstructure by varying the particle size of reinforcement in the matrix employing spark plasma sintering has been demonstrated here in Al–Al{sub 2}O{sub 3} system. An emphasis has been laid on varying the reinforcement particle size and evaluating the microstructural morphologies and their implications on mechanical performance of the composites. Nanocomposites of 0.5, 1, 3, 5, 7 volume % alumina (average size < 50 nm) reinforced in aluminium matrix were fabricated by powder metallurgy route using spark plasma sintering technique technique at a temperature of 773 K and pressure of 50 MPa. Another set of specimensmore » having composition 1, 5, 20 vol.% of alumina (average size ∼ 10 μm) had been fabricated to compare the physical as well as mechanical attributes of the microcomposite as well as the nanocomposites. These micro- and nano-composites have been characterized using X-ray diffraction, scanning electron microscopy and transmission electron microscopy followed by density, microhardness and nanoindentation measurements. The alumina nanoparticles revealed an interface showing appreciable physical intimacy with the aluminium matrix compared to that of the alumina microparticles. The interfacial integrity in case of nanocomposites is better than in the microcomposite which has been studied using microscopic techniques. Spark plasma sintering imparts enhanced densification as well as matrix-reinforcement proximity which has been corroborated with the experimental results. - Highlights: • The Al–Al{sub 2}O{sub 3} micro- and nano-composites fabricated by spark plasma sintering. • Better matrix-reinforcement integrity in nanocomposites than microcomposites. • Spark plasma sintering method results in higher density and hardness values. • High density and hardness values of nanocomposites than microcomposites. • High dislocation density in spark plasma sintered Al–Al{sub 2}O{sub 3} composites. - Abstract: In the present study, an emphasis has been laid on evaluation of the microstructural morphologies and their implications on mechanical performance of the composites by varying the reinforcement particle size. Nanocomposites of 0.5, 1, 3, 5, 7 volume % alumina (average size < 50 nm) and microcomposites of 1, 5, 20 volume % of alumina (average size ∼ 10 μm) reinforced in aluminium matrix were fabricated by spark plasma sintering technique at a temperature of 773 K and pressure of 50 MPa. These micro- and nano-composites have been characterized using X-ray diffraction, scanning electron microscopy and transmission electron microscopy followed by density, microhardness and nanoindentation hardness measurements. The alumina nanoparticles revealed appreciable physical intimacy with the aluminium matrix than that of alumina microparticles. The highest nanohardness recorded 0.85 GPa and 99% densification for 7 and 1 vol.% Al–Al{sub 2}O{sub 3} nancomposites respectively. Spark plasma sintering imparts enhanced densification and matrix-reinforcement proximity which have been corroborated with the experimental results.« less

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

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

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

Simple expression for the quantum Fisher information matrix

NASA Astrophysics Data System (ADS)

Šafránek, Dominik

2018-04-01

Quantum Fisher information matrix (QFIM) is a cornerstone of modern quantum metrology and quantum information geometry. Apart from optimal estimation, it finds applications in description of quantum speed limits, quantum criticality, quantum phase transitions, coherence, entanglement, and irreversibility. We derive a surprisingly simple formula for this quantity, which, unlike previously known general expression, does not require diagonalization of the density matrix, and is provably at least as efficient. With a minor modification, this formula can be used to compute QFIM for any finite-dimensional density matrix. Because of its simplicity, it could also shed more light on the quantum information geometry in general.

Processing and properties of SiC whisker reinforced Si sub 3 N sub 4 ceramic matrix composites

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

Nunn, S.D.

1991-01-01

Silicon carbide whiskers reinforced silicon nitride ceramic matrix composites were pressureless sintered to high density by liquid phase sintering. Important processing parameters included: whisker dispersion by ultrasonic shear homogenization, particle refinement by attrition milling, pressure slip casting to obtain high greed densities, and sintering in a protective powder bed to limit decomposition. Composites with a {beta}20-Si{sub 3}N{sub 4} solid solution matrix containing 20 vol.% SiC whiskers were sintered to 98-100% theoretical density; composites having a Si{sub 3}N{sub 4} matrix containing YAG sintering aid were sintered to 98% of the theoretical density with 20 vol.% SiC whiskers, and 94% density withmore » 30 vol.% SiC whiskers. Analysis of the pressureless sintered composites revealed orientation of the SiC whiskers and the Si{sub 3}N{sub 4} matrix grains. The mechanical properties of hot pressed Si{sub 3}N{sub 4} composites reinforced with 20 vol.% SiC whiskers were shown to depend on the characteristics of the intergranular phase. Variations in the properties of the composites were analyzed in terms of the amount and morphology of the secondary phase, and the development of internal residual stresses due to the thermal expansion mismatch between the sintering aid phase at the grain boundaries.« less

Magnetic phase diagrams of amorphous (Ni100-xFex)-metalloid alloys: The key role of the electronic density of states at the Fermi level for the onset of magnetic order

NASA Astrophysics Data System (ADS)

Kiss, L. F.; Bakonyi, I.

2017-11-01

There have been extended studies on the appearance of ferromagnetism in transition-metal-metalloid (MD) glasses. In particular, the paramagnetic (PM) to ferromagnetic (FM) transition has been investigated on numerous (Ni100-xFex)-MD alloys upon the introduction of Fe where MD can represent a combination of various metalloid elements, while keeping the metal/metalloid ratio constant. It has been reported that adding a sufficient amount of Fe to a Pauli PM Ni-MD alloy matrix first induces a spin-glass (SG) state at low temperatures which goes over to a PM state at higher temperatures. Beyond a certain Fe content, xc, the SG state transforms to a FM state upon increasing the temperature. By plotting the characteristic transition temperatures as a function of the Fe content, a magnetic phase diagram can be constructed for each Ni-Fe-MD system which has a multicritical point (MCP) at xc. By using the reported magnetic phase diagrams of various Ni-Fe-MD alloy systems, it is shown that the critical Fe content, xc scales inversely with the density of states at the Fermi level, N(EF), of the parent Ni-MD matrix. This means that the higher the N(EF), the lower the critical Fe content to induce ferromagnetism in the Ni-MD matrix. This is then discussed in terms of the Stoner enhancement factor, S, which characterizes the tendency of the matrix to become ferromagnetic.

Numerical time evolution of ETH spin chains by means of matrix product density operators

NASA Astrophysics Data System (ADS)

White, Christopher; Zaletel, Michael; Mong, Roger; Refael, Gil

We introduce a method for approximating density operators of 1D systems that, when combined with a standard framework for time evolution (TEBD), makes possible simulation of the dynamics of strongly thermalizing systems to arbitrary times. We demonstrate that the method works on both near-equilibrium initial states (Gibbs states with spatially varying temperatures) and far-from-equilibrium initial states, including quenches across phase transitions and pure states. This work was supported by the National Science Foundation Graduate Research Fellowship under Grant No. DGE \\x901144469 and by the Caltech IQIM, an NSF Physics Frontiers Center with support of the Gordon and Betty Moore.

Multivariate Granger causality: an estimation framework based on factorization of the spectral density matrix

PubMed Central

Wen, Xiaotong; Rangarajan, Govindan; Ding, Mingzhou

2013-01-01

Granger causality is increasingly being applied to multi-electrode neurophysiological and functional imaging data to characterize directional interactions between neurons and brain regions. For a multivariate dataset, one might be interested in different subsets of the recorded neurons or brain regions. According to the current estimation framework, for each subset, one conducts a separate autoregressive model fitting process, introducing the potential for unwanted variability and uncertainty. In this paper, we propose a multivariate framework for estimating Granger causality. It is based on spectral density matrix factorization and offers the advantage that the estimation of such a matrix needs to be done only once for the entire multivariate dataset. For any subset of recorded data, Granger causality can be calculated through factorizing the appropriate submatrix of the overall spectral density matrix. PMID:23858479

Revealing electronic open quantum systems with subsystem TDDFT

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

Krishtal, Alisa, E-mail: alisa.krishtal@rutgers.edu; Pavanello, Michele, E-mail: m.pavanello@rutgers.edu

2016-03-28

Open quantum systems (OQSs) are perhaps the most realistic systems one can approach through simulations. In recent years, describing OQSs with Density Functional Theory (DFT) has been a prominent avenue of research with most approaches based on a density matrix partitioning in conjunction with an ad-hoc description of system-bath interactions. We propose a different theoretical approach to OQSs based on partitioning of the electron density. Employing the machinery of subsystem DFT (and its time-dependent extension), we provide a novel way of isolating and analyzing the various terms contributing to the coupling between the system and the surrounding bath. To illustratemore » the theory, we provide numerical simulations on a toy system (a molecular dimer) and on a condensed phase system (solvated excimer). The simulations show that non-Markovian dynamics in the electronic system-bath interactions are important in chemical applications. For instance, we show that the superexchange mechanism of transport in donor-bridge-acceptor systems is a non-Markovian interaction between the donor-acceptor (OQS) with the bridge (bath) which is fully characterized by real-time subsystem time-dependent DFT.« less

Revealing electronic open quantum systems with subsystem TDDFT.

PubMed

Krishtal, Alisa; Pavanello, Michele

2016-03-28

Open quantum systems (OQSs) are perhaps the most realistic systems one can approach through simulations. In recent years, describing OQSs with Density Functional Theory (DFT) has been a prominent avenue of research with most approaches based on a density matrix partitioning in conjunction with an ad-hoc description of system-bath interactions. We propose a different theoretical approach to OQSs based on partitioning of the electron density. Employing the machinery of subsystem DFT (and its time-dependent extension), we provide a novel way of isolating and analyzing the various terms contributing to the coupling between the system and the surrounding bath. To illustrate the theory, we provide numerical simulations on a toy system (a molecular dimer) and on a condensed phase system (solvated excimer). The simulations show that non-Markovian dynamics in the electronic system-bath interactions are important in chemical applications. For instance, we show that the superexchange mechanism of transport in donor-bridge-acceptor systems is a non-Markovian interaction between the donor-acceptor (OQS) with the bridge (bath) which is fully characterized by real-time subsystem time-dependent DFT.

Revealing electronic open quantum systems with subsystem TDDFT

NASA Astrophysics Data System (ADS)

Krishtal, Alisa; Pavanello, Michele

2016-03-01

Open quantum systems (OQSs) are perhaps the most realistic systems one can approach through simulations. In recent years, describing OQSs with Density Functional Theory (DFT) has been a prominent avenue of research with most approaches based on a density matrix partitioning in conjunction with an ad-hoc description of system-bath interactions. We propose a different theoretical approach to OQSs based on partitioning of the electron density. Employing the machinery of subsystem DFT (and its time-dependent extension), we provide a novel way of isolating and analyzing the various terms contributing to the coupling between the system and the surrounding bath. To illustrate the theory, we provide numerical simulations on a toy system (a molecular dimer) and on a condensed phase system (solvated excimer). The simulations show that non-Markovian dynamics in the electronic system-bath interactions are important in chemical applications. For instance, we show that the superexchange mechanism of transport in donor-bridge-acceptor systems is a non-Markovian interaction between the donor-acceptor (OQS) with the bridge (bath) which is fully characterized by real-time subsystem time-dependent DFT.

Matrix- and tensor-based recommender systems for the discovery of currently unknown inorganic compounds

NASA Astrophysics Data System (ADS)

Seko, Atsuto; Hayashi, Hiroyuki; Kashima, Hisashi; Tanaka, Isao

2018-01-01

Chemically relevant compositions (CRCs) and atomic arrangements of inorganic compounds have been collected as inorganic crystal structure databases. Machine learning is a unique approach to search for currently unknown CRCs from vast candidates. Herein we propose matrix- and tensor-based recommender system approaches to predict currently unknown CRCs from database entries of CRCs. Firstly, the performance of the recommender system approaches to discover currently unknown CRCs is examined. A Tucker decomposition recommender system shows the best discovery rate of CRCs as the majority of the top 100 recommended ternary and quaternary compositions correspond to CRCs. Secondly, systematic density functional theory (DFT) calculations are performed to investigate the phase stability of the recommended compositions. The phase stability of the 27 compositions reveals that 23 currently unknown compounds are newly found to be stable. These results indicate that the recommender system has great potential to accelerate the discovery of new compounds.

Thick-tissue bioreactor as a platform for long-term organotypic culture and drug delivery.

PubMed

Markov, Dmitry A; Lu, Jenny Q; Samson, Philip C; Wikswo, John P; McCawley, Lisa J

2012-11-07

We have developed a novel, portable, gravity-fed, microfluidics-based platform suitable for optical interrogation of long-term organotypic cell culture. This system is designed to provide convenient control of cell maintenance, nutrients, and experimental reagent delivery to tissue-like cell densities housed in a transparent, low-volume microenvironment. To demonstrate the ability of our Thick-Tissue Bioreactor (TTB) to provide stable, long-term maintenance of high-density cellular arrays, we observed the morphogenic growth of human mammary epithelial cell lines, MCF-10A and their invasive variants, cultured under three-dimensional (3D) conditions inside our system. Over the course of 21 days, these cells typically develop into hollow "mammospheres" if cultured in standard 3D Matrigel. This complex morphogenic process requires alterations in a variety of cellular functions, including degradation of extracellular matrix that is regulated by cell-produced matrix proteinases. For our "drug" delivery testing and validation experiments we have introduced proteinase inhibitors into the fluid supply system, and we observed both reduced proteinase activity and inhibited cellular morphogenesis. The size inhibition results correlated well with the overall proteinase activities of the tested cells.

Identification of materials hidden inside a sea-going cargo container filled with an organic cargo by using the tagged neutron inspection system

NASA Astrophysics Data System (ADS)

Sudac, Davorin; Matika, Dario; Valkovic, Vladivoj

2008-04-01

A tagged neutron inspection system was used to search for the presence of explosives hidden inside a sea-going cargo container. Several measurements were done with paper, semtex1a and flour samples placed inside a container filled with an organic cargo made of wooden plates. The results of time-of-flight and gamma-ray spectra measurements obtained with a 14 MeV tagged neutron beam have shown that the investigated materials could be well distinguished in a triangle plot with the following coordinates: the number of counts in the carbon peak, the number of counts in the oxygen peak and the number of counts in the transmitted neutron peak. The signature from the semtex1a explosive could be distinguished from the paper and flour signatures in the organic cargo by using the transmission detectors. Some knowledge about the organic matrix type and density is required, otherwise a high rate of false alarm could be expected. According to the present measurements it seems that the system will work in the organic matrix if its density is ⩽0.25 g/cm 3.

Application of Semi-Definite Programming for Many-Fermion Systems

NASA Astrophysics Data System (ADS)

Zhao, Zhengji; Braams, Bastiaan; Fukuda, Mituhiro; Overton, Michael

2003-03-01

The ground state energy and other important observables of a many-fermion system with one- and two-body interactions only can all be obtained from the first order and second order Reduced Density Matrices (RDM's) of the system. Using these density matrices and a family of associated representability conditions one may obtain an approximation method for electronic structure theory that is in the mathematical form of Semi-Definite Programming (SDP): minimize a linear matrix functional over a space of positive semidefinite matrices subject to linear constraints. The representability conditions are some known necessary conditions, starting with the well-known P, Q, and G conditions [Claude Garrod and Jerome K. Percus, Reducation of the N-Particle Variational Problem, J. Math. Phys. 5 (1964) 1756-1776]. The RDM method with SDP has great potential advantages over the wave function method when the particle number N is large. The dimension of the full configuration space increases exponentially with N, but in RDM method with SDP the dimension of the objective matrix (which includes RDM's) increases only polynomially with N. We will report on the effect of adding the generalized three-index conditions proposed in [R. M. Erdahl, Representability, Int. J. Quantum Chem. 13 (1978) 697-718].

Simple Derivation of the Lindblad Equation

ERIC Educational Resources Information Center

Pearle, Philip

2012-01-01

The Lindblad equation is an evolution equation for the density matrix in quantum theory. It is the general linear, Markovian, form which ensures that the density matrix is Hermitian, trace 1, positive and completely positive. Some elementary examples of the Lindblad equation are given. The derivation of the Lindblad equation presented here is…

A study of optical, mechanical and electrical properties of poly(methacrylic acid)/TiO2 nanocomposite

NASA Astrophysics Data System (ADS)

AL-Baradi, Ateyyah M.; Al-Shehri, Samar F.; Badawi, Ali; Merazga, Amar; Atta, A. A.

2018-06-01

This work is concerned with the study of the effect of titanium dioxide (TiO2) nanofillers on the optical, mechanical and electrical properties of poly(methacrylic acid) (PMAA) networks as a function of TiO2 concentration and crosslink density. The structure of the prepared samples was investigated by X-ray diffractometry (XRD) and Transmittance Electron Microscope (TEM). XRD results showed a single phase for the nanocomposites indicating that no large TiO2 aggregates in the polymer matrix. The optical properties of the prepared samples including the absorption, transmittance, energy band gap and refractive index were explored using Spectrophotometer. These measurements showed that there is a red-shift in the absorption caused by the increase of TiO2 concentration. However, the crosslink density in the polymer plays no role in changing the absorption. The energy band gap (Eg) decreases with increasing the concentration of TiO2 in the polymer matrix; whereas Eg increases with increasing the crosslink density. Moreover, the mechanical properties of PMAA/TiO2 nanocomposites by Dynamic Mechanical Analysis (DMA) showed that the viscoelasticity of PMAA decreases with adding TiO2 nanoparticles and the glass transition temperature (Tg) was also found to drop from 130 °C to 114 °C. Finally, the DC conductivity of the obtained systems was found to increase with increasing TiO2 nanoparticles in the matrix.

Systematic sparse matrix error control for linear scaling electronic structure calculations.

PubMed

Rubensson, Emanuel H; Sałek, Paweł

2005-11-30

Efficient truncation criteria used in multiatom blocked sparse matrix operations for ab initio calculations are proposed. As system size increases, so does the need to stay on top of errors and still achieve high performance. A variant of a blocked sparse matrix algebra to achieve strict error control with good performance is proposed. The presented idea is that the condition to drop a certain submatrix should depend not only on the magnitude of that particular submatrix, but also on which other submatrices that are dropped. The decision to remove a certain submatrix is based on the contribution the removal would cause to the error in the chosen norm. We study the effect of an accumulated truncation error in iterative algorithms like trace correcting density matrix purification. One way to reduce the initial exponential growth of this error is presented. The presented error control for a sparse blocked matrix toolbox allows for achieving optimal performance by performing only necessary operations needed to maintain the requested level of accuracy. Copyright 2005 Wiley Periodicals, Inc.

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.

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

2016-07-07

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.

Encoding the structure of many-body localization with matrix product operators

NASA Astrophysics Data System (ADS)

Pekker, David; Clark, Bryan K.

2017-01-01

Anderson insulators are noninteracting disordered systems which have localized single-particle eigenstates. The interacting analog of Anderson insulators are the many-body localized (MBL) phases. The spectrum of the many-body eigenstates of an Anderson insulator is efficiently represented as a set of product states over the single-particle modes. We show that product states over matrix product operators of small bond dimension is the corresponding efficient description of the spectrum of an MBL insulator. In this language all of the many-body eigenstates are encoded by matrix product states (i.e., density matrix renormalization group wave functions) consisting of only two sets of low bond dimension matrices per site: the Gi matrices corresponding to the local ground state on site i and the Ei matrices corresponding to the local excited state. All 2n eigenstates can be generated from all possible combinations of these sets of matrices.

Asymmetric correlation matrices: an analysis of financial data

NASA Astrophysics Data System (ADS)

Livan, G.; Rebecchi, L.

2012-06-01

We analyse the spectral properties of correlation matrices between distinct statistical systems. Such matrices are intrinsically non-symmetric, and lend themselves to extend the spectral analyses usually performed on standard Pearson correlation matrices to the realm of complex eigenvalues. We employ some recent random matrix theory results on the average eigenvalue density of this type of matrix to distinguish between noise and non-trivial correlation structures, and we focus on financial data as a case study. Namely, we employ daily prices of stocks belonging to the American and British stock exchanges, and look for the emergence of correlations between two such markets in the eigenvalue spectrum of their non-symmetric correlation matrix. We find several non trivial results when considering time-lagged correlations over short lags, and we corroborate our findings by additionally studying the asymmetric correlation matrix of the principal components of our datasets.

Linear scaling computation of the Fock matrix. II. Rigorous bounds on exchange integrals and incremental Fock build

NASA Astrophysics Data System (ADS)

Schwegler, Eric; Challacombe, Matt; Head-Gordon, Martin

1997-06-01

A new linear scaling method for computation of the Cartesian Gaussian-based Hartree-Fock exchange matrix is described, which employs a method numerically equivalent to standard direct SCF, and which does not enforce locality of the density matrix. With a previously described method for computing the Coulomb matrix [J. Chem. Phys. 106, 5526 (1997)], linear scaling incremental Fock builds are demonstrated for the first time. Microhartree accuracy and linear scaling are achieved for restricted Hartree-Fock calculations on sequences of water clusters and polyglycine α-helices with the 3-21G and 6-31G basis sets. Eightfold speedups are found relative to our previous method. For systems with a small ionization potential, such as graphitic sheets, the method naturally reverts to the expected quadratic behavior. Also, benchmark 3-21G calculations attaining microhartree accuracy are reported for the P53 tetramerization monomer involving 698 atoms and 3836 basis functions.

Entropy Production and Non-Equilibrium Steady States

NASA Astrophysics Data System (ADS)

Suzuki, Masuo

2013-01-01

The long-term issue of entropy production in transport phenomena is solved by separating the symmetry of the non-equilibrium density matrix ρ(t) in the von Neumann equation, as ρ(t) = ρs(t) + ρa(t) with the symmetric part ρs(t) and antisymmetric part ρa(t). The irreversible entropy production (dS/dt)irr is given in M. Suzuki, Physica A 390(2011)1904 by (dS/dt)irr = Tr( {H}(dρ s{(t)/dt))}/T for the Hamiltonian {H} of the relevant system. The general formulation of the extended von Neumann equation with energy supply and heat extraction is reviewed from the author's paper (M. S.,Physica A391(2012)1074). irreversibility; entropy production; transport phenomena; electric conduction; thermal conduction; linear response; Kubo formula; steady state; non-equilibrium density matrix; energy supply; symmetry-separated von Neumann equation; unboundedness.

On the stability of the electronic system in transition metal dichalcogenides.

PubMed

Faraggi, M N; Zubizarreta, X; Arnau, A; Silkin, V M

2016-05-11

Based on first-principles calculations, we prove that the origin of charge-density wave formation in metallic layered transition metal dichalcogenides (TMDC) is not due to an electronic effect, like the Fermi surface (FS) nesting, as it had been proposed. In particular, we consider NbSe2, NbS2, TaSe2, and TaS2 as representative examples of 2H-TMDC polytypes. Our main result consists that explicit inclusion of the matrix elements in first-principles calculations of the electron susceptibility [Formula: see text] removes, due to strong momentum dependence of the matrix elements, almost all the information about the FS topologies in the resulting [Formula: see text]. This finding strongly supports an interpretation in which the momentum dependence of the electron-phonon interaction is the only reason why the phenomenon of charge-density waves appears in this class of materials.

Ground states of linear rotor chains via the density matrix renormalization group

NASA Astrophysics Data System (ADS)

Iouchtchenko, Dmitri; Roy, Pierre-Nicholas

2018-04-01

In recent years, experimental techniques have enabled the creation of ultracold optical lattices of molecules and endofullerene peapod nanomolecular assemblies. It was previously suggested that the rotor model resulting from the placement of dipolar linear rotors in one-dimensional lattices at low temperature has a transition between ordered and disordered phases. We use the density matrix renormalization group (DMRG) to compute ground states of chains of up to 100 rotors and provide further evidence of the phase transition in the form of a diverging entanglement entropy. We also propose two methods and present some first steps toward rotational spectra of such molecular assemblies using DMRG. The present work showcases the power of DMRG in this new context of interacting molecular rotors and opens the door to the study of fundamental questions regarding criticality in systems with continuous degrees of freedom.

Crowding of Interacting Fluid Particles in Porous Media through Molecular Dynamics: Breakdown of Universality for Soft Interactions.

PubMed

Schnyder, Simon K; Horbach, Jürgen

2018-02-16

Molecular dynamics simulations of interacting soft disks confined in a heterogeneous quenched matrix of soft obstacles show dynamics which is fundamentally different from that of hard disks. The interactions between the disks can enhance transport when their density is increased, as disks cooperatively help each other over the finite energy barriers in the matrix. The system exhibits a transition from a diffusive to a localized state, but the transition is strongly rounded. Effective exponents in the mean-squared displacement can be observed over three decades in time but depend on the density of the disks and do not correspond to asymptotic behavior in the vicinity of a critical point, thus, showing that it is incorrect to relate them to the critical exponents in the Lorentz model scenario. The soft interactions are, therefore, responsible for a breakdown of the universality of the dynamics.

Quantitative Tomography for Continuous Variable Quantum Systems

NASA Astrophysics Data System (ADS)

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

2018-03-01

We present a continuous variable tomography scheme that reconstructs the Husimi Q function (Wigner function) by Lagrange interpolation, using measurements of the Q function (Wigner function) at the Padua points, conjectured to be optimal sampling points for two dimensional reconstruction. Our approach drastically reduces the number of measurements required compared to using equidistant points on a regular grid, although reanalysis of such experiments is possible. The reconstruction algorithm produces a reconstructed function with exponentially decreasing error and quasilinear runtime in the number of Padua points. Moreover, using the interpolating polynomial of the Q function, we present a technique to directly estimate the density matrix elements of the continuous variable state, with only a linear propagation of input measurement error. Furthermore, we derive a state-independent analytical bound on this error, such that our estimate of the density matrix is accompanied by a measure of its uncertainty.

High-efficiency tomographic reconstruction of quantum states by quantum nondemolition measurements

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

Huang, J. S.; Centre for Quantum Technologies and Department of Physics, National University of Singapore, 3 Science Drive 2, Singapore 117542; Wei, L. F.

We propose a high-efficiency scheme to tomographically reconstruct an unknown quantum state by using a series of quantum nondemolition (QND) measurements. The proposed QND measurements of the qubits are implemented by probing the stationary transmissions through a driven dispersively coupled resonator. It is shown that only one kind of QND measurement is sufficient to determine all the diagonal elements of the density matrix of the detected quantum state. The remaining nondiagonal elements can be similarly determined by transferring them to the diagonal locations after a series of unitary operations. Compared with the tomographic reconstructions based on the usual destructive projectivemore » measurements (wherein one such measurement can determine only one diagonal element of the density matrix), the present reconstructive approach exhibits significantly high efficiency. Specifically, our generic proposal is demonstrated by the experimental circuit quantum electrodynamics systems with a few Josephson charge qubits.« less

Crowding of Interacting Fluid Particles in Porous Media through Molecular Dynamics: Breakdown of Universality for Soft Interactions

NASA Astrophysics Data System (ADS)

Schnyder, Simon K.; Horbach, Jürgen

2018-02-01

Molecular dynamics simulations of interacting soft disks confined in a heterogeneous quenched matrix of soft obstacles show dynamics which is fundamentally different from that of hard disks. The interactions between the disks can enhance transport when their density is increased, as disks cooperatively help each other over the finite energy barriers in the matrix. The system exhibits a transition from a diffusive to a localized state, but the transition is strongly rounded. Effective exponents in the mean-squared displacement can be observed over three decades in time but depend on the density of the disks and do not correspond to asymptotic behavior in the vicinity of a critical point, thus, showing that it is incorrect to relate them to the critical exponents in the Lorentz model scenario. The soft interactions are, therefore, responsible for a breakdown of the universality of the dynamics.

Band gap engineering in finite elongated graphene nanoribbon heterojunctions: Tight-binding model

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

Tayo, Benjamin O.

2015-08-15

A simple model based on the divide and conquer rule and tight-binding (TB) approximation is employed for studying the role of finite size effect on the electronic properties of elongated graphene nanoribbon (GNR) heterojunctions. In our model, the GNR heterojunction is divided into three parts: a left (L) part, middle (M) part, and right (R) part. The left part is a GNR of width W{sub L}, the middle part is a GNR of width W{sub M}, and the right part is a GNR of width W{sub R}. We assume that the left and right parts of the GNR heterojunction interactmore » with the middle part only. Under this approximation, the Hamiltonian of the system can be expressed as a block tridiagonal matrix. The matrix elements of the tridiagonal matrix are computed using real space nearest neighbor orthogonal TB approximation. The electronic structure of the GNR heterojunction is analyzed by computing the density of states. We demonstrate that for heterojunctions for which W{sub L} = W{sub R}, the band gap of the system can be tuned continuously by varying the length of the middle part, thus providing a new approach to band gap engineering in GNRs. Our TB results were compared with calculations employing divide and conquer rule in combination with density functional theory (DFT) and were found to agree nicely.« less

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

NASA Astrophysics Data System (ADS)

Prodhan, Suryoday; Ramasesha, S.

2018-05-01

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

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

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

Beau, Mathieu, E-mail: mbeau@stp.dias.ie; Savoie, Baptiste, E-mail: baptiste.savoie@gmail.com

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. Formore » 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.« less

Mixed state dynamical quantum phase transitions

NASA Astrophysics Data System (ADS)

Bhattacharya, Utso; Bandyopadhyay, Souvik; Dutta, Amit

2017-11-01

Preparing an integrable system in a mixed state described by a thermal density matrix, we subject it to a sudden quench and explore the subsequent unitary dynamics. To address the question of whether the nonanalyticities, namely, the dynamical quantum phase transitions (DQPTs), persist when the initial state is mixed, we consider two versions of the generalized Loschmidt overlap amplitude (GLOA). Our study shows that the GLOA constructed using the Uhlmann approach does not show any signature of DQPTs at any nonzero initial temperature. On the other hand, a GLOA defined in the interferometric phase approach through the purifications of the time-evolved density matrix, indeed shows that nonanalyiticies in the corresponding "dynamical free-energy density" persist, thereby establishing the existence of mixed state dynamical quantum phase transitions (MSDQPTs). Our work provides a framework that perfectly reproduces both the nonanalyticities and also the emergent topological structure in the pure state limit. These claims are corroborated by analyzing the nonequilibrium dynamics of a transverse Ising chain initially prepared in a thermal state and subjected to a sudden quench of the transverse field.

Determination of the thermodynamic correction factor of fluids confined in nano-metric slit pores from molecular simulation

NASA Astrophysics Data System (ADS)

Collell, Julien; Galliero, Guillaume

2014-05-01

The multi-component diffusive mass transport is generally quantified by means of the Maxwell-Stefan diffusion coefficients when using molecular simulations. These coefficients can be related to the Fick diffusion coefficients using the thermodynamic correction factor matrix, which requires to run several simulations to estimate all the elements of the matrix. In a recent work, Schnell et al. ["Thermodynamics of small systems embedded in a reservoir: A detailed analysis of finite size effects," Mol. Phys. 110, 1069-1079 (2012)] developed an approach to determine the full matrix of thermodynamic factors from a single simulation in bulk. This approach relies on finite size effects of small systems on the density fluctuations. We present here an extension of their work for inhomogeneous Lennard Jones fluids confined in slit pores. We first verified this extension by cross validating the results obtained from this approach with the results obtained from the simulated adsorption isotherms, which allows to determine the thermodynamic factor in porous medium. We then studied the effects of the pore width (from 1 to 15 molecular sizes), of the solid-fluid interaction potential (Lennard Jones 9-3, hard wall potential) and of the reduced fluid density (from 0.1 to 0.7 at a reduced temperature T* = 2) on the thermodynamic factor. The deviation of the thermodynamic factor compared to its equivalent bulk value decreases when increasing the pore width and becomes insignificant for reduced pore width above 15. We also found that the thermodynamic factor is sensitive to the magnitude of the fluid-fluid and solid-fluid interactions, which softens or exacerbates the density fluctuations.

Determination of the thermodynamic correction factor of fluids confined in nano-metric slit pores from molecular simulation

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

Collell, Julien; Galliero, Guillaume, E-mail: guillaume.galliero@univ-pau.fr

2014-05-21

The multi-component diffusive mass transport is generally quantified by means of the Maxwell-Stefan diffusion coefficients when using molecular simulations. These coefficients can be related to the Fick diffusion coefficients using the thermodynamic correction factor matrix, which requires to run several simulations to estimate all the elements of the matrix. In a recent work, Schnell et al. [“Thermodynamics of small systems embedded in a reservoir: A detailed analysis of finite size effects,” Mol. Phys. 110, 1069–1079 (2012)] developed an approach to determine the full matrix of thermodynamic factors from a single simulation in bulk. This approach relies on finite size effectsmore » of small systems on the density fluctuations. We present here an extension of their work for inhomogeneous Lennard Jones fluids confined in slit pores. We first verified this extension by cross validating the results obtained from this approach with the results obtained from the simulated adsorption isotherms, which allows to determine the thermodynamic factor in porous medium. We then studied the effects of the pore width (from 1 to 15 molecular sizes), of the solid-fluid interaction potential (Lennard Jones 9-3, hard wall potential) and of the reduced fluid density (from 0.1 to 0.7 at a reduced temperature T* = 2) on the thermodynamic factor. The deviation of the thermodynamic factor compared to its equivalent bulk value decreases when increasing the pore width and becomes insignificant for reduced pore width above 15. We also found that the thermodynamic factor is sensitive to the magnitude of the fluid-fluid and solid-fluid interactions, which softens or exacerbates the density fluctuations.« less

Multiband superconductivity and nanoscale inhomogeneity at oxide interfaces

NASA Astrophysics Data System (ADS)

Caprara, S.; Biscaras, J.; Bergeal, N.; Bucheli, D.; Hurand, S.; Feuillet-Palma, C.; Rastogi, A.; Budhani, R. C.; Lesueur, J.; Grilli, M.

2013-07-01

The two-dimensional electron gas at the LaTiO3/SrTiO3 or LaAlO3/SrTiO3 oxide interfaces becomes superconducting when the carrier density is tuned by gating. The measured resistance and superfluid density reveal an inhomogeneous superconductivity resulting from percolation of filamentary structures of superconducting “puddles” with randomly distributed critical temperatures, embedded in a nonsuperconducting matrix. Following the evidence that superconductivity is related to the appearance of high-mobility carriers, we model intrapuddle superconductivity by a multiband system within a weak coupling BCS scheme. The microscopic parameters, extracted by fitting the transport data with a percolative model, yield a consistent description of the dependence of the average intrapuddle critical temperature and superfluid density on the carrier density.

Solvable Hydrodynamics of Quantum Integrable Systems

NASA Astrophysics Data System (ADS)

Bulchandani, Vir B.; Vasseur, Romain; Karrasch, Christoph; Moore, Joel E.

2017-12-01

The conventional theory of hydrodynamics describes the evolution in time of chaotic many-particle systems from local to global equilibrium. In a quantum integrable system, local equilibrium is characterized by a local generalized Gibbs ensemble or equivalently a local distribution of pseudomomenta. We study time evolution from local equilibria in such models by solving a certain kinetic equation, the "Bethe-Boltzmann" equation satisfied by the local pseudomomentum density. Explicit comparison with density matrix renormalization group time evolution of a thermal expansion in the XXZ model shows that hydrodynamical predictions from smooth initial conditions can be remarkably accurate, even for small system sizes. Solutions are also obtained in the Lieb-Liniger model for free expansion into vacuum and collisions between clouds of particles, which model experiments on ultracold one-dimensional Bose gases.

Effective Thermal Conductivity of Spherical Particulate Nanocomposites: Comparison with Theoretical Models, Monte Carlo Simulations and Experiments

NASA Astrophysics Data System (ADS)

Machrafi, Hatim; Lebon, Georgy

2014-11-01

The purpose of this work is to study heat conduction in systems that are composed out of spherical micro-and nanoparticles dispersed in a bulk matrix. Special emphasis will be put on the dependence of the effective heat conductivity on various selected parameters as dimension and density of particles, interface interaction with the matrix. This is achieved by combining the effective medium approximation and extended irreversible thermodynamics, whose main feature is to elevate the heat flux vector to the status of independent variable. The model is illustrated by three examples: Silicium-Germanium, Silica-epoxy-resin and Copper-Silicium systems. Predictions of our model are in good agreement with other theoretical models, Monte-Carlo simulations and experimental data.

Advanced Constituents and Processes for Ceramic Composite Engine Components

NASA Technical Reports Server (NTRS)

Yun, H. M.; DiCarlo, J. A.; Bhatt, R. T.

2004-01-01

The successful replacement of metal alloys by ceramic matrix composites (CMC) in hot-section engine components will depend strongly on optimizing the processes and properties of the CMC microstructural constituents so that they can synergistically provide the total CMC system with improved temperature capability and with the key properties required by the components for long-term structural service. This presentation provides the results of recent activities at NASA aimed at developing advanced silicon carbide (Sic) fiber-reinforced hybrid Sic matrix composite systems that can operate under mechanical loading and oxidizing conditions for hundreds of hours at 2400 and 2600 F, temperatures well above current metal capability. These SiC/SiC composite systems are lightweight (-30% metal density) and, in comparison to monolithic ceramics and carbon fiber-reinforced ceramic composites, are able to reliably retain their structural properties for long times under aggressive engine environments. It is shown that the improved temperature capability of the SiC/SiC systems is related first to the NASA development of the Sylramic-iBN Sic fiber, which displays high thermal stability, creep resistance, rupture resistance, and thermal conductivity, and possesses an in-situ grown BN surface layer for added environmental durability. This fiber is simply derived from Sylramic Sic fiber type that is currently produced at ATK COI Ceramics. Further capability is then derived by using chemical vapor infiltration (CVI) to form the initial portion of the hybrid Sic matrix. Because of its high creep resistance and thermal conductivity, the CVI Sic matrix is a required base constituent for all the high temperature SiC/SiC systems. By subsequently thermo- mechanical-treating the CMC preform, which consists of the S ylramic-iBN fibers and CVI Sic matrix, process-related defects in the matrix are removed, further improving matrix and CMC creep resistance and conductivity.

Three-dimensional matrix fiber alignment modulates cell migration and MT1-MMP utility by spatially and temporally directing protrusions

NASA Astrophysics Data System (ADS)

Fraley, Stephanie I.; Wu, Pei-Hsun; He, Lijuan; Feng, Yunfeng; Krisnamurthy, Ranjini; Longmore, Gregory D.; Wirtz, Denis

2015-10-01

Multiple attributes of the three-dimensional (3D) extracellular matrix (ECM) have been independently implicated as regulators of cell motility, including pore size, crosslink density, structural organization, and stiffness. However, these parameters cannot be independently varied within a complex 3D ECM protein network. We present an integrated, quantitative study of these parameters across a broad range of complex matrix configurations using self-assembling 3D collagen and show how each parameter relates to the others and to cell motility. Increasing collagen density resulted in a decrease and then an increase in both pore size and fiber alignment, which both correlated significantly with cell motility but not bulk matrix stiffness within the range tested. However, using the crosslinking enzyme Transglutaminase II to alter microstructure independently of density revealed that motility is most significantly predicted by fiber alignment. Cellular protrusion rate, protrusion orientation, speed of migration, and invasion distance showed coupled biphasic responses to increasing collagen density not predicted by 2D models or by stiffness, but instead by fiber alignment. The requirement of matrix metalloproteinase (MMP) activity was also observed to depend on microstructure, and a threshold of MMP utility was identified. Our results suggest that fiber topography guides protrusions and thereby MMP activity and motility.

Collagen Matrix Density Drives the Metabolic Shift in Breast Cancer Cells.

PubMed

Morris, Brett A; Burkel, Brian; Ponik, Suzanne M; Fan, Jing; Condeelis, John S; Aguirre-Ghiso, Julio A; Castracane, James; Denu, John M; Keely, Patricia J

2016-11-01

Increased breast density attributed to collagen I deposition is associated with a 4-6 fold increased risk of developing breast cancer. Here, we assessed cellular metabolic reprogramming of mammary carcinoma cells in response to increased collagen matrix density using an in vitro 3D model. Our initial observations demonstrated changes in functional metabolism in both normal mammary epithelial cells and mammary carcinoma cells in response to changes in matrix density. Further, mammary carcinoma cells grown in high density collagen matrices displayed decreased oxygen consumption and glucose metabolism via the tricarboxylic acid (TCA) cycle compared to cells cultured in low density matrices. Despite decreased glucose entry into the TCA cycle, levels of glucose uptake, cell viability, and ROS were not different between high and low density matrices. Interestingly, under high density conditions the contribution of glutamine as a fuel source to drive the TCA cycle was significantly enhanced. These alterations in functional metabolism mirrored significant changes in the expression of metabolic genes involved in glycolysis, oxidative phosphorylation, and the serine synthesis pathway. This study highlights the broad importance of the collagen microenvironment to cellular expression profiles, and shows that changes in density of the collagen microenvironment can modulate metabolic shifts of cancer cells. Copyright © 2016 The Authors. Published by Elsevier B.V. All rights reserved.

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

NASA Astrophysics Data System (ADS)

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

2017-10-01

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

Metrics of cellular and vascular infiltration of human acellular dermal matrix in ventral hernia repairs.

PubMed

Campbell, Kristin Turza; Burns, Nadja K; Ensor, Joe; Butler, Charles E

2012-04-01

Human acellular dermal matrix is used for ventral hernia repair, as it resists infection and remodels by means of surrounding tissue. However, the tissue source and impact of basement membrane on cell and vessel infiltration have not been determined. The authors hypothesized that musculofascia would be the primary tissue source of cells and vessels infiltrating into human acellular dermal matrix and that the basement membrane would inhibit infiltration. Fifty-six guinea pigs underwent inlay human acellular dermal matrix ventral hernia repair with the basement membrane oriented toward or away from the peritoneum. At postoperative weeks 1, 2, or 4, repair sites were completely excised. Histologic and immunohistochemical analyses were performed to quantify cell and vessel density within repair-site zones, including interface (lateral, beneath musculofascia) and center (beneath subcutaneous fat) zones. Cell and vessel quantities were compared as functions of zone, basement membrane orientation, and time. Cellular and vascular infiltration increased over time universally. The interface demonstrated greater mean cell density than the center (weeks 1 and 2, p = 0.01 and p < 0.0001, respectively). Cell density was greater with the basement membrane oriented toward the peritoneum at week 4 (p = 0.02). The interface zone had greater mean vessel density than the center zone at week 4 (p < 0.0001). Orienting the basement membrane toward the peritoneum increased vessel density at week 4 (p = 0.0004). Cellular and vascular infiltration into human acellular dermal matrix for ventral hernia repairs was greater from musculofascia than from subcutaneous fat, and the basement membrane inhibited cellular and vascular infiltration. Human acellular dermal matrix should be placed adjacent to the best vascularizing tissue to improve fibrovascular incorporation.

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.

Ground-state densities from the Rayleigh-Ritz variation principle and from density-functional theory.

PubMed

Kvaal, Simen; Helgaker, Trygve

2015-11-14

The relationship between the densities of ground-state wave functions (i.e., the minimizers of the Rayleigh-Ritz variation principle) and the ground-state densities in density-functional theory (i.e., the minimizers of the Hohenberg-Kohn variation principle) is studied within the framework of convex conjugation, in a generic setting covering molecular systems, solid-state systems, and more. Having introduced admissible density functionals as functionals that produce the exact ground-state energy for a given external potential by minimizing over densities in the Hohenberg-Kohn variation principle, necessary and sufficient conditions on such functionals are established to ensure that the Rayleigh-Ritz ground-state densities and the Hohenberg-Kohn ground-state densities are identical. We apply the results to molecular systems in the Born-Oppenheimer approximation. For any given potential v ∈ L(3/2)(ℝ(3)) + L(∞)(ℝ(3)), we establish a one-to-one correspondence between the mixed ground-state densities of the Rayleigh-Ritz variation principle and the mixed ground-state densities of the Hohenberg-Kohn variation principle when the Lieb density-matrix constrained-search universal density functional is taken as the admissible functional. A similar one-to-one correspondence is established between the pure ground-state densities of the Rayleigh-Ritz variation principle and the pure ground-state densities obtained using the Hohenberg-Kohn variation principle with the Levy-Lieb pure-state constrained-search functional. In other words, all physical ground-state densities (pure or mixed) are recovered with these functionals and no false densities (i.e., minimizing densities that are not physical) exist. The importance of topology (i.e., choice of Banach space of densities and potentials) is emphasized and illustrated. The relevance of these results for current-density-functional theory is examined.

Ultrahigh-density sub-10 nm nanowire array formation via surface-controlled phase separation.

PubMed

Tian, Yuan; Mukherjee, Pinaki; Jayaraman, Tanjore V; Xu, Zhanping; Yu, Yongsheng; Tan, Li; Sellmyer, David J; Shield, Jeffrey E

2014-08-13

We present simple, self-assembled, and robust fabrication of ultrahigh density cobalt nanowire arrays. The binary Co-Al and Co-Si systems phase-separate during physical vapor deposition, resulting in Co nanowire arrays with average diameter as small as 4.9 nm and nanowire density on the order of 10(16)/m(2). The nanowire diameters were controlled by moderating the surface diffusivity, which affected the lateral diffusion lengths. High resolution transmission electron microscopy reveals that the Co nanowires formed in the face-centered cubic structure. Elemental mapping showed that in both systems the nanowires consisted of Co with undetectable Al or Si and that the matrix consisted of Al with no distinguishable Co in the Co-Al system and a mixture of Si and Co in the Co-Si system. Magnetic measurements clearly indicate anisotropic behavior consistent with shape anisotropy. The dynamics of nanowire growth, simulated using an Ising model, is consistent with the experimental phase and geometry of the nanowires.

Measures for the Dynamics in a Few-Body Quantum System with Harmonic Interactions

NASA Astrophysics Data System (ADS)

Nagy, I.; Pipek, J.; Glasser, M. L.

2018-01-01

We determine the exact time-dependent non-idempotent one-particle reduced density matrix and its spectral decomposition for a harmonically confined two-particle correlated one-dimensional system when the interaction terms in the Schrödinger Hamiltonian are changed abruptly. Based on this matrix in coordinate space we derive a precise condition for the equivalence of the purity and the overlap-square of the correlated and non-correlated wave functions as the model system with harmonic interactions evolves in time. This equivalence holds only if the interparticle interactions are affected, while the confinement terms are unaffected within the stability range of the system. Under this condition we analyze various time-dependent measures of entanglement and demonstrate that, depending on the magnitude of the changes made in the Hamiltonian, periodic, logarithmically increasing or constant value behavior of the von Neumann entropy can occur.

Products of random matrices from fixed trace and induced Ginibre ensembles

NASA Astrophysics Data System (ADS)

Akemann, Gernot; Cikovic, Milan

2018-05-01

We investigate the microcanonical version of the complex induced Ginibre ensemble, by introducing a fixed trace constraint for its second moment. Like for the canonical Ginibre ensemble, its complex eigenvalues can be interpreted as a two-dimensional Coulomb gas, which are now subject to a constraint and a modified, collective confining potential. Despite the lack of determinantal structure in this fixed trace ensemble, we compute all its density correlation functions at finite matrix size and compare to a fixed trace ensemble of normal matrices, representing a different Coulomb gas. Our main tool of investigation is the Laplace transform, that maps back the fixed trace to the induced Ginibre ensemble. Products of random matrices have been used to study the Lyapunov and stability exponents for chaotic dynamical systems, where the latter are based on the complex eigenvalues of the product matrix. Because little is known about the universality of the eigenvalue distribution of such product matrices, we then study the product of m induced Ginibre matrices with a fixed trace constraint—which are clearly non-Gaussian—and M  ‑  m such Ginibre matrices without constraint. Using an m-fold inverse Laplace transform, we obtain a concise result for the spectral density of such a mixed product matrix at finite matrix size, for arbitrary fixed m and M. Very recently local and global universality was proven by the authors and their coworker for a more general, single elliptic fixed trace ensemble in the bulk of the spectrum. Here, we argue that the spectral density of mixed products is in the same universality class as the product of M independent induced Ginibre ensembles.

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

NASA Astrophysics Data System (ADS)

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

2018-07-01

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

Symmetry properties of the configuration interaction space in relation to one- and two-particle operators: The splitting theorem

NASA Astrophysics Data System (ADS)

Živković, Tomislav P.

1984-09-01

The configuration interaction (CI) space Xn built upon n electrons moving over 2n orthonormalized orbitals χi is considered. It is shown that the space Xn splits into two complementary subspaces X+n and X-n having special properties: each state Ψ+∈X+n and Ψ-∈X-n is ``alternantlike'' in the sense that it has a uniform charge density distribution over all orbitals χi and vanishing bond-orders between all orbitals of the same parity. In addition, matrix elements Γ(ij;kl) of a two-particle density matrix vanish whenever four distinct orbitals are involved and there is an odd number of orbitals of the same parity. Further, Γ(ij;lj)=γ(il)/4 ( j≠i,l), whenever (i) and (l) are of different parity. This last relation shows the connection between a two-particle (Γ) and a one-particle (γ) density matrix. ``Elementary'' alternant and antialternant operators are identified. These operators connect either only the states in the same subspace, or only the states in different subspaces, and each one- and two-particle symmetric operator can be represented by their linear combination. Alternant Hamiltonians, which can be represented as linear combinations of elementary alternant operators, have alternantlike eigenstates. It is also shown that each symmetric Hamiltonian possessing alternantlike eigenstates can be represented as such a linear combination. In particular, the PPP Hamiltonian describing an alternant hydrocarbon system is such a case. Complementary subspaces X+n and X-n can be explicitly constructed using the so-called regular resonance structures (RRS's) which are normalized determinants containing mutually disjunct bond orbitals. Expressions for the derivation of matrix elements of one- and two-particle operators between different RRS's are also derived.

Vapor-liquid phase behavior of a size-asymmetric model of ionic fluids confined in a disordered matrix: The collective-variables-based approach

NASA Astrophysics Data System (ADS)

Patsahan, O. V.; Patsahan, T. M.; Holovko, M. F.

2018-02-01

We develop a theory based on the method of collective variables to study the vapor-liquid equilibrium of asymmetric ionic fluids confined in a disordered porous matrix. The approach allows us to formulate the perturbation theory using an extension of the scaled particle theory for a description of a reference system presented as a two-component hard-sphere fluid confined in a hard-sphere matrix. Treating an ionic fluid as a size- and charge-asymmetric primitive model (PM) we derive an explicit expression for the relevant chemical potential of a confined ionic system which takes into account the third-order correlations between ions. Using this expression, the phase diagrams for a size-asymmetric PM are calculated for different matrix porosities as well as for different sizes of matrix and fluid particles. It is observed that general trends of the coexistence curves with the matrix porosity are similar to those of simple fluids under disordered confinement, i.e., the coexistence region gets narrower with a decrease of porosity and, simultaneously, the reduced critical temperature Tc* and the critical density ρi,c * become lower. At the same time, our results suggest that an increase in size asymmetry of oppositely charged ions considerably affects the vapor-liquid diagrams leading to a faster decrease of Tc* and ρi,c * and even to a disappearance of the phase transition, especially for the case of small matrix particles.

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

PubMed

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

2016-01-01

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

Abradable dual-density ceramic turbine seal system

NASA Technical Reports Server (NTRS)

Clingman, D. L.; Schechter, B.; Cross, K. R.; Cavanagh, J. R.

1981-01-01

A plasma sprayed dual density ceramic abradable seal system for direct application to the HPT seal shroud of small gas turbine engines. The system concept is based on the thermal barrier coating and depends upon an additional layer of modified density ceramic material adjacent to the gas flow path to provide the desired abradability. This is achieved by codeposition of inert fillers with yttria stabilized zirconia (YSZ) to interrupt the continuity of the zirconia struture. The investigation of a variety of candidate fillers, with hardness values as low as 2 on Moh's scale, led to the conclusion that solid filler materials in combination with a YSZ matrix, regardless of their hardness values, have a propensity for compacting rather than shearing as originally expected. The observed compaction is accompanied by high energy dissipation in the rub interaction, usually resulting in the adhesive transfer of blade material to the stationary seal member. Two YSZ based coating systems which incorported hollow alumino silicate spheres as density reducing agents were surveyed over the entire range of compositions from 100 percent filler to 100 percent YSZ. Abradability and erosion characteristics were determined, hardness and permeability characterized, and engine experience acquired with several system configurations.

The Study of the Interaction between Silica Filler and Silicone Rubber

NASA Astrophysics Data System (ADS)

Liu, Jiesheng; Gong, Xiaoqiang; Zhang, Rongtang

2018-01-01

The interaction between silica filler and silicone rubber was studied by swelling ratio, Kraus curve and crosslinking density test. The results showed that lower values of Vro/Vrf and swelling ratio in modified filler system suggests good filler-matrix interactions. The composites with silane coupling agents show higher crosslink-density compared that of untreated ones. In the light of the above statement, it can be concluded that modification of filler is the crucial factor in creating a good interaction between the filler and silicone rubber.

Crystallization of dense neutron matter

NASA Technical Reports Server (NTRS)

Canuto, V.; Chitre, S. M.

1974-01-01

The equation of state for cold neutron matter at high density is studied in the t-matrix formulation, and it is shown that energetically it is convenient to have neutrons in a crystalline configuration rather than in a liquid state for values of the density exceeding 1600 Tg/cu cm. The study of the mechanical properties indicates that the system is stable against shearing stresses. A solid core in the deep interior of heavy neutron stars appears to offer the most plausible explanation of speed-ups observed in the Vela pulsar.

Feedforward, high density, programmable read only neural network based memory system

NASA Technical Reports Server (NTRS)

Daud, Taher; Moopenn, Alex; Lamb, James; Thakoor, Anil; Khanna, Satish

1988-01-01

Neural network-inspired, nonvolatile, programmable associative memory using thin-film technology is demonstrated. The details of the architecture, which uses programmable resistive connection matrices in synaptic arrays and current summing and thresholding amplifiers as neurons, are described. Several synapse configurations for a high-density array of a binary connection matrix are also described. Test circuits are evaluated for operational feasibility and to demonstrate the speed of the read operation. The results are discussed to highlight the potential for a read data rate exceeding 10 megabits/sec.

Out-of-Autoclave Cure Composites

NASA Technical Reports Server (NTRS)

Hayes, Brian S.

2015-01-01

As the size of aerospace composite parts exceeds that of even the largest autoclaves, the development of new out-of-autoclave processes and materials is necessary to ensure quality and performance. Many out-of-autoclave prepreg systems can produce high-quality composites initially; however, due to long layup times, the resin advancement commonly causes high void content and variations in fiber volume. Applied Poleramic, Inc. (API), developed an aerospace-grade benzoxazine matrix composite prepreg material that offers more than a year out-time at ambient conditions and provides exceptionally low void content when out-of-autoclave cured. When compared with aerospace epoxy prepreg systems, API's innovation offers significant improvements in terms of out-time at ambient temperature and the corresponding tack retention. The carbon fiber composites developed with the optimized matrix technology have significantly better mechanical performance in terms of hot-wet retention and compression when compared with aerospace epoxy matrices. These composites also offer an excellent overall balance of properties. This matrix system imparts very low cure shrinkage, low coefficient of thermal expansion, and low density when compared with most aerospace epoxy prepreg materials.

Numerical simulation of freshwater/seawater interaction in a dual-permeability karst system with conduits: the development of discrete-continuum VDFST-CFP model

NASA Astrophysics Data System (ADS)

Xu, Zexuan; Hu, Bill

2016-04-01

Dual-permeability karst aquifers of porous media and conduit networks with significant different hydrological characteristics are widely distributed in the world. Discrete-continuum numerical models, such as MODFLOW-CFP and CFPv2, have been verified as appropriate approaches to simulate groundwater flow and solute transport in numerical modeling of karst hydrogeology. On the other hand, seawater intrusion associated with fresh groundwater resources contamination has been observed and investigated in numbers of coastal aquifers, especially under conditions of sea level rise. Density-dependent numerical models including SEAWAT are able to quantitatively evaluate the seawater/freshwater interaction processes. A numerical model of variable-density flow and solute transport - conduit flow process (VDFST-CFP) is developed to provide a better description of seawater intrusion and submarine groundwater discharge in a coastal karst aquifer with conduits. The coupling discrete-continuum VDFST-CFP model applies Darcy-Weisbach equation to simulate non-laminar groundwater flow in the conduit system in which is conceptualized and discretized as pipes, while Darcy equation is still used in continuum porous media. Density-dependent groundwater flow and solute transport equations with appropriate density terms in both conduit and porous media systems are derived and numerically solved using standard finite difference method with an implicit iteration procedure. Synthetic horizontal and vertical benchmarks are created to validate the newly developed VDFST-CFP model by comparing with other numerical models such as variable density SEAWAT, couplings of constant density groundwater flow and solute transport MODFLOW/MT3DMS and discrete-continuum CFPv2/UMT3D models. VDFST-CFP model improves the simulation of density dependent seawater/freshwater mixing processes and exchanges between conduit and matrix. Continuum numerical models greatly overestimated the flow rate under turbulent flow condition but discrete-continuum models provide more accurate results. Parameters sensitivities analysis indicates that conduit diameter and friction factor, matrix hydraulic conductivity and porosity are important parameters that significantly affect variable-density flow and solute transport simulation. The pros and cons of model assumptions, conceptual simplifications and numerical techniques in VDFST-CFP are discussed. In general, the development of VDFST-CFP model is an innovation in numerical modeling methodology and could be applied to quantitatively evaluate the seawater/freshwater interaction in coastal karst aquifers. Keywords: Discrete-continuum numerical model; Variable density flow and transport; Coastal karst aquifer; Non-laminar flow

Comparison of orthorhombic and alpha-two titanium aluminides as matrices for continuous SiC-reinforced composites

NASA Astrophysics Data System (ADS)

Smith, P. R.; Graves, J. A.; Rhodes, Cg.

1994-06-01

The attributes of an orthorhombic Ti aluminide alloy, Ti-21Al-22Nb (at. pct), and an alpha-two Ti aluminide alloy, Ti-24Al-11Nb (at. pct), for use as a matrix with continuous SiC (SCS-6) fiber reinforcement have been compared. Foil-fiber-foil processing was used to produce both unreinforced (“neat”) and unidirectional “SCS-6” reinforced panels. Microstructure of the Ti-24A1-11Nb matrix consisted of ordered Ti3Al ( α 2) + disordered beta (β), while the Ti-21 Al-22Nb matrix contained three phases: α2, ordered beta ( β 0), and ordered orthorhombic (O). Fiber/ matrix interface reaction zone growth kinetics at 982 °C were examined for each composite system. Although both systems exhibited similar interface reaction products (i.e., mixed Ti carbides, silicides, and Ti-Al carbides), growth kinetics in the α 2 + β matrix composite were much more rapid than in the O + β 0 + α 2 matrix composite. Additionally, interfacial reaction in the α 2 + β} composite resulted in a relatively large brittle matrix zone, depleted of beta phase, which was not present in the O + β 0+ α 2 matrix composite. Mechanical property measurements included room and elevated temperature tensile, thermal stability, thermal fatigue, thermo-mechanical fatigue (TMF), and creep. The three-phase orthorhombic-based alloy outperformed the α2+ β alloy in all of these mechanical behavioral areas, on both an absolute and a specific (i.e., density corrected) basis.

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

PubMed

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

2016-07-12

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

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

DOE PAGES

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

2016-06-06

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

Lithium-coated polymeric matrix as a minimum volume-change and dendrite-free lithium metal anode

PubMed Central

Liu, Yayuan; Lin, Dingchang; Liang, Zheng; Zhao, Jie; Yan, Kai; Cui, Yi

2016-01-01

Lithium metal is the ideal anode for the next generation of high-energy-density batteries. Nevertheless, dendrite growth, side reactions and infinite relative volume change have prevented it from practical applications. Here, we demonstrate a promising metallic lithium anode design by infusing molten lithium into a polymeric matrix. The electrospun polyimide employed is stable against highly reactive molten lithium and, via a conformal layer of zinc oxide coating to render the surface lithiophilic, molten lithium can be drawn into the matrix, affording a nano-porous lithium electrode. Importantly, the polymeric backbone enables uniform lithium stripping/plating, which successfully confines lithium within the matrix, realizing minimum volume change and effective dendrite suppression. The porous electrode reduces the effective current density; thus, flat voltage profiles and stable cycling of more than 100 cycles is achieved even at a high current density of 5 mA cm−2 in both carbonate and ether electrolyte. The advantages of the porous, polymeric matrix provide important insights into the design principles of lithium metal anodes. PMID:26987481

Lithium-coated polymeric matrix as a minimum volume-change and dendrite-free lithium metal anode

DOE PAGES

Liu, Yayuan; Lin, Dingchang; Liang, Zheng; ...

2016-03-18

Lithium metal is the ideal anode for the next generation of high-energy-density batteries. Nevertheless, dendrite growth, side reactions and infinite relative volume change have prevented it from practical applications. Here, we demonstrate a promising metallic lithium anode design by infusing molten lithium into a polymeric matrix. The electrospun polyimide employed is stable against highly reactive molten lithium and, via a conformal layer of zinc oxide coating to render the surface lithiophilic, molten lithium can be drawn into the matrix, affording a nano-porous lithium electrode. Importantly, the polymeric backbone enables uniform lithium stripping/plating, which successfully confines lithium within the matrix, realizingmore » minimum volume change and effective dendrite suppression. The porous electrode reduces the effective current density; thus, flat voltage profiles and stable cycling of more than 100 cycles is achieved even at a high current density of 5 mA cm -2 in both carbonate and ether electrolyte. Furthermore, the advantages of the porous, polymeric matrix provide important insights into the design principles of lithium metal anodes.« less

Lithium-coated polymeric matrix as a minimum volume-change and dendrite-free lithium metal anode

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

Liu, Yayuan; Lin, Dingchang; Liang, Zheng

Lithium metal is the ideal anode for the next generation of high-energy-density batteries. Nevertheless, dendrite growth, side reactions and infinite relative volume change have prevented it from practical applications. Here, we demonstrate a promising metallic lithium anode design by infusing molten lithium into a polymeric matrix. The electrospun polyimide employed is stable against highly reactive molten lithium and, via a conformal layer of zinc oxide coating to render the surface lithiophilic, molten lithium can be drawn into the matrix, affording a nano-porous lithium electrode. Importantly, the polymeric backbone enables uniform lithium stripping/plating, which successfully confines lithium within the matrix, realizingmore » minimum volume change and effective dendrite suppression. The porous electrode reduces the effective current density; thus, flat voltage profiles and stable cycling of more than 100 cycles is achieved even at a high current density of 5 mA cm -2 in both carbonate and ether electrolyte. Furthermore, the advantages of the porous, polymeric matrix provide important insights into the design principles of lithium metal anodes.« less

Time dependent Schrödinger equation for black hole evaporation: No information loss

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

Corda, Christian, E-mail: cordac.galilei@gmail.com

2015-02-15

In 1976 S. Hawking claimed that “Because part of the information about the state of the system is lost down the hole, the final situation is represented by a density matrix rather than a pure quantum state”. This was the starting point of the popular “black hole (BH) information paradox”. In a series of papers, together with collaborators, we naturally interpreted BH quasi-normal modes (QNMs) in terms of quantum levels discussing a model of excited BH somewhat similar to the historical semi-classical Bohr model of the structure of a hydrogen atom. Here we explicitly write down, for the same model,more » a time dependent Schrödinger equation for the system composed by Hawking radiation and BH QNMs. The physical state and the correspondent wave function are written in terms of a unitary evolution matrix instead of a density matrix. Thus, the final state results to be a pure quantum state instead of a mixed one. Hence, Hawking’s claim is falsified because BHs result to be well defined quantum mechanical systems, having ordered, discrete quantum spectra, which respect ’t Hooft’s assumption that Schrödinger equations can be used universally for all dynamics in the universe. As a consequence, information comes out in BH evaporation in terms of pure states in a unitary time dependent evolution. In Section 4 of this paper we show that the present approach permits also to solve the entanglement problem connected with the information paradox.« less

Quantum Theory of Jaynes' Principle, Bayes' Theorem, and Information

NASA Astrophysics Data System (ADS)

Haken, Hermann

2014-12-01

After a reminder of Jaynes' maximum entropy principle and of my quantum theoretical extension, I consider two coupled quantum systems A,B and formulate a quantum version of Bayes' theorem. The application of Feynman's disentangling theorem allows me to calculate the conditional density matrix ρ (A|B) , if system A is an oscillator (or a set of them), linearly coupled to an arbitrary quantum system B. Expectation values can simply be calculated by means of the normalization factor of ρ (A|B) that is derived.

Stockholder projector analysis: A Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors

NASA Astrophysics Data System (ADS)

Vanfleteren, Diederik; Van Neck, Dimitri; Bultinck, Patrick; Ayers, Paul W.; Waroquier, Michel

2012-01-01

A previously introduced partitioning of the molecular one-electron density matrix over atoms and bonds [D. Vanfleteren et al., J. Chem. Phys. 133, 231103 (2010)] is investigated in detail. Orthogonal projection operators are used to define atomic subspaces, as in Natural Population Analysis. The orthogonal projection operators are constructed with a recursive scheme. These operators are chemically relevant and obey a stockholder principle, familiar from the Hirshfeld-I partitioning of the electron density. The stockholder principle is extended to density matrices, where the orthogonal projectors are considered to be atomic fractions of the summed contributions. All calculations are performed as matrix manipulations in one-electron Hilbert space. Mathematical proofs and numerical evidence concerning this recursive scheme are provided in the present paper. The advantages associated with the use of these stockholder projection operators are examined with respect to covalent bond orders, bond polarization, and transferability.

Joint design of QC-LDPC codes for coded cooperation system with joint iterative decoding

NASA Astrophysics Data System (ADS)

Zhang, Shunwai; Yang, Fengfan; Tang, Lei; Ejaz, Saqib; Luo, Lin; Maharaj, B. T.

2016-03-01

In this paper, we investigate joint design of quasi-cyclic low-density-parity-check (QC-LDPC) codes for coded cooperation system with joint iterative decoding in the destination. First, QC-LDPC codes based on the base matrix and exponent matrix are introduced, and then we describe two types of girth-4 cycles in QC-LDPC codes employed by the source and relay. In the equivalent parity-check matrix corresponding to the jointly designed QC-LDPC codes employed by the source and relay, all girth-4 cycles including both type I and type II are cancelled. Theoretical analysis and numerical simulations show that the jointly designed QC-LDPC coded cooperation well combines cooperation gain and channel coding gain, and outperforms the coded non-cooperation under the same conditions. Furthermore, the bit error rate performance of the coded cooperation employing jointly designed QC-LDPC codes is better than those of random LDPC codes and separately designed QC-LDPC codes over AWGN channels.

Comment on "Generalization of the Kohn-Sham system that can represent arbitrary one-electron density matrices"

NASA Astrophysics Data System (ADS)

Piris, Mario; Pernal, Katarzyna

2017-10-01

van Dam [Phys. Rev. A 93, 052512 (2016), 10.1103/PhysRevA.93.052512] claims that the one-particle reduced density matrix (1RDM) of an interacting system can be represented by means of a single-determinant wave function of fictitious noninteracting particles. van Dam [Phys. Rev. A 93, 052512 (2016), 10.1103/PhysRevA.93.052512] introduced orbitals within a mean-field framework that produce energy levels similar to Hartree-Fock orbital energies, therefore he also claims that conventional analyses based on Koopmans' theorem are possible in 1RDM functional theory. In this Comment, we demonstrate that both claims are unfounded.

Systems-level chromosomal parameters represent a suprachromosomal basis for the non-random chromosomal arrangement in human interphase nuclei

PubMed Central

Fatakia, Sarosh N.; Mehta, Ishita S.; Rao, Basuthkar J.

2016-01-01

Forty-six chromosome territories (CTs) are positioned uniquely in human interphase nuclei, wherein each of their positions can range from the centre of the nucleus to its periphery. A non-empirical basis for their non-random arrangement remains unreported. Here, we derive a suprachromosomal basis of that overall arrangement (which we refer to as a CT constellation), and report a hierarchical nature of the same. Using matrix algebra, we unify intrinsic chromosomal parameters (e.g., chromosomal length, gene density, the number of genes per chromosome), to derive an extrinsic effective gene density matrix, the hierarchy of which is dominated largely by extrinsic mathematical coupling of HSA19, followed by HSA17 (human chromosome 19 and 17, both preferentially interior CTs) with all CTs. We corroborate predicted constellations and effective gene density hierarchy with published reports from fluorescent in situ hybridization based microscopy and Hi-C techniques, and delineate analogous hierarchy in disparate vertebrates. Our theory accurately predicts CTs localised to the nuclear interior, which interestingly share conserved synteny with HSA19 and/or HSA17. Finally, the effective gene density hierarchy dictates how permutations among CT position represents the plasticity within its constellations, based on which we suggest that a differential mix of coding with noncoding genome modulates the same. PMID:27845379

Feedback control of nonlinear quantum systems: a rule of thumb.

PubMed

Jacobs, Kurt; Lund, Austin P

2007-07-13

We show that in the regime in which feedback control is most effective - when measurements are relatively efficient, and feedback is relatively strong - then, in the absence of any sharp inhomogeneity in the noise, it is always best to measure in a basis that does not commute with the system density matrix than one that does. That is, it is optimal to make measurements that disturb the state one is attempting to stabilize.

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

NASA Astrophysics Data System (ADS)

Gorodnichev, E. E.

2017-12-01

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

Entropy-driven phase transitions of entanglement

NASA Astrophysics Data System (ADS)

Facchi, Paolo; Florio, Giuseppe; Parisi, Giorgio; Pascazio, Saverio; Yuasa, Kazuya

2013-05-01

We study the behavior of bipartite entanglement at fixed von Neumann entropy. We look at the distribution of the entanglement spectrum, that is, the eigenvalues of the reduced density matrix of a quantum system in a pure state. We report the presence of two continuous phase transitions, characterized by different entanglement spectra, which are deformations of classical eigenvalue distributions.

Design and Development of a Composite Battery Box for Corrosion Control for Marine Corps Vehicles

DTIC Science & Technology

1989-11-01

available from Owens - Corning Fiberglas Corporation and is designated as ECDE 751/0. DESIGN OF COMPOSITE BATTERY BOX After the material system and...fiberglass used was 2.57 g/cc, according to the manufacturer ( Owens - Corning Fiberglas Corp.)." The value used for the matrix density was 1.21. The

Single-Sided Noinvasive Inspection of Multielement Sample Using Fan-Beam Multiplexed Compton Scatter Tomography

DTIC Science & Technology

2000-05-01

a vector , ρ "# represents the set of voxel densities sorted into a vector , and ( )A ρ $# "# represents a 8 mapping of the voxel densities to...density vector in equation (4) suggests that solving for ρ "# by direct inversion is not possible, calling for an iterative technique beginning with...the vector of measured spectra, and D is the diagonal matrix of the inverse of the variances. The diagonal matrix provides weighting terms, which

Resilience of bacterial quorum sensing against fluid flow

NASA Astrophysics Data System (ADS)

Emge, Philippe; Moeller, Jens; Jang, Hongchul; Rusconi, Roberto; Yawata, Yutaka; Stocker, Roman; Vogel, Viola

2016-09-01

Quorum sensing (QS) is a population-density dependent chemical process that enables bacteria to communicate based on the production, secretion and sensing of small inducer molecules. While recombinant constructs have been widely used to decipher the molecular details of QS, how those findings translate to natural QS systems has remained an open question. Here, we compare the activation of natural and synthetic Pseudomonas aeruginosa LasI/R QS systems in bacteria exposed to quiescent conditions and controlled flows. Quantification of QS-dependent GFP expression in suspended cultures and in surface-attached microcolonies revealed that QS onset in both systems was similar under quiescent conditions but markedly differed under flow. Moderate flow (Pe > 25) was sufficient to suppress LasI/R QS recombinantly expressed in Escherichia coli, whereas only high flow (Pe > 102) suppressed QS in wild-type P. aeruginosa. We suggest that this difference stems from the differential production of extracellular matrix and that the matrix confers resilience against moderate flow to QS in wild-type organisms. These results suggest that the expression of a biofilm matrix extends the environmental conditions under which QS-based cell-cell communication is effective and that findings from synthetic QS circuits cannot be directly translated to natural systems.

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

PubMed

Abbey, Colette A; Bayless, Kayla J

2014-09-01

This study was designed to determine the optimal conditions required for known pro-angiogenic stimuli to elicit successful endothelial sprouting responses. We used an established, quantifiable model of endothelial cell (EC) sprout initiation where ECs were tested for invasion in low (1 mg/mL) and high density (5 mg/mL) 3D collagen matrices. Sphingosine 1-phosphate (S1P) alone, or S1P combined with stromal derived factor-1α (SDF) and phorbol ester (TPA), elicited robust sprouting responses. The ability of these factors to stimulate sprouting was more effective in higher density collagen matrices. S1P stimulation resulted in a significant increase in invasion distance, and with the exception of treatment groups containing phorbol ester, invasion distance was longer in 1mg/mL compared to 5mg/mL collagen matrices. Closer examination of cell morphology revealed that increasing matrix density and supplementing with SDF and TPA enhanced the formation of multicellular structures more closely resembling capillaries. TPA enhanced the frequency and size of lumen formation and correlated with a robust increase in phosphorylation of p42/p44 Erk kinase, while S1P and SDF did not. Also, a higher number of significantly longer extended processes formed in 5mg/mL compared to 1mg/mL collagen matrices. Because collagen matrices at higher density have been reported to be stiffer, we tested for changes in the mechanosensitive protein, zyxin. Interestingly, zyxin phosphorylation levels inversely correlated with matrix density, while levels of total zyxin did not change significantly. Immunofluorescence and localization studies revealed that total zyxin was distributed evenly throughout invading structures, while phosphorylated zyxin was slightly more intense in extended peripheral processes. Silencing zyxin expression increased extended process length and number of processes, while increasing zyxin levels decreased extended process length. Altogether these data indicate that ECs integrate signals from multiple exogenous factors, including changes in matrix density, to accomplish successful sprouting responses. We show here for the first time that zyxin limited the formation and extension of fine peripheral processes used by ECs for matrix interrogation, providing a molecular explanation for altered EC responses to high and low density collagen matrices. Copyright © 2014 International Society of Matrix Biology. Published by Elsevier B.V. All rights reserved.

Spin-adapted matrix product states and operators

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

Keller, Sebastian, E-mail: sebastian.keller@phys.chem.ethz.ch; Reiher, Markus, E-mail: markus.reiher@phys.chem.ethz.ch

Matrix product states (MPSs) and matrix product operators (MPOs) allow an alternative formulation of the density matrix renormalization group algorithm introduced by White. Here, we describe how non-abelian spin symmetry can be exploited in MPSs and MPOs by virtue of the Wigner–Eckart theorem at the example of the spin-adapted quantum chemical Hamiltonian operator.

Symmetry properties of the electron density and following from it limits on the KS-DFT applications

NASA Astrophysics Data System (ADS)

Kaplan, Ilya G.

2018-03-01

At present, the Density Functional Theory (DFT) approach elaborated by Kohn with co-authors more than 50 years ago became the most widely used method for study molecules and solids. Using modern computation facilities, it can be applied to systems with million atoms. In the atmosphere of such great popularity, it is particularly important to know the limits of the applicability of DFT methods. In this report, I will discuss two cases when the conventional DFT approaches, using only electron density ρ and its gradients, cannot be applied (I will not consider the Ψ-versions of DFT). The first case is quite evident. In the degenerated states, the electron density may not be defined, since electronic and nuclear motions cannot be separated, the vibronic interaction mixed them. The second case is related to the spin of the state. As it was rigorously proved by group theoretical methods at the theorem level, the electron density does not depend on the total spin S of the arbitrary N-electron state. It means that the Kohn-Sham equations have the same form for states with different S. The critical survey of elaborated DFT procedures, taking into account spin, shows that they modified only exchange functionals, the correlation functionals do not correspond to the spin of the state. The point is that the conception of spin cannot be defined in the framework of the electron density formalism, which corresponds to the one-particle reduced density matrix. This is the main reason of the problems arising in the study by DFT of magnetic properties of the transition metals. The possible way of resolving these problems can be found in the two-particle reduced density matrix formulation of DFT.

Nonlinear optical microscopy reveals invading endothelial cells anisotropically alter three-dimensional collagen matrices

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

Lee, P.-F.; Yeh, Alvin T.; Bayless, Kayla J.

The interactions between endothelial cells (ECs) and the extracellular matrix (ECM) are fundamental in mediating various steps of angiogenesis, including cell adhesion, migration and sprout formation. Here, we used a noninvasive and non-destructive nonlinear optical microscopy (NLOM) technique to optically image endothelial sprouting morphogenesis in three-dimensional (3D) collagen matrices. We simultaneously captured signals from collagen fibers and endothelial cells using second harmonic generation (SHG) and two-photon excited fluorescence (TPF), respectively. Dynamic 3D imaging revealed EC interactions with collagen fibers along with quantifiable alterations in collagen matrix density elicited by EC movement through and morphogenesis within the matrix. Specifically, we observedmore » increased collagen density in the area between bifurcation points of sprouting structures and anisotropic increases in collagen density around the perimeter of lumenal structures, but not advancing sprout tips. Proteinase inhibition studies revealed membrane-associated matrix metalloproteinase were utilized for sprout advancement and lumen expansion. Rho-associated kinase (p160ROCK) inhibition demonstrated that the generation of cell tension increased collagen matrix alterations. This study followed sprouting ECs within a 3D matrix and revealed that the advancing structures recognize and significantly alter their extracellular environment at the periphery of lumens as they progress.« less

Nonharmonicity in vibrated granular solids

NASA Astrophysics Data System (ADS)

Schreck, Carl

2012-02-01

We have shown that granular packings composed of frictionless particles with repulsive contact interactions are strongly nonharmonic. When infinitesimally perturbed along linear response eigenmodes of the static packing, energy leaks from the original mode of vibration to a continuum of frequencies due solely to contact breaking even when the system is under significant compression. Further, vibrated packings possess well-defined equilibrium positions that are different than those of the unperturbed packing. The vibrational density of states obtained using the displacement matrix and velocity autocorrelation function methods exhibit an increase in the number of low-frequency modes over that obtained from linear response of the static packing. The form of the density of states in vibrated granular packings is reminiscent of the low-frequency behavior of the vibrational density of states in fluid systems. We also investigate the effects of inter-particle friction, dissipation, particle shape, and degree of positional order on the density of states and thermal transport properties in driven granular packings.

Photoluminescence investigation of type-II GaSb/GaAs quantum dots grown by liquid phase epitaxy

NASA Astrophysics Data System (ADS)

Wang, Yang; Hu, Shuhong; Xie, Hao; Lin, Hongyu; lu, Hongbo; Wang, Chao; Sun, Yan; Dai, Ning

2018-06-01

GaSb quantum dots (QDs) with an areal density of ∼1 × 1010 cm-2 are successfully grown by the modified (rapid slider) liquid phase epitaxy technique. The morphology of the QDs has been investigated by scanning electron microscope (SEM) and atom force microscope (AFM). The power-dependence and temperature-dependence photoluminescence (PL) spectra have been studied. The bright room-temperature PL suggests a good luminescence quality of GaSb QDs/GaAs matrix system. The type-II alignment of the GaSb QDs/GaAs matrix system is verified by the blue-shift of the QDs peak with the increase of excitation power. From the temperature-dependence PL spectra, the activation energy of QDs is determined to be 111 meV.

Neutronic fuel element fabrication

DOEpatents

Korton, George

2004-02-24

This disclosure describes a method for metallurgically bonding a complete leak-tight enclosure to a matrix-type fuel element penetrated longitudinally by a multiplicity of coolant channels. Coolant tubes containing solid filler pins are disposed in the coolant channels. A leak-tight metal enclosure is then formed about the entire assembly of fuel matrix, coolant tubes and pins. The completely enclosed and sealed assembly is exposed to a high temperature and pressure gas environment to effect a metallurgical bond between all contacting surfaces therein. The ends of the assembly are then machined away to expose the pin ends which are chemically leached from the coolant tubes to leave the coolant tubes with internal coolant passageways. The invention described herein was made in the course of, or under, a contract with the U.S. Atomic Energy Commission. It relates generally to fuel elements for neutronic reactors and more particularly to a method for providing a leak-tight metal enclosure for a high-performance matrix-type fuel element penetrated longitudinally by a multiplicity of coolant tubes. The planned utilization of nuclear energy in high-performance, compact-propulsion and mobile power-generation systems has necessitated the development of fuel elements capable of operating at high power densities. High power densities in turn require fuel elements having high thermal conductivities and good fuel retention capabilities at high temperatures. A metal clad fuel element containing a ceramic phase of fuel intimately mixed with and bonded to a continuous refractory metal matrix has been found to satisfy the above requirements. Metal coolant tubes penetrate the matrix to afford internal cooling to the fuel element while providing positive fuel retention and containment of fission products generated within the fuel matrix. Metal header plates are bonded to the coolant tubes at each end of the fuel element and a metal cladding or can completes the fuel-matrix enclosure by encompassing the sides of the fuel element between the header plates.

Embedded random matrix ensembles from nuclear structure and their recent applications

NASA Astrophysics Data System (ADS)

Kota, V. K. B.; Chavda, N. D.

Embedded random matrix ensembles generated by random interactions (of low body rank and usually two-body) in the presence of a one-body mean field, introduced in nuclear structure physics, are now established to be indispensable in describing statistical properties of a large number of isolated finite quantum many-particle systems. Lie algebra symmetries of the interactions, as identified from nuclear shell model and the interacting boson model, led to the introduction of a variety of embedded ensembles (EEs). These ensembles with a mean field and chaos generating two-body interaction generate in three different stages, delocalization of wave functions in the Fock space of the mean-field basis states. The last stage corresponds to what one may call thermalization and complex nuclei, as seen from many shell model calculations, lie in this region. Besides briefly describing them, their recent applications to nuclear structure are presented and they are (i) nuclear level densities with interactions; (ii) orbit occupancies; (iii) neutrinoless double beta decay nuclear transition matrix elements as transition strengths. In addition, their applications are also presented briefly that go beyond nuclear structure and they are (i) fidelity, decoherence, entanglement and thermalization in isolated finite quantum systems with interactions; (ii) quantum transport in disordered networks connected by many-body interactions with centrosymmetry; (iii) semicircle to Gaussian transition in eigenvalue densities with k-body random interactions and its relation to the Sachdev-Ye-Kitaev (SYK) model for majorana fermions.

Matrix-addressed analog ferroelectric memory

NASA Astrophysics Data System (ADS)

Lemons, R. A.; Grogan, J. K.; Thompson, J. S.

1980-08-01

A matrix addressed analog memory which uses multiple ferroelectric domain walls to address columns of words, is demonstrated. It is shown that the analog information is stored as a pattern in the metallization on the surface of the crystal, making a read-only memory. The pattern is done photolithographically in a way compatible with the simultaneous fabrication of many devices. Attention is given to the performance results, noting that the advantage of the device is that analog information can be stored with a high density in a single mask step. Finally, it is shown that potential applications are in systems which require repetitive output from a limited vocabulary of spoken words.

Tuning three-dimensional collagen matrix stiffness independently of collagen concentration modulates endothelial cell behavior.

PubMed

Mason, Brooke N; Starchenko, Alina; Williams, Rebecca M; Bonassar, Lawrence J; Reinhart-King, Cynthia A

2013-01-01

Numerous studies have described the effects of matrix stiffening on cell behavior using two-dimensional synthetic surfaces; however, less is known about the effects of matrix stiffening on cells embedded in three-dimensional in vivo-like matrices. A primary limitation in investigating the effects of matrix stiffness in three dimensions is the lack of materials that can be tuned to control stiffness independently of matrix density. Here, we use collagen-based scaffolds where the mechanical properties are tuned using non-enzymatic glycation of the collagen in solution, prior to polymerization. Collagen solutions glycated prior to polymerization result in collagen gels with a threefold increase in compressive modulus without significant changes to the collagen architecture. Using these scaffolds, we show that endothelial cell spreading increases with matrix stiffness, as does the number and length of angiogenic sprouts and the overall spheroid outgrowth. Differences in sprout length are maintained even when the receptor for advanced glycation end products is inhibited. Our results demonstrate the ability to de-couple matrix stiffness from matrix density and structure in collagen gels, and that increased matrix stiffness results in increased sprouting and outgrowth. Copyright © 2012 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Confinement of anomalous liquids in nanoporous matrices.

PubMed

Strekalova, Elena G; Luo, Jiayuan; Stanley, H Eugene; Franzese, Giancarlo; Buldyrev, Sergey V

2012-09-07

Using molecular dynamics simulations, we investigate the effects of different nanoconfinements on complex liquids-e.g., colloids or protein solutions-with density anomalies and a liquid-liquid phase transition (LLPT). In all the confinements, we find a strong depletion effect with a large increase in liquid density near the confining surface. If the nanoconfinement is modeled by an ordered matrix of nanoparticles, we find that the anomalies are preserved. On the contrary, if the confinement is modeled by a disordered matrix of nanoparticles, we find a drastically different phase diagram: the LLPT shifts to lower pressures and temperatures, and the anomalies become weaker, as the disorder increases. We find that the density heterogeneities induced by the disordered matrix are responsible for the weakening of the LLPT and the disappearance of the anomalies.

Quantum Effects at a Proton Relaxation at Low Temperatures

NASA Astrophysics Data System (ADS)

Kalytka, V. A.; Korovkin, M. V.

2016-11-01

Quantum effects during migratory polarization in multi-well crystals (including multi-well silicates and crystalline hydrates) are investigated in a variable electric field at low temperatures by direct quantum-mechanical calculations. Based on analytical solution of the quantum Liouville kinetic equation in the linear approximation for the polarizing field, the non-stationary density matrix is calculated for an ensemble of non-interacting protons moving in the field of one-dimensional multi-well crystal potential relief of rectangular shape. An expression for the complex dielectric constant convenient for a comparison with experiment and calculation of relaxer parameters is derived using the nonequilibrium polarization density matrix. The density matrix apparatus can be used for analytical investigation of the quantum mechanism of spontaneous polarization of a ferroelectric material (KDP and DKDP).

Bivariate- distribution for transition matrix elements in Breit-Wigner to Gaussian domains of interacting particle systems.

PubMed

Kota, V K B; Chavda, N D; Sahu, R

2006-04-01

Interacting many-particle systems with a mean-field one-body part plus a chaos generating random two-body interaction having strength lambda exhibit Poisson to Gaussian orthogonal ensemble and Breit-Wigner (BW) to Gaussian transitions in level fluctuations and strength functions with transition points marked by lambda = lambda c and lambda = lambda F, respectively; lambda F > lambda c. For these systems a theory for the matrix elements of one-body transition operators is available, as valid in the Gaussian domain, with lambda > lambda F, in terms of orbital occupation numbers, level densities, and an integral involving a bivariate Gaussian in the initial and final energies. Here we show that, using a bivariate-t distribution, the theory extends below from the Gaussian regime to the BW regime up to lambda = lambda c. This is well tested in numerical calculations for 6 spinless fermions in 12 single-particle states.

Graphite fiber/copper matrix composites for space power heat pipe fin applications

NASA Astrophysics Data System (ADS)

McDanels, David L.; Baker, Karl W.; Ellis, David L.

1991-01-01

High specific thermal conductivity (thermal conductivity divided by density) is a major design criterion for minimizing system mass for space power systems. For nuclear source power systems, graphite fiber reinforced copper matrix (Gr/Cu) composites offer good potential as a radiator fin material operating at service temperatures above 500 K. Specific thermal conductivity in the longitudinal direction is better than beryllium and almost twice that of copper. The high specific thermal conductivity of Gr/Cu offers the potential of reducing radiator mass by as much as 30 percent. Gr/Cu composites also offer the designer a range of available properties for various missions and applications. The properties of Gr/Cu are highly anisotropic. Longitudinal elastic modulus is comparable to beryllium and about three times that of copper. Thermal expansion in the longitudinal direction is near zero, while it exceeds that of copper in the transverse direction.

Hybrid reconstruction of quantum density matrix: when low-rank meets sparsity

NASA Astrophysics Data System (ADS)

Li, Kezhi; Zheng, Kai; Yang, Jingbei; Cong, Shuang; Liu, Xiaomei; Li, Zhaokai

2017-12-01

Both the mathematical theory and experiments have verified that the quantum state tomography based on compressive sensing is an efficient framework for the reconstruction of quantum density states. In recent physical experiments, we found that many unknown density matrices in which people are interested in are low-rank as well as sparse. Bearing this information in mind, in this paper we propose a reconstruction algorithm that combines the low-rank and the sparsity property of density matrices and further theoretically prove that the solution of the optimization function can be, and only be, the true density matrix satisfying the model with overwhelming probability, as long as a necessary number of measurements are allowed. The solver leverages the fixed-point equation technique in which a step-by-step strategy is developed by utilizing an extended soft threshold operator that copes with complex values. Numerical experiments of the density matrix estimation for real nuclear magnetic resonance devices reveal that the proposed method achieves a better accuracy compared to some existing methods. We believe that the proposed method could be leveraged as a generalized approach and widely implemented in the quantum state estimation.

Generation of Stationary Non-Gaussian Time Histories with a Specified Cross-spectral Density

DOE PAGES

Smallwood, David O.

1997-01-01

The paper reviews several methods for the generation of stationary realizations of sampled time histories with non-Gaussian distributions and introduces a new method which can be used to control the cross-spectral density matrix and the probability density functions (pdfs) of the multiple input problem. Discussed first are two methods for the specialized case of matching the auto (power) spectrum, the skewness, and kurtosis using generalized shot noise and using polynomial functions. It is then shown that the skewness and kurtosis can also be controlled by the phase of a complex frequency domain description of the random process. The general casemore » of matching a target probability density function using a zero memory nonlinear (ZMNL) function is then covered. Next methods for generating vectors of random variables with a specified covariance matrix for a class of spherically invariant random vectors (SIRV) are discussed. Finally the general case of matching the cross-spectral density matrix of a vector of inputs with non-Gaussian marginal distributions is presented.« less

Aspects géométriques et intégrables des modèles de matrices aléatoires

NASA Astrophysics Data System (ADS)

Marchal, Olivier

2010-12-01

This thesis deals with the geometric and integrable aspects associated with random matrix models. Its purpose is to provide various applications of random matrix theory, from algebraic geometry to partial differential equations of integrable systems. The variety of these applications shows why matrix models are important from a mathematical point of view. First, the thesis will focus on the study of the merging of two intervals of the eigenvalues density near a singular point. Specifically, we will show why this special limit gives universal equations from the Painlevé II hierarchy of integrable systems theory. Then, following the approach of (bi) orthogonal polynomials introduced by Mehta to compute partition functions, we will find Riemann-Hilbert and isomonodromic problems connected to matrix models, making the link with the theory of Jimbo, Miwa and Ueno. In particular, we will describe how the hermitian two-matrix models provide a degenerate case of Jimbo-Miwa-Ueno's theory that we will generalize in this context. Furthermore, the loop equations method, with its central notions of spectral curve and topological expansion, will lead to the symplectic invariants of algebraic geometry recently proposed by Eynard and Orantin. This last point will be generalized to the case of non-hermitian matrix models (arbitrary beta) paving the way to "quantum algebraic geometry" and to the generalization of symplectic invariants to "quantum curves". Finally, this set up will be applied to combinatorics in the context of topological string theory, with the explicit computation of an hermitian random matrix model enumerating the Gromov-Witten invariants of a toric Calabi-Yau threefold.

ELSI: A unified software interface for Kohn–Sham electronic structure solvers

DOE PAGES

Yu, Victor Wen-zhe; Corsetti, Fabiano; Garcia, Alberto; ...

2017-09-15

Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn-Sham density-functional theory. This problem must be addressed by essentially all current electronic structure codes, based on similar matrix expressions, and by high-performance computation. We here present a unified software interface, ELSI, to access different strategies that address the Kohn-Sham eigenvalue problem. Currently supported algorithms include the dense generalized eigensolver library ELPA, the orbital minimization method implemented in libOMM, and the pole expansion and selected inversion (PEXSI) approach with lower computational complexity for semilocal density functionals. The ELSI interface aimsmore » to simplify the implementation and optimal use of the different strategies, by offering (a) a unified software framework designed for the electronic structure solvers in Kohn-Sham density-functional theory; (b) reasonable default parameters for a chosen solver; (c) automatic conversion between input and internal working matrix formats, and in the future (d) recommendation of the optimal solver depending on the specific problem. As a result, comparative benchmarks are shown for system sizes up to 11,520 atoms (172,800 basis functions) on distributed memory supercomputing architectures.« less

Periodic orbit spectrum in terms of Ruelle-Pollicott resonances

NASA Astrophysics Data System (ADS)

Leboeuf, P.

2004-02-01

Fully chaotic Hamiltonian systems possess an infinite number of classical solutions which are periodic, e.g., a trajectory “p” returns to its initial conditions after some fixed time τp. Our aim is to investigate the spectrum {τ1,τ2,…} of periods of the periodic orbits. An explicit formula for the density ρ(τ)=∑pδ(τ-τp) is derived in terms of the eigenvalues of the classical evolution operator. The density is naturally decomposed into a smooth part plus an interferent sum over oscillatory terms. The frequencies of the oscillatory terms are given by the imaginary part of the complex eigenvalues (Ruelle-Pollicott resonances). For large periods, corrections to the well-known exponential growth of the smooth part of the density are obtained. An alternative formula for ρ(τ) in terms of the zeros and poles of the Ruelle ζ function is also discussed. The results are illustrated with the geodesic motion in billiards of constant negative curvature. Connections with the statistical properties of the corresponding quantum eigenvalues, random-matrix theory, and discrete maps are also considered. In particular, a random-matrix conjecture is proposed for the eigenvalues of the classical evolution operator of chaotic billiards.

An all-organic composite actuator material with a high dielectric constant.

PubMed

Zhang, Q M; Li, Hengfeng; Poh, Martin; Xia, Feng; Cheng, Z-Y; Xu, Haisheng; Huang, Cheng

2002-09-19

Electroactive polymers (EAPs) can behave as actuators, changing their shape in response to electrical stimulation. EAPs that are controlled by external electric fields--referred to here as field-type EAPs--include ferroelectric polymers, electrostrictive polymers, dielectric elastomers and liquid crystal polymers. Field-type EAPs can exhibit fast response speeds, low hysteresis and strain levels far above those of traditional piezoelectric materials, with elastic energy densities even higher than those of piezoceramics. However, these polymers also require a high field (>70 V micro m(-1)) to generate such high elastic energy densities (>0.1 J cm(-3); refs 4, 5, 9, 10). Here we report a new class of all-organic field-type EAP composites, which can exhibit high elastic energy densities induced by an electric field of only 13 V micro m(-1). The composites are fabricated from an organic filler material possessing very high dielectric constant dispersed in an electrostrictive polymer matrix. The composites can exhibit high net dielectric constants while retaining the flexibility of the matrix. These all-organic actuators could find applications as artificial muscles, 'smart skins' for drag reduction, and in microfluidic systems for drug delivery.

ELSI: A unified software interface for Kohn-Sham electronic structure solvers

NASA Astrophysics Data System (ADS)

Yu, Victor Wen-zhe; Corsetti, Fabiano; García, Alberto; Huhn, William P.; Jacquelin, Mathias; Jia, Weile; Lange, Björn; Lin, Lin; Lu, Jianfeng; Mi, Wenhui; Seifitokaldani, Ali; Vázquez-Mayagoitia, Álvaro; Yang, Chao; Yang, Haizhao; Blum, Volker

2018-01-01

Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn-Sham density-functional theory. This problem must be addressed by essentially all current electronic structure codes, based on similar matrix expressions, and by high-performance computation. We here present a unified software interface, ELSI, to access different strategies that address the Kohn-Sham eigenvalue problem. Currently supported algorithms include the dense generalized eigensolver library ELPA, the orbital minimization method implemented in libOMM, and the pole expansion and selected inversion (PEXSI) approach with lower computational complexity for semilocal density functionals. The ELSI interface aims to simplify the implementation and optimal use of the different strategies, by offering (a) a unified software framework designed for the electronic structure solvers in Kohn-Sham density-functional theory; (b) reasonable default parameters for a chosen solver; (c) automatic conversion between input and internal working matrix formats, and in the future (d) recommendation of the optimal solver depending on the specific problem. Comparative benchmarks are shown for system sizes up to 11,520 atoms (172,800 basis functions) on distributed memory supercomputing architectures.

Multipolar Ewald methods, 1: theory, accuracy, and performance.

PubMed

Giese, Timothy J; Panteva, Maria T; Chen, Haoyuan; York, Darrin M

2015-02-10

The Ewald, Particle Mesh Ewald (PME), and Fast Fourier–Poisson (FFP) methods are developed for systems composed of spherical multipole moment expansions. A unified set of equations is derived that takes advantage of a spherical tensor gradient operator formalism in both real space and reciprocal space to allow extension to arbitrary multipole order. The implementation of these methods into a novel linear-scaling modified “divide-and-conquer” (mDC) quantum mechanical force field is discussed. The evaluation times and relative force errors are compared between the three methods, as a function of multipole expansion order. Timings and errors are also compared within the context of the quantum mechanical force field, which encounters primary errors related to the quality of reproducing electrostatic forces for a given density matrix and secondary errors resulting from the propagation of the approximate electrostatics into the self-consistent field procedure, which yields a converged, variational, but nonetheless approximate density matrix. Condensed-phase simulations of an mDC water model are performed with the multipolar PME method and compared to an electrostatic cutoff method, which is shown to artificially increase the density of water and heat of vaporization relative to full electrostatic treatment.

ELSI: A unified software interface for Kohn–Sham electronic structure solvers

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

Yu, Victor Wen-zhe; Corsetti, Fabiano; Garcia, Alberto

Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn-Sham density-functional theory. This problem must be addressed by essentially all current electronic structure codes, based on similar matrix expressions, and by high-performance computation. We here present a unified software interface, ELSI, to access different strategies that address the Kohn-Sham eigenvalue problem. Currently supported algorithms include the dense generalized eigensolver library ELPA, the orbital minimization method implemented in libOMM, and the pole expansion and selected inversion (PEXSI) approach with lower computational complexity for semilocal density functionals. The ELSI interface aimsmore » to simplify the implementation and optimal use of the different strategies, by offering (a) a unified software framework designed for the electronic structure solvers in Kohn-Sham density-functional theory; (b) reasonable default parameters for a chosen solver; (c) automatic conversion between input and internal working matrix formats, and in the future (d) recommendation of the optimal solver depending on the specific problem. As a result, comparative benchmarks are shown for system sizes up to 11,520 atoms (172,800 basis functions) on distributed memory supercomputing architectures.« less

Properties of Organic Matrix Short Fiber Composites

DTIC Science & Technology

1982-02-01

reinforced SMC composites ( Owens Corning Fiberglas System) ............... ........................ ... 37 4 Schematic of process used to manufacture XMC...71 Vi F, viii. TLST OF TABLES TABLEPAE 1 Material formulations and densitius of SMC materials (PPG-PPG Industries, OFC- Owens Corning Fiberglas) (refs...Composite Materials, 14 (April 1980) , 142-154. 16 ,. Table 1. Material formulations and densities of SMC materials. (PPG-PPG Industries, OFC- Owens

Computer simulation of FT-NMR multiple pulse experiment

NASA Astrophysics Data System (ADS)

Allouche, A.; Pouzard, G.

1989-04-01

Using the product operator formalism in its real form, SIMULDENS expands the density matrix of a scalar coupled nuclear spin system and simulates analytically a large variety of FT-NMR multiple pulse experiments. The observable transverse magnetizations are stored and can be combined to represent signal accumulation. The programming language is VAX PASCAL, but a MacIntosh Turbo Pascal Version is also available.

N-representability-driven reconstruction of the two-electron reduced-density matrix for a real-time time-dependent electronic structure method

NASA Astrophysics Data System (ADS)

Jeffcoat, David B.; DePrince, A. Eugene

2014-12-01

Propagating the equations of motion (EOM) for the one-electron reduced-density matrix (1-RDM) requires knowledge of the corresponding two-electron RDM (2-RDM). We show that the indeterminacy of this expression can be removed through a constrained optimization that resembles the variational optimization of the ground-state 2-RDM subject to a set of known N-representability conditions. Electronic excitation energies can then be obtained by propagating the EOM for the 1-RDM and following the dipole moment after the system interacts with an oscillating external electric field. For simple systems with well-separated excited states whose symmetry differs from that of the ground state, excitation energies obtained from this method are comparable to those obtained from full configuration interaction computations. Although the optimized 2-RDM satisfies necessary N-representability conditions, the procedure cannot guarantee a unique mapping from the 1-RDM to the 2-RDM. This deficiency is evident in the mean-field-quality description of transitions to states of the same symmetry as the ground state, as well as in the inability of the method to describe Rabi oscillations.

Enhanced osteoprogenitor elongated collagen fiber matrix formation by bioactive glass ionic silicon dependent on Sp7 (osterix) transcription.

PubMed

Varanasi, Venu G; Odatsu, Tetsurou; Bishop, Timothy; Chang, Joyce; Owyoung, Jeremy; Loomer, Peter M

2016-10-01

Bioactive glasses release ions, those enhance osteoblast collagen matrix synthesis and osteogenic marker expression during bone healing. Collagen matrix density and osteogenic marker expression depend on osteogenic transcription factors, (e.g., Osterix (OSX)). We hypothesize that enhanced expression and formation of collagen by Si(4+) depends on enhanced expression of OSX transcription. Experimental bioactive glass (6P53-b) and commercial Bioglass(TM) (45S5) were dissolved in basal medium to make glass conditioned medium (GCM). ICP-MS analysis was used to measure bioactive glass ion release rates. MC3T3-E1 cells were cultured for 20 days, and gene expression and extracellular matrix collagen formation was analyzed. In a separate study, siRNA was used to determine the effect of OSX knockdown on impacting the effect of Si(4+) on osteogenic markers and matrix collagen formation. Each bioactive glass exhibited similar ion release rates for all ions, except Mg(2+) released by 6P53-b. Gene expression results showed that GCM markedly enhanced many osteogenic markers, and 45S5 GCM showed higher levels of expression and collagen matrix fiber bundle density than 6P53-b GCM. Upon knockdown of OSX transcription, collagen type 5, alkaline phosphatase, and matrix density were not enhanced as compared to wild type cells. This study illustrates that the enhancement of elongated collagen fiber matrix formation by Si(±) depends on OSX transcription. © 2016 Wiley Periodicals, Inc. J Biomed Mater Res Part A: 104A: 2604-2615, 2016. © 2016 Wiley Periodicals, Inc.

Spectral function from Reduced Density Matrix Functional Theory

NASA Astrophysics Data System (ADS)

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

2015-03-01

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

Unveiling the nature of post-linear response Z-vector method for time-dependent density functional theory.

PubMed

Pastore, Mariachiara; Assfeld, Xavier; Mosconi, Edoardo; Monari, Antonio; Etienne, Thibaud

2017-07-14

We report a theoretical study on the analysis of the relaxed one-particle difference density matrix characterizing the passage from the ground to the excited state of a molecular system, as obtained from time-dependent density functional theory. In particular, this work aims at using the physics contained in the so-called Z-vector, which differentiates between unrelaxed and relaxed difference density matrices to analyze excited states' nature. For this purpose, we introduce novel quantum-mechanical quantities, based on the detachment/attachment methodology, for analysing the Z-vector transformation for different molecules and density functional theory functionals. A derivation pathway of these novel descriptors is reported, involving a numerical integration to be performed in the Euclidean space on the density functions. This topological analysis is then applied to two sets of chromophores, and the correlation between the level of theory and the behavior of our descriptors is properly rationalized. In particular, the effect of range-separation on the relaxation amplitude is discussed. The relaxation term is finally shown to be system-specific (for a given level of theory) and independent of the number of electrons (i.e., the relaxation amplitude is not simply the result of a collective phenomenon).

Breast density characterization using texton distributions.

PubMed

Petroudi, Styliani; Brady, Michael

2011-01-01

Breast density has been shown to be one of the most significant risks for developing breast cancer, with women with dense breasts at four to six times higher risk. The Breast Imaging Reporting and Data System (BI-RADS) has a four class classification scheme that describes the different breast densities. However, there is great inter and intra observer variability among clinicians in reporting a mammogram's density class. This work presents a novel texture classification method and its application for the development of a completely automated breast density classification system. The new method represents the mammogram using textons, which can be thought of as the building blocks of texture under the operational definition of Leung and Malik as clustered filter responses. The new proposed method characterizes the mammographic appearance of the different density patterns by evaluating the texton spatial dependence matrix (TDSM) in the breast region's corresponding texton map. The TSDM is a texture model that captures both statistical and structural texture characteristics. The normalized TSDM matrices are evaluated for mammograms from the different density classes and corresponding texture models are established. Classification is achieved using a chi-square distance measure. The fully automated TSDM breast density classification method is quantitatively evaluated on mammograms from all density classes from the Oxford Mammogram Database. The incorporation of texton spatial dependencies allows for classification accuracy reaching over 82%. The breast density classification accuracy is better using texton TSDM compared to simple texton histograms.

Simple derivation of the Lindblad equation

NASA Astrophysics Data System (ADS)

Pearle, Philip

2012-07-01

The Lindblad equation is an evolution equation for the density matrix in quantum theory. It is the general linear, Markovian, form which ensures that the density matrix is Hermitian, trace 1, positive and completely positive. Some elementary examples of the Lindblad equation are given. The derivation of the Lindblad equation presented here is ‘simple’ in that all it uses is the expression of a Hermitian matrix in terms of its orthonormal eigenvectors and real eigenvalues. Thus, it is appropriate for students who have learned the algebra of quantum theory. Where helpful, arguments are first given in a two-dimensional Hilbert space.

Cross-linked κ-carrageenan polymer/zinc nanoporous composite matrix for expanded bed application: Fabrication and hydrodynamic characterization.

PubMed

Mohsenkhani, Sadaf; Jahanshahi, Mohsen; Rahimpour, Ahmad

2015-08-21

Expanded bed adsorption (EBA) is a reliable separation technique for the purification of bioproducts from complex feedstocks. The specifically designed adsorbent is necessary to form a stable expanded bed. In the present work, a novel custom-designed composite matrix has been prepared through the method of water-in-oil emulsification. In order to develop an adsorbent with desirable qualities and reduce the costs, κ-carrageenan and zinc powder were used as the polymeric skeleton and the densifier, respectively. The prepared composite matrix was named as KC-Zn. Optical microscope (OM) and scanning electron microscope (SEM) were applied to characterize the morphology and structure of prepared composite matrix. These analyses approved good spherical shape and porous structure with nano-scale pores in the range of about 60-180nm. The results from the particle size analyzer (PSA) revealed that all the KC-Zn beads followed logarithmic normal size distribution with the range of 50-350μm and average diameter of 160-230μm, respectively. Main physical properties of KC-Zn matrices were measured as a function of zinc powder ratio to κ-carrageenan slurry, which showed an appropriate wet density in the range of 1.39-2.27g/ml, water content of 72.67-36.41% and porosity of 98.07-80.24%, respectively. The effects of matrix density and liquid phase viscosity on hydrodynamic behavior of prepared matrix have been investigated by residence time distribution (RTD) experiments in an expanded bed. The results indicated that in a constant liquid velocity as the matrix density was increased, the expansion factor of bed decreased and the axial mixing coefficient increased. Moreover, an enhancement in the fluid viscosity led to an increase in the bed expansion and a decrease in the stability of expanded bed. Therefore using a matrix with higher density seems necessary to face viscous feedstocks. All the results demonstrated that proper physical properties and hydrodynamic characteristics of KC-Zn matrix confirm good potential for possible use in high flow rate expanded bed operations. Copyright © 2015 Elsevier B.V. All rights reserved.

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

PubMed

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

2006-03-01

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

Towards a formal definition of static and dynamic electronic correlations.

PubMed

Benavides-Riveros, Carlos L; Lathiotakis, Nektarios N; Marques, Miguel A L

2017-05-24

Some of the most spectacular failures of density-functional and Hartree-Fock theories are related to an incorrect description of the so-called static electron correlation. Motivated by recent progress in the N-representability problem of the one-body density matrix for pure states, we propose a method to quantify the static contribution to the electronic correlation. By studying several molecular systems we show that our proposal correlates well with our intuition of static and dynamic electron correlation. Our results bring out the paramount importance of the occupancy of the highest occupied natural spin-orbital in such quantification.

Giant gain from spontaneously generated coherence in Y-type double quantum dot structure

NASA Astrophysics Data System (ADS)

Al-Nashy, B.; Razzaghi, Sonia; Al-Musawi, Muwaffaq Abdullah; Rasooli Saghai, H.; Al-Khursan, Amin H.

A theoretical model was presented for linear susceptibility using density matrix theory for Y-configuration of double quantum dots (QDs) system including spontaneously generated coherence (SGC). Two SGC components are included for this system: V, and Λ subsystems. It is shown that at high V-component, the system have a giga gain. At low Λ-system component; it is possible to controls the light speed between superluminal and subluminal using one parameter by increasing SGC component of the V-system. This have applications in quantum information storage and spatially-varying temporal clock.

Many-body expansion of the Fock matrix in the fragment molecular orbital method

NASA Astrophysics Data System (ADS)

Fedorov, Dmitri G.; Kitaura, Kazuo

2017-09-01

A many-body expansion of the Fock matrix in the fragment molecular orbital method is derived up to three-body terms for restricted Hartree-Fock and density functional theory in the atomic orbital basis and compared to the expansion in the basis of fragment molecular orbitals (MOs). The physical nature of many-body corrections is revealed in terms of charge transfer terms. An improvement of the fragment MO expansion is proposed by adding exchange to the embedding. The accuracy of all developed methods is demonstrated in comparison to unfragmented results for polyalanines, a water cluster, Trp-cage (PDB: 1L2Y) and crambin (PDB: 1CRN) proteins, a zeolite cluster, a Si nano-wire, and a boron nitride ribbon. The physical nature of metallicity is discussed, and it is shown what kinds of metallic systems can be treated by fragment-based methods. The density of states is calculated for a fully closed and a partially open nano-ring of boron nitride with a diameter of 105 nm.

Numerical simulations of electromagnetic scattering by Solar system objects

NASA Astrophysics Data System (ADS)

Dlugach, Janna M.

2016-11-01

Having been profoundly stimulated by the seminal work of Viktor V. Sobolev, I have been involved in multi-decadal research in the fields of radiative transfer, electromagnetic scattering by morphologically complex particles and particulate media, and planetary remote sensing. Much of this research has been done in close collaboration with other "descendants" of Academician Sobolev. This tutorial paper gives a representative overview of the results of extensive numerical simulations (in the vast majority carried out in collaboration with Michael Mishchenko) used to analyze remote-sensing observations of Solar system objects and based on highly accurate methods of the radiative transfer theory and direct computer solvers of the Maxwell equations. Using the atmosphere of Jupiter as a proving ground and performing T-matrix and radiative-transfer calculations helps demonstrate the strong effect of aerosol-particle shapes on the accuracy of remote-sensing retrievals. I then discuss the application of the T-matrix method, a numerically exact solution of the vector radiative transfer equation, and the theory of coherent backscattering to an analysis of polarimetric radar observations of Saturn's rings. Numerical modeling performed by using the superposition T-matrix method in application to cometary dust in the form of aggregates serves to reproduce the results of polarimetric observations of the distant comet C/2010 S1. On the basis of direct computer solutions of the Maxwell equations, it is demonstrated that all backscattering effects predicted by the low-density theories of radiative transfer and coherent backscattering can also be identified for media with volume packing densities typically encountered in natural and artificial environments. This result implies that spectacular opposition effects observed for some high-albedo atmoshereless Solar system bodies can be attributed to coherent backscattering of sunlight by regolith layers composed of microscopic particles.

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

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

2014-09-08

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.

Role of LRP-1 in cancer cell migration in 3-dimensional collagen matrix.

PubMed

Appert-Collin, Aline; Bennasroune, Amar; Jeannesson, Pierre; Terryn, Christine; Fuhrmann, Guy; Morjani, Hamid; Dedieu, Stéphane

2017-07-04

The low-density lipoprotein receptor-related protein-1 (LRP-1) is a member of Low Density Lipoprotein Receptor (LDLR) family, which is ubiquitously expressed and which is described as a multifunctional endocytic receptor which mediates the clearance of various extracellular matrix molecules including serine proteinases, proteinase-inhibitor complexes, and matricellular proteins. Several studies showed that high LRP-1 expression promotes breast cancer cell invasiveness, and LRP-1 invalidation leads to cell motility abrogation in both tumor and non-tumor cells. Furthermore, our group has reported that LRP-1 silencing prevents the invasion of a follicular thyroid carcinoma despite increased pericellular proteolytic activities from MMP2 and uPA using a 2D-cell culture model. As the use of 3D culture systems is becoming more and more popular due to their promise as enhanced models of tissue physiology, the aim of the present work is to characterize for the first time how the 3D collagen type I matrix may impact the ability of LRP-1 to regulate the migratory properties of thyroid carcinoma using as a model FTC-133 cells. Our results show that inhibition of LRP-1 activity or expression leads to morphological changes affecting cell-matrix interactions, reorganizations of the actin-cytoskeleton especially by inhibiting FAK activation and increasing RhoA activity and MLC-2 phosphorylation, thus preventing cell migration. Taken together, our results suggest that LRP-1 silencing leads to a decrease of cell migratory capacity in a 3D configuration.

Path integral Monte Carlo and the electron gas

NASA Astrophysics Data System (ADS)

Brown, Ethan W.

Path integral Monte Carlo is a proven method for accurately simulating quantum mechanical systems at finite-temperature. By stochastically sampling Feynman's path integral representation of the quantum many-body density matrix, path integral Monte Carlo includes non-perturbative effects like thermal fluctuations and particle correlations in a natural way. Over the past 30 years, path integral Monte Carlo has been successfully employed to study the low density electron gas, high-pressure hydrogen, and superfluid helium. For systems where the role of Fermi statistics is important, however, traditional path integral Monte Carlo simulations have an exponentially decreasing efficiency with decreased temperature and increased system size. In this thesis, we work towards improving this efficiency, both through approximate and exact methods, as specifically applied to the homogeneous electron gas. We begin with a brief overview of the current state of atomic simulations at finite-temperature before we delve into a pedagogical review of the path integral Monte Carlo method. We then spend some time discussing the one major issue preventing exact simulation of Fermi systems, the sign problem. Afterwards, we introduce a way to circumvent the sign problem in PIMC simulations through a fixed-node constraint. We then apply this method to the homogeneous electron gas at a large swatch of densities and temperatures in order to map out the warm-dense matter regime. The electron gas can be a representative model for a host of real systems, from simple medals to stellar interiors. However, its most common use is as input into density functional theory. To this end, we aim to build an accurate representation of the electron gas from the ground state to the classical limit and examine its use in finite-temperature density functional formulations. The latter half of this thesis focuses on possible routes beyond the fixed-node approximation. As a first step, we utilize the variational principle inherent in the path integral Monte Carlo method to optimize the nodal surface. By using a ansatz resembling a free particle density matrix, we make a unique connection between a nodal effective mass and the traditional effective mass of many-body quantum theory. We then propose and test several alternate nodal ansatzes and apply them to single atomic systems. Finally, we propose a method to tackle the sign problem head on, by leveraging the relatively simple structure of permutation space. Using this method, we find we can perform exact simulations this of the electron gas and 3He that were previously impossible.

Symbolic computation of the Hartree-Fock energy from a chiral EFT three-nucleon interaction at N 2LO

NASA Astrophysics Data System (ADS)

Gebremariam, B.; Bogner, S. K.; Duguet, T.

2010-06-01

We present the first of a two-part Mathematica notebook collection that implements a symbolic approach for the application of the density matrix expansion (DME) to the Hartree-Fock (HF) energy from a chiral effective field theory (EFT) three-nucleon interaction at N 2LO. The final output from the notebooks is a Skyrme-like energy density functional that provides a quasi-local approximation to the non-local HF energy. In this paper, we discuss the derivation of the HF energy and its simplification in terms of the scalar/vector-isoscalar/isovector parts of the one-body density matrix. Furthermore, a set of steps is described and illustrated on how to extend the approach to other three-nucleon interactions. Program summaryProgram title: SymbHFNNN Catalogue identifier: AEGC_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGC_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.: 96 666 No. of bytes in distributed program, including test data, etc.: 378 083 Distribution format: tar.gz Programming language: Mathematica 7.1 Computer: Any computer running Mathematica 6.0 and later versions Operating system: Windows Xp, Linux/Unix RAM: 256 Mb Classification: 5, 17.16, 17.22 Nature of problem: The calculation of the HF energy from the chiral EFT three-nucleon interaction at N 2LO involves tremendous spin-isospin algebra. The problem is compounded by the need to eventually obtain a quasi-local approximation to the HF energy, which requires the HF energy to be expressed in terms of scalar/vector-isoscalar/isovector parts of the one-body density matrix. The Mathematica notebooks discussed in this paper solve the latter issue. Solution method: The HF energy from the chiral EFT three-nucleon interaction at N 2LO is cast into a form suitable for an automatic simplification of the spin-isospin traces. Several Mathematica functions and symbolic manipulation techniques are used to obtain the result in terms of the scalar/vector-isoscalar/isovector parts of the one-body density matrix. Running time: Several hours

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.

Geometric phase of mixed states for three-level open systems

NASA Astrophysics Data System (ADS)

Jiang, Yanyan; Ji, Y. H.; Xu, Hualan; Hu, Li-Yun; Wang, Z. S.; Chen, Z. Q.; Guo, L. P.

2010-12-01

Geometric phase of mixed state for three-level open system is defined by establishing in connecting density matrix with nonunit vector ray in a three-dimensional complex Hilbert space. Because the geometric phase depends only on the smooth curve on this space, it is formulated entirely in terms of geometric structures. Under the limiting of pure state, our approach is in agreement with the Berry phase, Pantcharatnam phase, and Aharonov and Anandan phase. We find that, furthermore, the Berry phase of mixed state correlated to population inversions of three-level open system.

Generalized Reduction Formula for Discrete Wigner Functions of Multiqubit Systems

NASA Astrophysics Data System (ADS)

Srinivasan, K.; Raghavan, G.

2018-03-01

Density matrices and Discrete Wigner Functions are equally valid representations of multiqubit quantum states. For density matrices, the partial trace operation is used to obtain the quantum state of subsystems, but an analogous prescription is not available for discrete Wigner Functions. Further, the discrete Wigner function corresponding to a density matrix is not unique but depends on the choice of the quantum net used for its reconstruction. In the present work, we derive a reduction formula for discrete Wigner functions of a general multiqubit state which works for arbitrary quantum nets. These results would be useful for the analysis and classification of entangled states and the study of decoherence purely in a discrete phase space setting and also in applications to quantum computing.

Theory of time-resolved photoelectron imaging. Comparison of a density functional with a time-dependent density functional approach

NASA Astrophysics Data System (ADS)

Suzuki, Yoshi-ichi; Seideman, Tamar; Stener, Mauro

2004-01-01

Time-resolved photoelectron differential cross sections are computed within a quantum dynamical theory that combines a formally exact solution of the nuclear dynamics with density functional theory (DFT)-based approximations of the electronic dynamics. Various observables of time-resolved photoelectron imaging techniques are computed at the Kohn-Sham and at the time-dependent DFT levels. Comparison of the results serves to assess the reliability of the former method and hence its usefulness as an economic approach for time-domain photoelectron cross section calculations, that is applicable to complex polyatomic systems. Analysis of the matrix elements that contain the electronic dynamics provides insight into a previously unexplored aspect of femtosecond-resolved photoelectron imaging.

Single-crystal Cr2O3 nanoplates with differing crystalinities, derived from trinuclear complexes and embedded in a carbon matrix, as an electrode material for supercapacitors.

PubMed

Zhu, Jikui; Jiang, Yuqian; Lu, Zhiyong; Zhao, Chenglan; Xie, Li; Chen, Lingyun; Duan, Jingui

2017-07-15

As one kind of important p-type semiconductors, Cr 2 O 3 has been widely used for optical and electronic devices due to its high electrical conductivity and special optoelectronic characteristics, as well as high chemical and thermal stability. In this paper, single-crystalline Cr 2 O 3 nanoplates embedded in carbon matrix were successfully synthesized through direct thermal decomposition of a trinuclear cluster complex of [Cr 3 O(CH 3 CO 2 ) 6 (H 2 O) 3 ]NO 3 ·CH 3 COOH ([Cr 3 O]) in Ar atmosphere. The synergetic effect of the plate-like structure and embedding in carbon matrix contributes to the enhanced electrochemical performance of the Cr 2 O 3 -C nanoplates. Owing to different crystallinity and composition, the obtained products at 400, 500, 600, and 700°C with different carbon content of 12.52, 8.26, 5.35 and 3.27% exhibited enhanced battery-type electrode materials in three-electrode system with high specific capacitance (823.11, 781.65, 720.72, and 696.73Fg -1 at 1Ag -1 ) and remarkable cycling stability (about 0.3, 2.7, 4.5 and 5.6% loss of its initial capacitance after 5000 charge-discharge cycles at a current density of 5Ag -1 ). Furthermore, an assembled asymmetric device (Cr 2 O 3 -C nanoplates (positive electrode)//activated carbon (AC, negative one)) with an extended operating voltage window of 1.8V achieves a specific capacitance of 58.06Fg -1 at the current density of 1Ag -1 and an energy density of 26.125Whkg -1 at power density of 0.9kWkg -1 , as well as superior cycling stability with 91.4% capacitance retention after 10,000 cycles. The results indicate that the Cr 2 O 3 nanoplates embedded in carbon matrix show promising potential to construct high-performance energy storage devices. Copyright © 2017 Elsevier Inc. All rights reserved.

Levy Matrices and Financial Covariances

NASA Astrophysics Data System (ADS)

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

2003-10-01

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

Persistence of an intact endometrial matrix and vessels structure in women exposed to VA-2914, a selective progesterone receptor modulator.

PubMed

Ravet, S; Munaut, C; Blacher, S; Brichant, G; Labied, S; Beliard, A; Chabbert-Buffet, N; Bouchard, P; Foidart, J-M; Pintiaux, A

2008-11-01

VA-2914 is a selective progesterone receptor modulator with potential contraceptive activity that induces amenorrhea, whereas progestins cause endometrial spotting and bleeding. This abnormal bleeding due to progestins is a consequence of focal stromal proteolysis by an increase in naked vessel size and density. Our objective was to quantify the effects of VA-2914 on endometrial vascularization, fibrillar matrix, and vascular endothelial growth factor (VEGF)-A expression in endometrial biopsies from 41 women before and after 12 wk daily treatment with a placebo, or 2.5, 5, or 10 mg VA-2914. Collagen fibrillar network was stained by silver impregnation. Vessel area, density, and structure were quantified with a computer-assisted image analysis system after double immunostaining using an anti-von Willebrand factor (endothelial cells) and an anti-alpha smooth muscle actin (vascular smooth muscle cells) marker antibody. VEGF-A mRNAs were quantified by RT-PCR and localized by immunohistochemistry. The endometrial vessels, collagen network, and mRNA levels of VEGF-A were identical during the luteal phase at baseline and in VA-2914 treated women. VEGF-A distribution was unchanged. VA-2914 does not alter the endometrial matrix and cells, and does not modify the endometrial vessel morphology as compared with baseline biopsies.

Atomistic Simulation of High-Density Uranium Fuels

DOE PAGES

Garcés, Jorge Eduardo; Bozzolo, Guillermo

2011-01-01

We apply an atomistic modeling approach to deal with interfacial phenomena in high-density uranium fuels. The effects of Si, as additive to Al or as U-Mo-particles coating, on the behavior of the Al/U-Mo interface is modeled by using the Bozzolo-Ferrante-Smith (BFS) method for alloys. The basic experimental features characterizing the real system are identified, via simulations and atom-by-atom analysis. These include (1) the trend indicating formation of interfacial compounds, (2) much reduced diffusion of Al into U-Mo solid solution due to the high Si concentration, (3) Si depletion in the Al matrix, (4) an unexpected interaction between Mo and Simore » which inhibits Si diffusion to deeper layers in the U-Mo solid solution, and (5) the minimum amount of Si needed to perform as an effective diffusion barrier. Simulation results related to alternatives to Si dispersed in the Al matrix, such as the use of C coating of U-Mo particles or Zr instead of the Al matrix, are also shown. Recent experimental results confirmed early theoretical proposals, along the lines of the results reported in this work, showing that atomistic computational modeling could become a valuable tool to aid the experimental work in the development of nuclear fuels.« less

Dissolution behavior of MgO based inert matrix fuel for the transmutation of minor actinides

NASA Astrophysics Data System (ADS)

Mühr-Ebert, E. L.; Lichte, E.; Bukaemskiy, A.; Finkeldei, S.; Klinkenberg, M.; Brandt, F.; Bosbach, D.; Modolo, G.

2018-07-01

This study explores the dissolution properties of magnesia-based inert matrix nuclear fuel (IMF) containing transuranium elements (TRU). Pure MgO pellets as well as MgO pellets containing CeO2, as surrogate for TRU oxides, and are considered as model systems for genuine magnesia based inert matrix fuel were fabricated. The aim of this study is to identify conditions at which the matrix material can be selectively dissolved during the head-end reprocessing step, allowing a separation of MgO from the actinides, whereas the actinides remain undissolved. The dissolution behavior was studied in macroscopic batch experiments as a function of nitric acid concentration, dissolution medium volume, temperature, stirring velocity, and pellet density (85, 90, 96, and 99%TD). To mimic pellets with various burn-ups the density of the here fabricated pellets was varied. MgO is soluble even under mild conditions (RT, 2.5 mol/L HNO3). The dissolution rates of MgO at different acid concentrations are rather similar, whereas the dissolution rate is strongly dependent on the temperature. Via a microscopic approach, a model was developed to describe the evolution of the pellet surface area during dissolution and determine a surface normalized dissolution rate. Moreover, dissolution rates of the inert matrix fuel containing CeO2 were determined as a function of the acid concentration and temperature. During the dissolution of MgO/CeO2 pellets the MgO dissolves completely, while CeO2 (>99%) remains undissolved. This study intends to provide a profound understanding of the chemical performance of magnesia based IMF containing fissile material. The feasibility of the dissolution of magnesia based IMF with nitric acid is discussed.

Truncated Calogero-Sutherland models

NASA Astrophysics Data System (ADS)

Pittman, S. M.; Beau, M.; Olshanii, M.; del Campo, A.

2017-05-01

A one-dimensional quantum many-body system consisting of particles confined in a harmonic potential and subject to finite-range two-body and three-body inverse-square interactions is introduced. The range of the interactions is set by truncation beyond a number of neighbors and can be tuned to interpolate between the Calogero-Sutherland model and a system with nearest and next-nearest neighbors interactions discussed by Jain and Khare. The model also includes the Tonks-Girardeau gas describing impenetrable bosons as well as an extension with truncated interactions. While the ground state wave function takes a truncated Bijl-Jastrow form, collective modes of the system are found in terms of multivariable symmetric polynomials. We numerically compute the density profile, one-body reduced density matrix, and momentum distribution of the ground state as a function of the range r and the interaction strength.

Decoherence and Noise in Spin-based Solid State Quantum Computers. Approximation-Free Numerical Simulations

DTIC Science & Technology

2007-07-21

the spin coherent states P-representation", Conference on Quantum Computations and Many- Body Systems, February 2006, Key West, FL 9. B. N. Harmon...solid-state spin-based qubit systems was the focus of our project. Since decoherence is a complex many- body non-equilibrium process, and its...representation of the density matrix, see Sec. 3 below). This work prompted J. Taylor from the experimental group of C. Marcus and M. Lukin (funded by

Density Control of Multi-Agent Systems with Safety Constraints: A Markov Chain Approach

NASA Astrophysics Data System (ADS)

Demirer, Nazli

The control of systems with autonomous mobile agents has been a point of interest recently, with many applications like surveillance, coverage, searching over an area with probabilistic target locations or exploring an area. In all of these applications, the main goal of the swarm is to distribute itself over an operational space to achieve mission objectives specified by the density of swarm. This research focuses on the problem of controlling the distribution of multi-agent systems considering a hierarchical control structure where the whole swarm coordination is achieved at the high-level and individual vehicle/agent control is managed at the low-level. High-level coordination algorithms uses macroscopic models that describes the collective behavior of the whole swarm and specify the agent motion commands, whose execution will lead to the desired swarm behavior. The low-level control laws execute the motion to follow these commands at the agent level. The main objective of this research is to develop high-level decision control policies and algorithms to achieve physically realizable commanding of the agents by imposing mission constraints on the distribution. We also make some connections with decentralized low-level motion control. This dissertation proposes a Markov chain based method to control the density distribution of the whole system where the implementation can be achieved in a decentralized manner with no communication between agents since establishing communication with large number of agents is highly challenging. The ultimate goal is to guide the overall density distribution of the system to a prescribed steady-state desired distribution while satisfying desired transition and safety constraints. Here, the desired distribution is determined based on the mission requirements, for example in the application of area search, the desired distribution should match closely with the probabilistic target locations. The proposed method is applicable for both systems with a single agent and systems with large number of agents due to the probabilistic nature, where the probability distribution of each agent's state evolves according to a finite-state and discrete-time Markov chain (MC). Hence, designing proper decision control policies requires numerically tractable solution methods for the synthesis of Markov chains. The synthesis problem has the form of a Linear Matrix Inequality Problem (LMI), with LMI formulation of the constraints. To this end, we propose convex necessary and sufficient conditions for safety constraints in Markov chains, which is a novel result in the Markov chain literature. In addition to LMI-based, offline, Markov matrix synthesis method, we also propose a QP-based, online, method to compute a time-varying Markov matrix based on the real-time density feedback. Both problems are convex optimization problems that can be solved in a reliable and tractable way, utilizing existing tools in the literature. A Low Earth Orbit (LEO) swarm simulations are presented to validate the effectiveness of the proposed algorithms. Another problem tackled as a part of this research is the generalization of the density control problem to autonomous mobile agents with two control modes: ON and OFF. Here, each mode consists of a (possibly overlapping) finite set of actions, that is, there exist a set of actions for the ON mode and another set for the OFF mode. We give formulation for a new Markov chain synthesis problem, with additional measurements for the state transitions, where a policy is designed to ensure desired safety and convergence properties for the underlying Markov chain.

Irradiation performance of U-Mo monolithic fuel

DOE PAGES

Meyer, M. K.; Gan, J.; Jue, J. F.; ...

2014-04-01

High-performance research reactors require fuel that operates at high specific power to high fission density, but at relatively low temperatures. Research reactor fuels are designed for efficient heat rejection, and are composed of assemblies of thin-plates clad in aluminum alloy. The development of low-enriched fuels to replace high-enriched fuels for these reactors requires a substantially increased uranium density in the fuel to offset the decrease in enrichment. Very few fuel phases have been identified that have the required combination of very-high uranium density and stable fuel behavior at high burnup. U-Mo alloys represent the best known tradeoff in these properties.more » Testing of aluminum matrix U-Mo aluminum matrix dispersion fuel revealed a pattern of breakaway swelling behavior at intermediate burnup, related to the formation of a molybdenum stabilized high aluminum intermetallic phase that forms during irradiation. In the case of monolithic fuel, this issue was addressed by eliminating, as much as possible, the interfacial area between U-Mo and aluminum. Based on scoping irradiation test data, a fuel plate system composed of solid U-10Mo fuel meat, a zirconium diffusion barrier, and Al6061 cladding was selected for development. Developmental testing of this fuel system indicates that it meets core criteria for fuel qualification, including stable and predictable swelling behavior, mechanical integrity to high burnup, and geometric stability. In addition, the fuel exhibits robust behavior during power-cooling mismatch events under irradiation at high power.« less

IRRADIATION PERFORMANCE OF U-Mo MONOLITHIC FUEL

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

M.K. Meyer; J. Gan; J.-F. Jue

2014-04-01

High-performance research reactors require fuel that operates at high specific power to high fission density, but at relatively low temperatures. Research reactor fuels are designed for efficient heat rejection, and are composed of assemblies of thin-plates clad in aluminum alloy. The development of low-enriched fuels to replace high-enriched fuels for these reactors requires a substantially increased uranium density in the fuel to offset the decrease in enrichment. Very few fuel phases have been identified that have the required combination of very-high uranium density and stable fuel behavior at high burnup. UMo alloys represent the best known tradeoff in these properties.more » Testing of aluminum matrix U-Mo aluminum matrix dispersion fuel revealed a pattern of breakaway swelling behavior at intermediate burnup, related to the formation of a molybdenum stabilized high aluminum intermetallic phase that forms during irradiation. In the case of monolithic fuel, this issue was addressed by eliminating, as much as possible, the interfacial area between U-Mo and aluminum. Based on scoping irradiation test data, a fuel plate system composed of solid U-10Mo fuel meat, a zirconium diffusion barrier, and Al6061 cladding was selected for development. Developmental testing of this fuel system indicates that it meets core criteria for fuel qualification, including stable and predictable swelling behavior, mechanical integrity to high burnup, and geometric stability. In addition, the fuel exhibits robust behavior during power-cooling mismatch events under irradiation at high power.« less

Independent control of matrix adhesiveness and stiffness within a 3D self-assembling peptide hydrogel.

PubMed

Hogrebe, Nathaniel J; Reinhardt, James W; Tram, Nguyen K; Debski, Anna C; Agarwal, Gunjan; Reilly, Matthew A; Gooch, Keith J

2018-04-01

A cell's insoluble microenvironment has increasingly been shown to exert influence on its function. In particular, matrix stiffness and adhesiveness strongly impact behaviors such as cell spreading and differentiation, but materials that allow for independent control of these parameters within a fibrous, stromal-like microenvironment are very limited. In the current work, we devise a self-assembling peptide (SAP) system that facilitates user-friendly control of matrix stiffness and RGD (Arg-Gly-Asp) concentration within a hydrogel possessing a microarchitecture similar to stromal extracellular matrix. In this system, the RGD-modified SAP sequence KFE-RGD and the scrambled sequence KFE-RDG can be directly swapped for one another to change RGD concentration at a given matrix stiffness and total peptide concentration. Stiffness is controlled by altering total peptide concentration, and the unmodified base peptide KFE-8 can be included to further increase this stiffness range due to its higher modulus. With this tunable system, we demonstrate that human mesenchymal stem cell morphology and differentiation are influenced by both gel stiffness and the presence of functional cell binding sites in 3D culture. Specifically, cells 24 hours after encapsulation were only able to spread out in stiffer matrices containing KFE-RGD. Upon addition of soluble adipogenic factors, soft gels facilitated the greatest adipogenesis as determined by the presence of lipid vacuoles and PPARγ-2 expression, while increasing KFE-RGD concentration at a given stiffness had a negative effect on adipogenesis. This three-component hydrogel system thus allows for systematic investigation of matrix stiffness and RGD concentration on cell behavior within a fibrous, three-dimensional matrix. Physical cues from a cell's surrounding environment-such as the density of cell binding sites and the stiffness of the surrounding material-are increasingly being recognized as key regulators of cell function. Currently, most synthetic biomaterials used to independently tune these parameters lack the fibrous structure characteristic of stromal extracellular matrix, which can be important to cells naturally residing within stromal tissues. In this manuscript, we describe a 3D hydrogel encapsulation system that provides user-friendly control over matrix stiffness and binding site concentration within the context of a stromal-like microarchitecture. Binding site concentration and gel stiffness both influenced cell spreading and differentiation, highlighting the utility of this system to study the independent effects of these material properties on cell function. Copyright © 2018 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Entanglement between atomic thermal states and coherent or squeezed photons in a damping cavity

NASA Astrophysics Data System (ADS)

Yadollahi, F.; Safaiee, R.; Golshan, M. M.

2018-02-01

In the present study, the standard Jaynes-Cummings model, in a lossy cavity, is employed to characterize the entanglement between atoms and photons when the former is initially in a thermal state (mixed ensemble) while the latter is described by either coherent or squeezed distributions. The whole system is thus assumed to be in equilibrium with a heat reservoir at a finite temperature T, and the measure of negativity is used to determine the time evolution of atom-photon entanglement. To this end, the master equation for the density matrix, in the secular approximation, is solved and a partial transposition of the result is made. The degree of atom-photon entanglement is then numerically computed, through the negativity, as a function of time and temperature. To justify the behavior of atom-photon entanglement, moreover, we employ the so obtained total density matrix to compute and analyze the time evolution of the initial photonic coherent or squeezed probability distributions and the squeezing parameters. On more practical points, our results demonstrate that as the initial photon mean number increases, the atom-photon entanglement decays at a faster pace for the coherent distribution compared to the squeezed one. Moreover, it is shown that the degree of atom-photon entanglement is much higher and more stable for the squeezed distribution than that for the coherent one. Consequently, we conclude that the time intervals during which the atom-photon entanglement is distillable is longer for the squeezed distribution. It is also illustrated that as the temperature increases the rate of approaching separability is faster for the coherent initial distribution. The novel point of the present report is the calculation of dynamical density matrix (containing all physical information) for the combined system of atom-photon in a lossy cavity, as well as the corresponding negativity, at a finite temperature.

Comparison of collagen matrix treatment impregnated with platelet rich plasma vs bone marrow.

PubMed

Minamimura, Ai; Ichioka, Shigeru; Sano, Hitomi; Sekiya, Naomi

2014-02-01

This study has reported the efficacy of an autologous bone marrow-impregnated collagen matrix experimentally and clinically. Then, it reflected that platelet rich plasma (PRP) was as good a source of growth factors as bone marrow and available in a less invasive procedure. This study aimed to compare the efficacy of a PRP-impregnated collagen matrix with that of a bone marrow-impregnated collagen matrix by quantifying wound size and capillary density using genetically diabetic db/db mice. Bone marrow cells were obtained from femurs of ddy mice. Then, a small amount of collagen matrix was immersed in bone marrow suspension. This is called a bone marrow-impregnated collagen matrix. PRP was obtained from healthy human blood and a small amount of collagen matrix was immersed in PRP. This is called a PRP-impregnated collagen matrix. A bone marrow-impregnated collagen matrix and PRP-impregnated collagen matrix were applied to excisional skin wounds on a genetically healing-impaired mouse (n = 6) and wounds were evaluated 6 days after the procedure. Wounds were divided into two groups: PRP (n = 6), in which a PRP-impregnated collagen matrix was applied; and bone marrow (n = 6), in which collagen immersed in a bone marrow suspension was applied. There was no significant difference between the PRP and bone-marrow groups in the rate of vascular density increase or wound size decrease. The present study suggested that the PRP-impregnated collagen matrix promotes repair processes at least as strongly as the bone marrow-impregnated collagen matrix. Given lower invasiveness, the PRP-impregnated collagen matrix would have advantages in clinical use.

Variational Two-Particle Density Matrix Calculation for the Hubbard Model Below Half Filling Using Spin-Adapted Lifting Conditions

NASA Astrophysics Data System (ADS)

Verstichel, Brecht; van Aggelen, Helen; Poelmans, Ward; Van Neck, Dimitri

2012-05-01

The variational determination of the two-particle density matrix is an interesting, but not yet fully explored technique that allows us to obtain ground-state properties of a quantum many-body system without reference to an N-particle wave function. The one-dimensional fermionic Hubbard model has been studied before with this method, using standard two- and three-index conditions on the density matrix [J. R. Hammond , Phys. Rev. A 73, 062505 (2006)PLRAAN1050-294710.1103/PhysRevA.73.062505], while a more recent study explored so-called subsystem constraints [N. Shenvi , Phys. Rev. Lett. 105, 213003 (2010)PRLTAO0031-900710.1103/PhysRevLett.105.213003]. These studies reported good results even with only standard two-index conditions, but have always been limited to the half-filled lattice. In this Letter, we establish the fact that the two-index approach fails for other fillings. In this case, a subset of three-index conditions is absolutely needed to describe the correct physics in the strong-repulsion limit. We show that applying lifting conditions [J. R. Hammond , Phys. Rev. APLRAAN1050-2947 71, 062503 (2005)10.1103/PhysRevA.71.062503] is the most economical way to achieve this, while still avoiding the computationally much heavier three-index conditions. A further extension to spin-adapted lifting conditions leads to increased accuracy in the intermediate repulsion regime. At the same time, we establish the feasibility of such studies to the more complicated phase diagram in two-dimensional Hubbard models.

Adhesion properties of an elastomer enhanced by the presence of liquid drops in its structure

NASA Astrophysics Data System (ADS)

Giustiniani, Anais; Drenckhan, Wiebke; Poulard, Christophe

Macro-cellular polymers present rich mechanical properties due to the internal structuration of the material, in which discrete cells are tightly packed within a continuous polymeric solid matrix. The size, shape, organisation and volume fraction of these cells have an important influence on the overall material properties. Here, we study a solid emulsion which consist of liquid polyethylene glycol drops in a crosslinked PDMS (polydimethylsiloxane). These present novel rheological and adhesive properties. Results show an important hysteresis of the normal stress in a compression/decompression cycle with a significant force at rupture when this force is close to zero for the bare PDMS. This was reported for 2D systems, and in this work we study the influence of the drop sizes inside the matrix, their density and the viscosity of the liquid on the adhesion energy of the 3D material. The overall motivation of this system is to allow to independently control the elastic and viscous properties of the matrix and the drops respectively, in opposition to the viscoelastic fluids commonly used as adhesives such as PSA and gels.

Effect of process parameters on the density and porosity of laser melted AlSi10Mg/SiC metal matrix composite

NASA Astrophysics Data System (ADS)

Famodimu, Omotoyosi H.; Stanford, Mark; Oduoza, Chike F.; Zhang, Lijuan

2018-06-01

Laser melting of aluminium alloy—AlSi10Mg has increasingly been used to create specialised products in various industrial applications, however, research on utilising laser melting of aluminium matrix composites in replacing specialised parts have been slow on the uptake. This has been attributed to the complexity of the laser melting process, metal/ceramic feedstock for the process and the reaction of the feedstock material to the laser. Thus, an understanding of the process, material microstructure and mechanical properties is important for its adoption as a manufacturing route of aluminium metal matrix composites. The effects of several parameters of the laser melting process on the mechanical blended composite were thus investigated in this research. This included single track formations of the matrix alloy and the composite alloyed with 5% and 10% respectively for their reaction to laser melting and the fabrication of density blocks to investigate the relative density and porosity over different scan speeds. The results from these experiments were utilised in determining a process window in fabricating near-fully dense parts.

Collective neutrino oscillations and neutrino wave packets

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

Akhmedov, Evgeny; Lindner, Manfred; Kopp, Joachim, E-mail: akhmedov@mpi-hd.mpg.de, E-mail: jkopp@uni-mainz.de, E-mail: lindner@mpi-hd.mpg.de

Effects of decoherence by wave packet separation on collective neutrino oscillations in dense neutrino gases are considered. We estimate the length of the wave packets of neutrinos produced in core collapse supernovae and the expected neutrino coherence length, and then proceed to consider the decoherence effects within the density matrix formalism of neutrino flavour transitions. First, we demonstrate that for neutrino oscillations in vacuum the decoherence effects are described by a damping term in the equation of motion of the density matrix of a neutrino as a whole (as contrasted to that of the fixed-momentum components of the neutrino densitymore » matrix). Next, we consider neutrino oscillations in ordinary matter and dense neutrino backgrounds, both in the adiabatic and non-adiabatic regimes. In the latter case we study two specific models of adiabaticity violation—one with short-term and another with extended non-adiabaticity. It is demonstrated that, while in the adiabatic case a damping term is present in the equation of motion of the neutrino density matrix (just like in the vacuum oscillation case), no such term in general appears in the non-adiabatic regime.« less

Effect of chiral symmetry on chaotic scattering from Majorana zero modes.

PubMed

Schomerus, H; Marciani, M; Beenakker, C W J

2015-04-24

In many of the experimental systems that may host Majorana zero modes, a so-called chiral symmetry exists that protects overlapping zero modes from splitting up. This symmetry is operative in a superconducting nanowire that is narrower than the spin-orbit scattering length, and at the Dirac point of a superconductor-topological insulator heterostructure. Here we show that chiral symmetry strongly modifies the dynamical and spectral properties of a chaotic scatterer, even if it binds only a single zero mode. These properties are quantified by the Wigner-Smith time-delay matrix Q=-iℏS^{†}dS/dE, the Hermitian energy derivative of the scattering matrix, related to the density of states by ρ=(2πℏ)^{-1}TrQ. We compute the probability distribution of Q and ρ, dependent on the number ν of Majorana zero modes, in the chiral ensembles of random-matrix theory. Chiral symmetry is essential for a significant ν dependence.

Influence of Binder in Iron Matrix Composites

NASA Astrophysics Data System (ADS)

Shamsuddin, S.; Jamaludin, S. B.; Hussain, Z.; Ahmad, Z. A.

2010-03-01

The ability to use iron and its alloys as the matrix material in composite systems is of great importance because it is the most widely used metallic material with a variety of commercially available steel grades [1]. The aim of this study is to investigate the influence of binder in particulate iron based metal matrix composites. There are four types of binder that were used in this study; Stearic Acid, Gummi Arabisch, Polyvinyl alcohol 15000 MW and Polyvinyl alcohol 22000 MW. Six different weight percentage of each binder was prepared to produce the composite materials using powder metallurgy (P/M) route; consists of dry mixing, uniaxially compacting at 750 MPa and vacuum sintering at 1100° C for two hours. Their characterization included a study of density, porosity, hardness and microstructure. Results indicate that MMC was affected by the binder and stearic acid as a binder produced better properties of the composite.

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

NASA Astrophysics Data System (ADS)

Soirat, Arnaud J. A.

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

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

PubMed

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

2008-08-01

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

Design and implementation of a channel decoder with LDPC code

NASA Astrophysics Data System (ADS)

Hu, Diqing; Wang, Peng; Wang, Jianzong; Li, Tianquan

2008-12-01

Because Toshiba quit the competition, there is only one standard of blue-ray disc: BLU-RAY DISC, which satisfies the demands of high-density video programs. But almost all the patents are gotten by big companies such as Sony, Philips. As a result we must pay much for these patents when our productions use BD. As our own high-density optical disk storage system, Next-Generation Versatile Disc(NVD) which proposes a new data format and error correction code with independent intellectual property rights and high cost performance owns higher coding efficiency than DVD and 12GB which could meet the demands of playing the high-density video programs. In this paper, we develop Low-Density Parity-Check Codes (LDPC): a new channel encoding process and application scheme using Q-matrix based on LDPC encoding has application in NVD's channel decoder. And combined with the embedded system portable feature of SOPC system, we have completed all the decoding modules by FPGA. In the NVD experiment environment, tests are done. Though there are collisions between LDPC and Run-Length-Limited modulation codes (RLL) which are used in optical storage system frequently, the system is provided as a suitable solution. At the same time, it overcomes the defects of the instability and inextensibility, which occurred in the former decoding system of NVD--it was implemented by hardware.

Quantum Chemical Calculations Using Accelerators: Migrating Matrix Operations to the NVIDIA Kepler GPU and the Intel Xeon Phi.

PubMed

Leang, Sarom S; Rendell, Alistair P; Gordon, Mark S

2014-03-11

Increasingly, modern computer systems comprise a multicore general-purpose processor augmented with a number of special purpose devices or accelerators connected via an external interface such as a PCI bus. The NVIDIA Kepler Graphical Processing Unit (GPU) and the Intel Phi are two examples of such accelerators. Accelerators offer peak performances that can be well above those of the host processor. How to exploit this heterogeneous environment for legacy application codes is not, however, straightforward. This paper considers how matrix operations in typical quantum chemical calculations can be migrated to the GPU and Phi systems. Double precision general matrix multiply operations are endemic in electronic structure calculations, especially methods that include electron correlation, such as density functional theory, second order perturbation theory, and coupled cluster theory. The use of approaches that automatically determine whether to use the host or an accelerator, based on problem size, is explored, with computations that are occurring on the accelerator and/or the host. For data-transfers over PCI-e, the GPU provides the best overall performance for data sizes up to 4096 MB with consistent upload and download rates between 5-5.6 GB/s and 5.4-6.3 GB/s, respectively. The GPU outperforms the Phi for both square and nonsquare matrix multiplications.

Contaminant transport in fractured rocks with significant matrix permeability, using natural fracture geometries

NASA Astrophysics Data System (ADS)

Odling, Noelle E.; Roden, Julie E.

1997-09-01

Some results from numerical models of flow and contaminant transport in fractured permeable rocks, where fractures are more conductive than rock matrix, are described. The 2D flow field in the fractured and permeable rock matrix is calculated using a finite difference, 'conductance mesh' method, and the contaminant transport is simulated by particle tracking methods using an advection-biased, random walk technique. The model is applied to simulated and naturally occurring fracture patterns. The simulated pattern is an en echelon array of unconnected fractures, as an example of a common, naturally occurring fracture geometry. Two natural fracture patterns are used: one of unconnected, sub-parallel fractures and one with oblique fracture sets which is well connected. Commonly occurring matrix permeability and fracture aperture values are chosen. The simulations show that the presence of fractures creates complex and heterogeneous flow fields and contaminant distribution in the permeable rock matrix. The modelling results have shown that some effects are non-intuitive and therefore difficult to foresee without the help of a model. With respect to contaminant transport rates and plume heterogeneity, it was found that fracture connectivity (crucial when the matrix is impermeable) can play a secondary role to fracture orientation and density. Connected fracture systems can produce smooth break-through curves of contaminants summed over, for example, a bore-hole length, whereas in detail the contaminant plume is spatially highly heterogeneous. Close to a constant-pressure boundary (e.g. an extraction bore-hole), flow and contaminants can be channelled by fractures. Thus observations at a bore-hole may suggest that contaminants are largely confined to the fracture system, when, in fact, significant contamination resides in the matrix.

Energy Dissipation of Rayleigh Waves due to Absorption Along the Path by the Use of Finite Element Method

DTIC Science & Technology

1979-07-31

3 x 3 t Strain vector a ij,j Space derivative of the stress tensor Fi Force vector per unit volume o Density x CHAPTER III F Total force K Stiffness...matrix 6Vector displacements M Mass matrix B Space operating matrix DO Matrix moduli 2 x 3 DZ Operating matrix in Z direction N Matrix of shape...dissipating medium the deformation of a solid is a function of time, temperature and space . Creep phenomenon is a deformation process in which there is

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.

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

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.

Cholesky-decomposed density MP2 with density fitting: Accurate MP2 and double-hybrid DFT energies for large systems

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

Maurer, Simon A.; Clin, Lucien; Ochsenfeld, Christian, E-mail: christian.ochsenfeld@uni-muenchen.de

2014-06-14

Our recently developed QQR-type integral screening is introduced in our Cholesky-decomposed pseudo-densities Møller-Plesset perturbation theory of second order (CDD-MP2) method. We use the resolution-of-the-identity (RI) approximation in combination with efficient integral transformations employing sparse matrix multiplications. The RI-CDD-MP2 method shows an asymptotic cubic scaling behavior with system size and a small prefactor that results in an early crossover to conventional methods for both small and large basis sets. We also explore the use of local fitting approximations which allow to further reduce the scaling behavior for very large systems. The reliability of our method is demonstrated on test sets formore » interaction and reaction energies of medium sized systems and on a diverse selection from our own benchmark set for total energies of larger systems. Timings on DNA systems show that fast calculations for systems with more than 500 atoms are feasible using a single processor core. Parallelization extends the range of accessible system sizes on one computing node with multiple cores to more than 1000 atoms in a double-zeta basis and more than 500 atoms in a triple-zeta basis.« less

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

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

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

2015-07-14

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

Efficient Algorithms for Estimating the Absorption Spectrum within Linear Response TDDFT

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

Brabec, Jiri; Lin, Lin; Shao, Meiyue

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

Development of 10×10 Matrix-anode MCP-PMT

NASA Astrophysics Data System (ADS)

Yang, Jie; Li, Yongbin; Xu, Pengxiao; Zhao, Wenjin

2018-02-01

10×10 matrix-anode is developed by high-temperature co-fired ceramics (HTCC) technology. Based on the new matrix-anode, a new kind of photon counting imaging detector - 10×10 matrix-anode MCP-PMT is developed, and its performance parameters are tested. HTCC technology is suitable for the MCP-PMT's air impermeability and its baking process. Its response uniformity is better than the metal-ceramic or metal-glass sealing anode, and it is also a promising method to realize a higher density matrix-anode.

Oil-free hyaluronic acid matrix for serial femtosecond crystallography

NASA Astrophysics Data System (ADS)

Sugahara, Michihiro; Song, Changyong; Suzuki, Mamoru; Masuda, Tetsuya; Inoue, Shigeyuki; Nakane, Takanori; Yumoto, Fumiaki; Nango, Eriko; Tanaka, Rie; Tono, Kensuke; Joti, Yasumasa; Kameshima, Takashi; Hatsui, Takaki; Yabashi, Makina; Nureki, Osamu; Numata, Keiji; Iwata, So

2016-04-01

The grease matrix was originally introduced as a microcrystal-carrier for serial femtosecond crystallography and has been expanded to applications for various types of proteins, including membrane proteins. However, the grease-based matrix has limited application for oil-sensitive proteins. Here we introduce a grease-free, water-based hyaluronic acid matrix. Applications for proteinase K and lysozyme proteins were able to produce electron density maps at 2.3-Å resolution.

Unconventional field induced phases in a quantum magnet formed by free radical tetramers

NASA Astrophysics Data System (ADS)

Saúl, Andrés; Gauthier, Nicolas; Askari, Reza Moosavi; Côté, Michel; Maris, Thierry; Reber, Christian; Lannes, Anthony; Luneau, Dominique; Nicklas, Michael; Law, Joseph M.; Green, Elizabeth Lauren; Wosnitza, Jochen; Bianchi, Andrea Daniele; Feiguin, Adrian

2018-02-01

We report experimental and theoretical studies on the magnetic and thermodynamic properties of NIT-2Py, a free radical based organic magnet. From magnetization and specific-heat measurements we establish the temperature versus magnetic field phase diagram which includes two Bose-Einstein condensates (BEC) and an infrequent half-magnetization plateau. Calculations based on density functional theory demonstrate that magnetically this system can be mapped to a quasi-two-dimensional structure of weakly coupled tetramers. Density matrix renormalization group calculations show the unusual characteristics of the BECs where the spins forming the low-field condensate are different than those participating in the high-field one.

Application of relativistic mean field and effective field theory densities to scattering observables for Ca isotopes

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

Bhuyan, M.; School of Physics, Sambalpur University, Jyotivihar, Burla 768 019; Panda, R. N.

In the framework of relativistic mean field (RMF) theory, we have calculated the density distribution of protons and neutrons for {sup 40,42,44,48}Ca with NL3 and G2 parameter sets. The microscopic proton-nucleus optical potentials for p+{sup 40,42,44,48}Ca systems are evaluated from the Dirac nucleon-nucleon scattering amplitude and the density of the target nucleus using relativistic-Love-Franey and McNeil-Ray-Wallace parametrizations. We have estimated the scattering observables, such as the elastic differential scattering cross section, analyzing power and the spin observables with the relativistic impulse approximation (RIA). The results have been compared with the experimental data for a few selective cases and we findmore » that the use of density as well as the scattering matrix parametrizations are crucial for the theoretical prediction.« less

Accurate Semilocal Density Functional for Condensed-Matter Physics and Quantum Chemistry.

PubMed

Tao, Jianmin; Mo, Yuxiang

2016-08-12

Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional exchange hole presents a great challenge, due to the delocalization of the hole. Making use of the property that the hole can be made localized under a general coordinate transformation, here we derive an exchange hole from the density matrix expansion, while the correlation part is obtained by imposing the low-density limit constraint. From the hole, a semilocal exchange-correlation functional is calculated. Our comprehensive test shows that this functional can achieve remarkable accuracy for diverse properties of molecules, solids, and solid surfaces, substantially improving upon the nonempirical functionals proposed in recent years. Accurate semilocal functionals based on their associated holes are physically appealing and practically useful for developing nonlocal functionals.

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

2012-02-02

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.

Raney Distributions and Random Matrix Theory

NASA Astrophysics Data System (ADS)

Forrester, Peter J.; Liu, Dang-Zheng

2015-03-01

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

The nanostructure of porous cobalt coatings deposited by magnetron sputtering in helium atmosphere.

PubMed

Lacroix, B; Godinho, V; Fernández, A

2018-05-01

In this work, (scanning) transmission electron microscopy has been used to study the nanostructure of porous cobalt coatings obtained by magnetron sputtering using helium as process gas. This nanostructure consists of closed pores of different nanometric size (about 4-20 nm) that are distributed all over a nanocrystalline Co matrix and filled with the deposition gas. Spatially resolved electron energy-loss spectroscopy analysis was applied to measure and map, with high lateral resolution, the relevant physical properties (density, pressure and He-K edge shift) of helium trapped inside these individual nanopores, in order to provide new insights about the growth mechanism involved in such systems. In particular, a coefficient of proportionality, C = 0.039 eV nm 3 , between the blue shift of the He K-edge and the He density has been found. In addition, very high He densities (10-100 at./nm 3 ) and pressures in the gigapascal range (0.05-5.0 GPa) have been measured. The linear dependence of these parameters as a function of the inverse radii obeying to the Laplace-Young law for most of the pores suggests that their formation during the coating's growth takes place in regime of elastic deformation of the Co matrix. Copyright © 2018 Elsevier Ltd. All rights reserved.

Polypropylene/Polyaniline Nanofiber/Reduced Graphene Oxide Nanocomposite with Enhanced Electrical, Dielectric, and Ferroelectric Properties for a High Energy Density Capacitor.

PubMed

Cho, Sunghun; Kim, Minkyu; Lee, Jun Seop; Jang, Jyongsik

2015-10-14

This work demonstrates a ternary nanocomposite system, composed of polypropylene (PP), redoped PANI (r-PANI) nanofibers, and reduced graphene oxides (RGOs), for use in a high energy density capacitor. r-PANI nanofibers were fabricated by the combination methods of chemical oxidation polymerization and secondary doping processes, resulting in higher conductivity (σ≈156 S cm(-1)) than that of the primarily doped PANI nanofibers (σ≈16 S cm(-1)). RGO sheets with high electron mobility and thermal stability can enhance the conductivity of r-PANI/RGO (σ≈220 S cm(-1)) and thermal stability of PP matrix. These findings could be extended to combine the advantages of r-PANI nanofibers and RGO sheets for developing an efficient means of preparing PP/r-PANI/RGO nanocomposite. When the r-PANI/RGO cofillers (10 vol %) were added to PP matrix, the resulting PP/r-PANI/RGO nanocomposite exhibited high dielectric constant (ε'≈51.8) with small dielectric loss (ε″≈9.3×10(-3)). Furthermore, the PP/r-PANI/RGO nanocomposite was used for an energy-harvesting device, which demonstrated high energy density (Ue≈12.6 J cm(-3)) and breakdown strength (E≈5.86×10(3) kV cm(-1)).

Direct evaluation of boson dynamics via finite-temperature time-dependent variation with multiple Davydov states.

PubMed

Fujihashi, Yuta; Wang, Lu; Zhao, Yang

2017-12-21

Recent advances in quantum optics allow for exploration of boson dynamics in dissipative many-body systems. However, the traditional descriptions of quantum dissipation using reduced density matrices are unable to capture explicit information of bath dynamics. In this work, efficient evaluation of boson dynamics is demonstrated by combining the multiple Davydov Ansatz with finite-temperature time-dependent variation, going beyond what state-of-the-art density matrix approaches are capable to offer for coupled electron-boson systems. To this end, applications are made to excitation energy transfer in photosynthetic systems, singlet fission in organic thin films, and circuit quantum electrodynamics in superconducting devices. Thanks to the multiple Davydov Ansatz, our analysis of boson dynamics leads to clear revelation of boson modes strongly coupled to electronic states, as well as in-depth description of polaron creation and destruction in the presence of thermal fluctuations.

Time-dependent density functional theory for open systems with a positivity-preserving decomposition scheme for environment spectral functions

NASA Astrophysics Data System (ADS)

Wang, RuLin; Zheng, Xiao; Kwok, YanHo; Xie, Hang; Chen, GuanHua; Yam, ChiYung

2015-04-01

Understanding electronic dynamics on material surfaces is fundamentally important for applications including nanoelectronics, inhomogeneous catalysis, and photovoltaics. Practical approaches based on time-dependent density functional theory for open systems have been developed to characterize the dissipative dynamics of electrons in bulk materials. The accuracy and reliability of such approaches depend critically on how the electronic structure and memory effects of surrounding material environment are accounted for. In this work, we develop a novel squared-Lorentzian decomposition scheme, which preserves the positive semi-definiteness of the environment spectral matrix. The resulting electronic dynamics is guaranteed to be both accurate and convergent even in the long-time limit. The long-time stability of electronic dynamics simulation is thus greatly improved within the current decomposition scheme. The validity and usefulness of our new approach are exemplified via two prototypical model systems: quasi-one-dimensional atomic chains and two-dimensional bilayer graphene.

A Parameter-Free Semilocal Exchange Energy Functional for Two-Dimensional Quantum Systems.

PubMed

Patra, Abhilash; Jana, Subrata; Samal, Prasanjit

2018-04-05

The method of constructing semilocal density functional for exchange in two dimensions using one of the premier approaches, i.e., density matrix expansion, is revisited, and an accurate functional is constructed. The form of the functional is quite simple and includes no adjustable semiempirical parameters. In it, the kinetic energy dependent momentum is used to compensate nonlocal effects of the system. The functional is then examined by considering the very well-known semiconductor quantum dot systems. And despite its very simple form, the results obtained for quantum dots containing a higher number of electrons agrees pretty well with that of the standard exact exchange theory. Some of the desired properties relevant for the two-dimensional exchange functional and the lower bound associated with it are also discussed. It is observed that the above parameter-free semilocal exchange functional satisfies most of the discussed conditions.

Two-leg ladder systems with dipole–dipole Fermion interactions

NASA Astrophysics Data System (ADS)

Mosadeq, Hamid; Asgari, Reza

2018-05-01

The ground-state phase diagram of a two-leg fermionic dipolar ladder with inter-site interactions is studied using density matrix renormalization group (DMRG) techniques. We use a state-of-the-art implementation of the DMRG algorithm and finite size scaling to simulate large system sizes with high accuracy. We also consider two different model systems and explore stable phases in half and quarter filling factors. We find that in the half filling, the charge and spin gaps emerge in a finite value of the dipole–dipole and on-site interactions. In the quarter filling case, s-wave superconducting state, charge density wave, homogenous insulating and phase separation phases occur depend on the interaction values. Moreover, in the dipole–dipole interaction, the D-Mott phase emerges when the hopping terms along the chain and rung are the same, whereas, this phase has been only proposed for the anisotropic Hubbard model. In the half filling case, on the other hand, there is either charge-density wave or charged Mott order phase depends on the orientation of the dipole moments of the particles with respect to the ladder geometry.

Hierarchical spatial segregation of two Mediterranean vole species: the role of patch-network structure and matrix composition.

PubMed

Pita, Ricardo; Lambin, Xavier; Mira, António; Beja, Pedro

2016-09-01

According to ecological theory, the coexistence of competitors in patchy environments may be facilitated by hierarchical spatial segregation along axes of environmental variation, but empirical evidence is limited. Cabrera and water voles show a metapopulation-like structure in Mediterranean farmland, where they are known to segregate along space, habitat, and time axes within habitat patches. Here, we assess whether segregation also occurs among and within landscapes, and how this is influenced by patch-network and matrix composition. We surveyed 75 landscapes, each covering 78 ha, where we mapped all habitat patches potentially suitable for Cabrera and water voles, and the area effectively occupied by each species (extent of occupancy). The relatively large water vole tended to be the sole occupant of landscapes with high habitat amount but relatively low patch density (i.e., with a few large patches), and with a predominantly agricultural matrix, whereas landscapes with high patch density (i.e., many small patches) and low agricultural cover, tended to be occupied exclusively by the small Cabrera vole. The two species tended to co-occur in landscapes with intermediate patch-network and matrix characteristics, though their extents of occurrence were negatively correlated after controlling for environmental effects. In combination with our previous studies on the Cabrera-water vole system, these findings illustrated empirically the occurrence of hierarchical spatial segregation, ranging from within-patches to among-landscapes. Overall, our study suggests that recognizing the hierarchical nature of spatial segregation patterns and their major environmental drivers should enhance our understanding of species coexistence in patchy environments.

Dynamical Epidemic Suppression Using Stochastic Prediction and Control

DTIC Science & Technology

2004-10-28

initial probability density function (PDF), p: D C R2 -- R, is defined by the stochastic Frobenius - Perron For deterministic systems, normal methods of...induced chaos. To analyze the qualitative change, we apply the technique of the stochastic Frobenius - Perron operator [L. Billings et al., Phys. Rev. Lett...transition matrix describing the probability of transport from one region of phase space to another, which approximates the stochastic Frobenius - Perron

Majorana edge States in atomic wires coupled by pair hopping.

PubMed

Kraus, Christina V; Dalmonte, Marcello; Baranov, Mikhail A; Läuchli, Andreas M; Zoller, P

2013-10-25

We present evidence for Majorana edge states in a number conserving theory describing a system of spinless fermions on two wires that are coupled by pair hopping. Our analysis is based on a combination of a qualitative low energy approach and numerical techniques using the density matrix renormalization group. In addition, we discuss an experimental realization of pair-hopping interactions in cold atom gases confined in optical lattices.

Bioreactor-based bone tissue engineering: The influence of dynamic flow on osteoblast phenotypic expression and matrix mineralization

PubMed Central

Yu, Xiaojun; Botchwey, Edward A.; Levine, Elliot M.; Pollack, Solomon R.; Laurencin, Cato T.

2004-01-01

An important issue in tissue engineering concerns the possibility of limited tissue ingrowth in tissue-engineered constructs because of insufficient nutrient transport. We report a dynamic flow culture system using high-aspect-ratio vessel rotating bioreactors and 3D scaffolds for culturing rat calvarial osteoblast cells. 3D scaffolds were designed by mixing lighter-than-water (density, <1g/ml) and heavier-than-water (density, >1g/ml) microspheres of 85:15 poly(lactide-co-glycolide). We quantified the rate of 3D flow through the scaffolds by using a particle-tracking system, and the results suggest that motion trajectories and, therefore, the flow velocity around and through scaffolds in rotating bioreactors can be manipulated by varying the ratio of heavier-than-water to lighter-than-water microspheres. When rat primary calvarial cells were cultured on the scaffolds in bioreactors for 7 days, the 3D dynamic flow environment affected bone cell distribution and enhanced cell phenotypic expression and mineralized matrix synthesis within tissue-engineered constructs compared with static conditions. These studies provide a foundation for exploring the effects of dynamic flow on osteoblast function and provide important insight into the design and optimization of 3D scaffolds suitable in bioreactors for in vitro tissue engineering of bone. PMID:15277663

Structural Polymer-Based Carbon Nanotube Composite Fibers: Understanding the Processing–Structure–Performance Relationship

PubMed Central

Song, Kenan; Zhang, Yiying; Meng, Jiangsha; Green, Emily C.; Tajaddod, Navid; Li, Heng; Minus, Marilyn L.

2013-01-01

Among the many potential applications of carbon nanotubes (CNT), its usage to strengthen polymers has been paid considerable attention due to the exceptional stiffness, excellent strength, and the low density of CNT. This has provided numerous opportunities for the invention of new material systems for applications requiring high strength and high modulus. Precise control over processing factors, including preserving intact CNT structure, uniform dispersion of CNT within the polymer matrix, effective filler–matrix interfacial interactions, and alignment/orientation of polymer chains/CNT, contribute to the composite fibers’ superior properties. For this reason, fabrication methods play an important role in determining the composite fibers’ microstructure and ultimate mechanical behavior. The current state-of-the-art polymer/CNT high-performance composite fibers, especially in regards to processing–structure–performance, are reviewed in this contribution. Future needs for material by design approaches for processing these nano-composite systems are also discussed. PMID:28809290

Properties of quantum systems via diagonalization of transition amplitudes. II. Systematic improvements of short-time propagation

NASA Astrophysics Data System (ADS)

Vidanović, Ivana; Bogojević, Aleksandar; Balaž, Antun; Belić, Aleksandar

2009-12-01

In this paper, building on a previous analysis [I. Vidanović, A. Bogojević, and A. Belić, preceding paper, Phys. Rev. E 80, 066705 (2009)] of exact diagonalization of the space-discretized evolution operator for the study of properties of nonrelativistic quantum systems, we present a substantial improvement to this method. We apply recently introduced effective action approach for obtaining short-time expansion of the propagator up to very high orders to calculate matrix elements of space-discretized evolution operator. This improves by many orders of magnitude previously used approximations for discretized matrix elements and allows us to numerically obtain large numbers of accurate energy eigenvalues and eigenstates using numerical diagonalization. We illustrate this approach on several one- and two-dimensional models. The quality of numerically calculated higher-order eigenstates is assessed by comparison with semiclassical cumulative density of states.

Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions.

PubMed

Veis, Libor; Antalík, Andrej; Brabec, Jiří; Neese, Frank; Legeza, Örs; Pittner, Jiří

2016-10-03

In the past decade, the quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as the method of choice for calculations of strongly correlated molecular systems. Despite its favorable scaling, it is in practice not suitable for computations of dynamic correlation. We present a novel method for accurate "post-DMRG" treatment of dynamic correlation based on the tailored coupled cluster (CC) theory in which the DMRG method is responsible for the proper description of nondynamic correlation, whereas dynamic correlation is incorporated through the framework of the CC theory. We illustrate the potential of this method on prominent multireference systems, in particular, N 2 and Cr 2 molecules and also oxo-Mn(Salen), for which we have performed the first post-DMRG computations in order to shed light on the energy ordering of the lowest spin states.

A model for cell migration in non-isotropic fibrin networks with an application to pancreatic tumor islets.

PubMed

Chen, Jiao; Weihs, Daphne; Vermolen, Fred J

2018-04-01

Cell migration, known as an orchestrated movement of cells, is crucially important for wound healing, tumor growth, immune response as well as other biomedical processes. This paper presents a cell-based model to describe cell migration in non-isotropic fibrin networks around pancreatic tumor islets. This migration is determined by the mechanical strain energy density as well as cytokines-driven chemotaxis. Cell displacement is modeled by solving a large system of ordinary stochastic differential equations where the stochastic parts result from random walk. The stochastic differential equations are solved by the use of the classical Euler-Maruyama method. In this paper, the influence of anisotropic stromal extracellular matrix in pancreatic tumor islets on T-lymphocytes migration in different immune systems is investigated. As a result, tumor peripheral stromal extracellular matrix impedes the immune response of T-lymphocytes through changing direction of their migration.

Molybdenum-base cermet fuel development

NASA Astrophysics Data System (ADS)

Pilger, James P.; Gurwell, William E.; Moss, Ronald W.; White, George D.; Seifert, David A.

Development of a multimegawatt (MMW) space nuclear power system requires identification and resolution of several technical feasibility issues before selecting one or more promising system concepts. Demonstration of reactor fuel fabrication technology is required for cermet-fueled reactor concepts. The MMW reactor fuel development activity at Pacific Northwest Laboratory (PNL) is focused on producing a molybdenum-matrix uranium-nitride (UN) fueled cermte. This cermet is to have a high matrix density (greater than or equal to 95 percent) for high strength and high thermal conductance coupled with a high particle (UN) porosity (approximately 25 percent) for retention of released fission gas at high burnup. Fabrication process development involves the use of porous TiN microspheres as surrogate fuel material until porous Un microspheres become available. Process development was conducted in the areas of microsphere synthesis, particle sealing/coating, and high-energy-rate forming (HERF) and the vacuum hot press consolidation techniques. This paper summarizes the status of these activities.

Magnesium Matrix Composite Foams-Density, Mechanical Properties, and Applications

DTIC Science & Technology

2012-07-24

to syntactic foam densities in the range 1–1.5 g/cc, which directly compete with polymer matrix composites. Their inherently high modulus, ductility ...nomenclature of these alloys A, Z, and C refer to aluminum, zinc and copper, respectively. The two letters are followed by two numbers, which correspond to...respectively [27]. Usually, the increased strength of Mg alloys due to the addition of Al or Cu comes at the expense of ductility . Addition of Zn along

The tissue-type plasminogen activator–plasminogen activator inhibitor 1 complex promotes neurovascular injury in brain trauma: evidence from mice and humans

PubMed Central

Sashindranath, Maithili; Sales, Eunice; Daglas, Maria; Freeman, Roxann; Samson, Andre L.; Cops, Elisa J.; Beckham, Simone; Galle, Adam; McLean, Catriona; Morganti-Kossmann, Cristina; Rosenfeld, Jeffrey V.; Madani, Rime; Vassalli, Jean-Dominique; Su, Enming J.; Lawrence, Daniel A.

2012-01-01

The neurovascular unit provides a dynamic interface between the circulation and central nervous system. Disruption of neurovascular integrity occurs in numerous brain pathologies including neurotrauma and ischaemic stroke. Tissue plasminogen activator is a serine protease that converts plasminogen to plasmin, a protease that dissolves blood clots. Besides its role in fibrinolysis, tissue plasminogen activator is abundantly expressed in the brain where it mediates extracellular proteolysis. However, proteolytically active tissue plasminogen activator also promotes neurovascular disruption after ischaemic stroke; the molecular mechanisms of this process are still unclear. Tissue plasminogen activator is naturally inhibited by serine protease inhibitors (serpins): plasminogen activator inhibitor-1, neuroserpin or protease nexin-1 that results in the formation of serpin:protease complexes. Proteases and serpin:protease complexes are cleared through high-affinity binding to low-density lipoprotein receptors, but their binding to these receptors can also transmit extracellular signals across the plasma membrane. The matrix metalloproteinases are the second major proteolytic system in the mammalian brain, and like tissue plasminogen activators are pivotal to neurological function but can also degrade structures of the neurovascular unit after injury. Herein, we show that tissue plasminogen activator potentiates neurovascular damage in a dose-dependent manner in a mouse model of neurotrauma. Surprisingly, inhibition of activity following administration of plasminogen activator inhibitor-1 significantly increased cerebrovascular permeability. This led to our finding that formation of complexes between tissue plasminogen activator and plasminogen activator inhibitor-1 in the brain parenchyma facilitates post-traumatic cerebrovascular damage. We demonstrate that following trauma, the complex binds to low-density lipoprotein receptors, triggering the induction of matrix metalloproteinase-3. Accordingly, pharmacological inhibition of matrix metalloproteinase-3 attenuates neurovascular permeability and improves neurological function in injured mice. Our results are clinically relevant, because concentrations of tissue plasminogen activator: plasminogen activator inhibitor-1 complex and matrix metalloproteinase-3 are significantly elevated in cerebrospinal fluid of trauma patients and correlate with neurological outcome. In a separate study, we found that matrix metalloproteinase-3 and albumin, a marker of cerebrovascular damage, were significantly increased in brain tissue of patients with neurotrauma. Perturbation of neurovascular homeostasis causing oedema, inflammation and cell death is an important cause of acute and long-term neurological dysfunction after trauma. A role for the tissue plasminogen activator–matrix metalloproteinase axis in promoting neurovascular disruption after neurotrauma has not been described thus far. Targeting tissue plasminogen activator: plasminogen activator inhibitor-1 complex signalling or downstream matrix metalloproteinase-3 induction may provide viable therapeutic strategies to reduce cerebrovascular permeability after neurotrauma. PMID:22822039

High density, uniformly distributed W/UO2 for use in Nuclear Thermal Propulsion

NASA Astrophysics Data System (ADS)

Tucker, Dennis S.; Barnes, Marvin W.; Hone, Lance; Cook, Steven

2017-04-01

An inexpensive, quick method has been developed to obtain uniform distributions of UO2 particles in a tungsten matrix utilizing 0.5 wt percent low density polyethylene. Powders were sintered in a Spark Plasma Sintering (SPS) furnace at 1600 °C, 1700 °C, 1750 °C, 1800 °C and 1850 °C using a modified sintering profile. This resulted in a uniform distribution of UO2 particles in a tungsten matrix with high densities, reaching 99.46% of theoretical for the sample sintered at 1850 °C. The powder process is described and the results of this study are given below.

Flux pinning by precipitates in the Bi-Sr-Ca-Cu-O system

DOEpatents

Shi, Donglu

1992-01-01

A fundamental pinning mechanism has been identified in the Bi-Sr-Ca-Cu-O system. The pinning strength has been greatly increased by the introduction of calcium- and copper-rich precipitates into the sample matrix. The calcium and copper are supersaturated in the system by complete melting, and the fine calcium and copper particles precipitated during subsequent crystallization anneal to obtain the superconducting phases. The intragrain critical current density has been increased from the order of 10.sup.5 A/cm.sup.2 to 10.sup.7 A/cm.sup.2 at 5 T.

Driven-dissipative quantum Monte Carlo method for open quantum systems

NASA Astrophysics Data System (ADS)

Nagy, Alexandra; Savona, Vincenzo

2018-05-01

We develop a real-time full configuration-interaction quantum Monte Carlo approach to model driven-dissipative open quantum systems with Markovian system-bath coupling. The method enables stochastic sampling of the Liouville-von Neumann time evolution of the density matrix thanks to a massively parallel algorithm, thus providing estimates of observables on the nonequilibrium steady state. We present the underlying theory and introduce an initiator technique and importance sampling to reduce the statistical error. Finally, we demonstrate the efficiency of our approach by applying it to the driven-dissipative two-dimensional X Y Z spin-1/2 model on a lattice.

Modeling quorum sensing trade-offs between bacterial cell density and system extension from open boundaries

NASA Astrophysics Data System (ADS)

Marenda, Mattia; Zanardo, Marina; Trovato, Antonio; Seno, Flavio; Squartini, Andrea

2016-12-01

Bacterial communities undergo collective behavioural switches upon producing and sensing diffusible signal molecules; a mechanism referred to as Quorum Sensing (QS). Exemplarily, biofilm organic matrices are built concertedly by bacteria in several environments. QS scope in bacterial ecology has been debated for over 20 years. Different perspectives counterpose the role of density reporter for populations to that of local environment diffusivity probe for individual cells. Here we devise a model system where tubes of different heights contain matrix-embedded producers and sensors. These tubes allow non-limiting signal diffusion from one open end, thereby showing that population spatial extension away from an open boundary can be a main critical factor in QS. Experimental data, successfully recapitulated by a comprehensive mathematical model, demonstrate how tube height can overtake the role of producer density in triggering sensor activation. The biotic degradation of the signal is found to play a major role and to be species-specific and entirely feedback-independent.

Modeling quorum sensing trade-offs between bacterial cell density and system extension from open boundaries.

PubMed

Marenda, Mattia; Zanardo, Marina; Trovato, Antonio; Seno, Flavio; Squartini, Andrea

2016-12-14

Bacterial communities undergo collective behavioural switches upon producing and sensing diffusible signal molecules; a mechanism referred to as Quorum Sensing (QS). Exemplarily, biofilm organic matrices are built concertedly by bacteria in several environments. QS scope in bacterial ecology has been debated for over 20 years. Different perspectives counterpose the role of density reporter for populations to that of local environment diffusivity probe for individual cells. Here we devise a model system where tubes of different heights contain matrix-embedded producers and sensors. These tubes allow non-limiting signal diffusion from one open end, thereby showing that population spatial extension away from an open boundary can be a main critical factor in QS. Experimental data, successfully recapitulated by a comprehensive mathematical model, demonstrate how tube height can overtake the role of producer density in triggering sensor activation. The biotic degradation of the signal is found to play a major role and to be species-specific and entirely feedback-independent.

Influence of different crosslinking treatments on the physical properties of collagen membranes.

PubMed

Charulatha, V; Rajaram, A

2003-02-01

The physical properties of collagen-based biomaterials are profoundly influenced by the method and extent of crosslinking. In this study, the influence of various crosslinking treatments on the physical properties of reconstituted collagen membranes was assessed. Five crosslinking agents viz., GTA, DMS, DTBP, a combination of DMS and GTA and acyl azide method were used to stabilize collagen matrices. Crosslinking density, swelling ratio, thermo-mechanical properties, stress-strain characteristics and resistance to collagenase digestion were determined to evaluate the physical properties of crosslinked matrices. GTA treatment induced the maximum number of crosslinks (13) while DMS treatment induced the minimum (7). Of the two diimidoesters (DMS and DTBP), DTBP was a more effective crosslinking agent due to the presence of disulphide bonds in the DTBP crosslinks. T(s) for DTBP and DMS crosslinked collagen were 80 degrees C and 70 degrees C, and their HIT values were 5.4 and 2.85MN/m(2), respectively. Low concentration of GTA (0.01%) increased the crosslinking density of an already crosslinked matrix (DMS treated matrix) from 7 to 12. Lowest fracture energy was observed for the acyl azide treated matrix (0.61MJ/m(3)) while the highest was observed for the GTA treated matrix (1.97MJ/m(3)). The tensile strength of GTA treated matrix was maximum (12.4MPa) and that of acyl azide treated matrix was minimum (7.2MPa). GTA, DTBP and acyl azide treated matrices were equally resistant to collagenase degradation with approximately 6% solubilization after 5h while the DMS treated was least stable with 52.4% solubilization after the same time period. The spatial orientation of amino acid side chain residues on collagen plays an important role in determining the crosslinking density and consequent physical properties of the collagen matrix.

Practical auxiliary basis implementation of Rung 3.5 functionals

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

Janesko, Benjamin G., E-mail: b.janesko@tcu.edu; Scalmani, Giovanni; Frisch, Michael J.

2014-07-21

Approximate exchange-correlation functionals for Kohn-Sham density functional theory often benefit from incorporating exact exchange. Exact exchange is constructed from the noninteracting reference system's nonlocal one-particle density matrix γ(r{sup -vector},r{sup -vector}′). Rung 3.5 functionals attempt to balance the strengths and limitations of exact exchange using a new ingredient, a projection of γ(r{sup -vector},r{sup -vector} ′) onto a semilocal model density matrix γ{sub SL}(ρ(r{sup -vector}),∇ρ(r{sup -vector}),r{sup -vector}−r{sup -vector} ′). γ{sub SL} depends on the electron density ρ(r{sup -vector}) at reference point r{sup -vector}, and is closely related to semilocal model exchange holes. We present a practical implementation of Rung 3.5 functionals, expandingmore » the r{sup -vector}−r{sup -vector} ′ dependence of γ{sub SL} in an auxiliary basis set. Energies and energy derivatives are obtained from 3D numerical integration as in standard semilocal functionals. We also present numerical tests of a range of properties, including molecular thermochemistry and kinetics, geometries and vibrational frequencies, and bandgaps and excitation energies. Rung 3.5 functionals typically provide accuracy intermediate between semilocal and hybrid approximations. Nonlocal potential contributions from γ{sub SL} yield interesting successes and failures for band structures and excitation energies. The results enable and motivate continued exploration of Rung 3.5 functional forms.« less

High Temperature Polymeric Materials for Space Transportation Propulsion Applications

NASA Technical Reports Server (NTRS)

Meador, Michael A.; Campbell, Sandi G.; Chuang, Kathy C.; Scheimann, Daniel A.; Mintz, Eric; Hylton, Donald; Veazie, David; Criss, James; Kollmansberg, Ron; Tsotsis, Tom

2003-01-01

High temperature polymer matrix composites are attractive materials for space transporation propulsion systems because of their low density and high specific strength. However, the relatively poor stability and processability of these materials can render them unsuitable for many of these applications. New polymeric materials have been developed under the Propulsion Research and Technology Program through the use of novel resin chemistry and nanotechnology. These new materials can significantly enhance the durability and weight and improve the processability and affordability of propulsion components for advanced space transportation systems.

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 〈A〉ψ(t) = 〈 ψ | A(t) | ψ 〉 . This includes quantum quenches. The generalization to (non-)thermal mixed state dynamics 〈A〉ρ(t) =Tr [ ρA(t) ] induced by an initial density matrix ρ is straightforward. In the context of linear response (ground state or finite temperature T > 0) correlation functions, one can extend the simulation time by a factor of two by 'exploiting time translation invariance', which is efficiently implementable within MPS DMRG. We present a simple analytic argument for why a recently-introduced disentangler succeeds in reducing the effort of time-dependent simulations at T > 0. Finally, we advocate the python programming language as an elegant option for beginners to set up a DMRG code.

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

NASA Astrophysics Data System (ADS)

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

2018-06-01

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

Calibrations for charged particle tracking and measurements of w photoproduction with the GlueX detector

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

Staib, Michael

The GlueX experiment is a new experimental facility at Jefferson Lab in Newport News, VA. The experiment aims to map out the spectrum of hybrid mesons in the light quark sector. Measurements of the spin-density matrix elements in omega photoproduction are performed with a linear polarized photon beam on an unpolarized proton target, and presented in bins of Mandelstam t for beam energies of 8.4-9.0 GeV. The spin-density matrix elements are exclusively measured through two decays of the omega meson: omega -> pi^+ pi^- pi^0 and omega ->pi^0 gamma. A description of the experimental apparatus is presented. Several methods usedmore » in the calibration of the charged particle tracking system are described. These measurements greatly improve the world statistics in this energy range. These are the first results measured through the omega ->pi^0 gamma decay at this energy. Results are generally consistent with a theoretical model based on diffractive production with Pomeron and pseudoscalar exchange in the t-channel.« less

Matrix isolation infrared spectroscopic studies and density functional theory calculations of the MNN, (MN)2 (M = Y and La), and Y3NN molecules.

PubMed

Teng, Yun-Lei; Xu, Qiang

2008-04-24

The reactions of yttrium and lanthanum with dinitrogen were reinvestigated. Laser-ablated yttrium and lanthanum atoms were co-deposited at 4 K with dinitrogen in excess argon, and the low-temperature reactions of Y and La with N2 in solid argon were studied using infrared spectroscopy. The reaction products YNN, (YN)2, LaNN, and (LaN)2 were formed in the present experiments and characterized on the basis of 14N/15N isotopic shifts, mixed isotope splitting patterns, stepwise annealing, change of reagent concentration and laser energy, and comparison with theoretical predictions. Some assignments were made based on a previous report. Density functional theory calculations were performed on these systems to identify possible reaction products. The agreement between experimental and calculated vibrational frequencies, relative absorption intensities, and isotopic shifts of the MNN and (MN)2 (M = Y and La) molecules supports the identification of these molecules from the matrix infrared spectra. Plausible reaction mechanisms were proposed for the formation of these molecules along with tentative identification of the Y3NN molecule.

Long-term culture of rat hippocampal neurons at low density in serum-free medium: combination of the sandwich culture technique with the three-dimensional nanofibrous hydrogel PuraMatrix.

PubMed

Kaneko, Ai; Sankai, Yoshiyuki

2014-01-01

The primary culture of neuronal cells plays an important role in neuroscience. There has long been a need for methods enabling the long-term culture of primary neurons at low density, in defined serum-free medium. However, the lower the cell density, the more difficult it is to maintain the cells in culture. Therefore, we aimed to develop a method for long-term culture of neurons at low density, in serum-free medium, without the need for a glial feeder layer. Here, we describe the work leading to our determination of a protocol for long-term (>2 months) primary culture of rat hippocampal neurons in serum-free medium at the low density of 3×10(4) cells/mL (8.9×10(3) cells/cm2) without a glial feeder layer. Neurons were cultured on a three-dimensional nanofibrous hydrogel, PuraMatrix, and sandwiched under a coverslip to reproduce the in vivo environment, including the three-dimensional extracellular matrix, low-oxygen conditions, and exposure to concentrated paracrine factors. We examined the effects of varying PuraMatrix concentrations, the timing and presence or absence of a coverslip, the timing of neuronal isolation from embryos, cell density at plating, medium components, and changing the medium or not on parameters such as developmental pattern, cell viability, neuronal ratio, and neurite length. Using our method of combining the sandwich culture technique with PuraMatrix in Neurobasal medium/B27/L-glutamine for primary neuron culture, we achieved longer neurites (≥3,000 µm), greater cell viability (≥30%) for 2 months, and uniform culture across the wells. We also achieved an average neuronal ratio of 97%, showing a nearly pure culture of neurons without astrocytes. Our method is considerably better than techniques for the primary culture of neurons, and eliminates the need for a glial feeder layer. It also exhibits continued support for axonal elongation and synaptic activity for long periods (>6 weeks).

Fragmentation and matrix contrast favor understory plants through negative cascading effects on a strong competitor palm.

PubMed

Hernández-Ruedas, Manuel A; Arroyo-Rodríguez, Víctor; Morante-Filho, José Carlos; Meave, Jorge A; Martínez-Ramos, Miguel

2018-05-04

Understanding the patterns and processes driving biodiversity maintenance in fragmented tropical forests is urgently needed for conservation planning, especially in species-rich forest reserves. Of particular concern are the effects that habitat modifications at the landscape scale may have on forest regeneration and ecosystem functioning: a topic that has received limited attention. Here, we assessed the effects of landscape structure (i.e., forest cover, open area matrices, forest fragmentation, and mean inter-patch isolation distance) on understory plant assemblages in the Los Tuxtlas Biosphere Reserve, Mexico. Previous studies suggest that the demographic burst of the strong competitor palm Astrocaryum mexicanum in the core area of this reserve limits plant recruitment and imperils biodiversity conservation within this protected area. Yet, the local and landscape predictors of this palm, and its impact on tree recruitment at a regional scale are unknown. Thus, we used structural equation modeling to assess the direct and cascading effects of landscape structure on stem and species density in the understory of 20 forest sites distributed across this biodiversity hotspot. Indirect paths included the effect of landscape structure on tree basal area (a proxy of local disturbance), and the effects of these variables on A. mexicanum. Density of A. mexicanum mainly increased with decreasing both fragmentation and open areas in the matrix (matrix contrast, hereafter), and such an increase in palm density negatively affected stem and species density in the understory. The negative direct effect of matrix contrast on stem density was overridden by the indirect positive effects (i.e., through negative cascading effects on A. mexicanum), resulting in a weak effect of matrix contrast on stem density. These findings suggest that dispersal limitation and negative edge effects in more fragmented landscapes dominated by open areas prevent the proliferation of this palm species, enhancing the diversity and abundance of understory trees. This "positive" news adds to an increasing line of evidence suggesting that fragmentation may have some positive effects on biodiversity, in this case by preventing the proliferation of species that can jeopardize biodiversity conservation within tropical reserves. © 2018 by the Ecological Society of America.

Transport features of nano-hydroxylapatite (n-HA) embedded silicone rubber (SR) systems: influence of SR/n-HA interaction, degree of reinforcement and morphology.

PubMed

M, Bindu; G, Unnikrishnan

2017-09-27

We report the transport characteristics of silicone rubber/nano-hydroxylapatite (SR/n-HA) systems at room temperature with reference to the effects of n-HA loading, morphology and penetrant nature, using toluene, xylene, ethyl acetate and butyl acetate in the liquid phase and methanol, ethanol, 1-propanol, 2-propanol and butanol in the vapour phase as probe molecules. The interaction between the n-HA particles and SR matrix has been confirmed by FTIR analysis. As the n-HA content in the SR matrix increased, the penetrant uptake has been found to decrease. The observations have been correlated with the density and void content of the systems. Scanning electron microscopy images have been found to be complementary to the observed transport features. The reinforcement effect of n-HA particles on the SR matrix has been verified by Kraus equation. Molecular mass between the cross links has been observed to decrease with an increase in n-HA loading. The results have been compared with affine, phantom network, parallel, series and Maxwell models. The transport data have been complemented by observations on biological fluid uptake with urea, d-glucose, KI, saline water, phosphate buffer and artificial urine as the media.

Microstructure and Mechanical Behaviors of Titanium Matrix Composites Containing In Situ Whiskers Synthesized via Plasma Activated Sintering.

PubMed

Sun, Yi; Zhang, Jian; Luo, Guoqiang; Shen, Qiang; Zhang, Lianmeng

2018-04-02

In this paper, titanium matrix composites with in situ TiB whiskers were synthesized by the plasma activated sintering technique; crystalline boron and amorphous boron were used as reactants for in situ reactions, respectively. The influence of the sintering process and the crystallography type of boron on the microstructure and mechanical properties of composites were studied and compared. The densities were evaluated using Archimedes' principle. The microstructure and mechanical properties were characterized by SEM, XRD, EBSD, TEM, a universal testing machine, and a Vickers hardness tester. The prepared composite material showed a high density and excellent comprehensive performance under the PAS condition of 20 MPa at 1000 °C for 3 min. Amorphous boron had a higher reaction efficiency than crystalline boron, and it completely reacted with the titanium matrix to generate TiB whiskers, while there was still a certain amount of residual crystalline boron combining well with the titanium matrix at 1100 °C. The composite samples with a relative density of 98.33%, Vickers hardness of 389.75 HV, compression yield strength of up to 1190 MPa, and an ultimate compressive strength of up to 1710 MPa were obtained. Compared with the matrix material, the compressive strength of TC4 titanium alloy containing crystalline boron and amorphous boron was increased by 7.64% and 15.50%, respectively.

Microstructure and Mechanical Behaviors of Titanium Matrix Composites Containing In Situ Whiskers Synthesized via Plasma Activated Sintering

PubMed Central

Luo, Guoqiang; Shen, Qiang; Zhang, Lianmeng

2018-01-01

In this paper, titanium matrix composites with in situ TiB whiskers were synthesized by the plasma activated sintering technique; crystalline boron and amorphous boron were used as reactants for in situ reactions, respectively. The influence of the sintering process and the crystallography type of boron on the microstructure and mechanical properties of composites were studied and compared. The densities were evaluated using Archimedes’ principle. The microstructure and mechanical properties were characterized by SEM, XRD, EBSD, TEM, a universal testing machine, and a Vickers hardness tester. The prepared composite material showed a high density and excellent comprehensive performance under the PAS condition of 20 MPa at 1000 °C for 3 min. Amorphous boron had a higher reaction efficiency than crystalline boron, and it completely reacted with the titanium matrix to generate TiB whiskers, while there was still a certain amount of residual crystalline boron combining well with the titanium matrix at 1100 °C. The composite samples with a relative density of 98.33%, Vickers hardness of 389.75 HV, compression yield strength of up to 1190 MPa, and an ultimate compressive strength of up to 1710 MPa were obtained. Compared with the matrix material, the compressive strength of TC4 titanium alloy containing crystalline boron and amorphous boron was increased by 7.64% and 15.50%, respectively. PMID:29614842

Regional variations in the density and arrangement of elastic fibres in the anulus fibrosus of the human lumbar disc

PubMed Central

Smith, Lachlan J; Fazzalari, Nicola L

2006-01-01

Elastic fibres are critical components of the extracellular matrix in dynamic biological structures that undergo extension and recoil. Their presence has been demonstrated in the anulus fibrosus of the human lumbar intervertebral disc; however, a detailed regional analysis of their density and arrangement has not been undertaken, limiting our understanding of their structural and functional roles. In this investigation we have quantitatively described regional variations in elastic fibre density in the anulus fibrosus of the human L3–L4 intervertebral disc using histochemistry and light microscopy. Additionally, a multiplanar comparison of patterns of elastic fibre distribution in the intralamellar and interlamellar zones was undertaken. Novel imaging techniques were developed to facilitate the visualization of elastic fibres otherwise masked by dense surrounding matrix. Elastic fibre density was found to be significantly higher in the lamellae of the posterolateral region of the anulus than the anterolateral, and significantly higher in the outer regions than the inner, suggesting that elastic fibre density in each region of the anulus is commensurate with the magnitude of the tensile deformations experienced in bending and torsion. Elastic fibre arrangments in intralamellar and interlamellar zones were shown to be architecturally distinct, suggesting that they perform multiple functional roles within the anulus matrix structural hierarchy. PMID:16928204

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

Smallwood, D.O.

In a previous paper Smallwood and Paez (1991) showed how to generate realizations of partially coherent stationary normal time histories with a specified cross-spectral density matrix. This procedure is generalized for the case of multiple inputs with a specified cross-spectral density function and a specified marginal probability density function (pdf) for each of the inputs. The specified pdfs are not required to be Gaussian. A zero memory nonlinear (ZMNL) function is developed for each input to transform a Gaussian or normal time history into a time history with a specified non-Gaussian distribution. The transformation functions have the property that amore » transformed time history will have nearly the same auto spectral density as the original time history. A vector of Gaussian time histories are then generated with the specified cross-spectral density matrix. These waveforms are then transformed into the required time history realizations using the ZMNL function.« less

Two-dimensional enzyme diffusion in laterally confined DNA monolayers.

PubMed

Castronovo, Matteo; Lucesoli, Agnese; Parisse, Pietro; Kurnikova, Anastasia; Malhotra, Aseem; Grassi, Mario; Grassi, Gabriele; Scaggiante, Bruna; Casalis, Loredana; Scoles, Giacinto

2011-01-01

Addressing the effects of confinement and crowding on biomolecular function may provide insight into molecular mechanisms within living organisms, and may promote the development of novel biotechnology tools. Here, using molecular manipulation methods, we investigate restriction enzyme reactions with double-stranded (ds)DNA oligomers confined in relatively large (and flat) brushy matrices of monolayer patches of controlled, variable density. We show that enzymes from the contacting solution cannot access the dsDNAs from the top-matrix interface, and instead enter at the matrix sides to diffuse two-dimensionally in the gap between top- and bottom-matrix interfaces. This is achieved by limiting lateral access with a barrier made of high-density molecules that arrest enzyme diffusion. We put forward, as a possible explanation, a simple and general model that relates these data to the steric hindrance in the matrix, and we briefly discuss the implications and applications of this strikingly new phenomenon.

Microfabricated bulk wave acoustic bandgap device

DOEpatents

Olsson, Roy H.; El-Kady, Ihab F.; McCormick, Frederick; Fleming, James G.; Fleming, Carol

2010-06-08

A microfabricated bulk wave acoustic bandgap device comprises a periodic two-dimensional array of scatterers embedded within the matrix material membrane, wherein the scatterer material has a density and/or elastic constant that is different than the matrix material and wherein the periodicity of the array causes destructive interference of the acoustic wave within an acoustic bandgap. The membrane can be suspended above a substrate by an air or vacuum gap to provide acoustic isolation from the substrate. The device can be fabricated using microelectromechanical systems (MEMS) technologies. Such microfabricated bulk wave phononic bandgap devices are useful for acoustic isolation in the ultrasonic, VHF, or UHF regime (i.e., frequencies of order 1 MHz to 10 GHz and higher, and lattice constants of order 100 .mu.m or less).

Microfabricated bulk wave acoustic bandgap device

DOEpatents

Olsson, Roy H.; El-Kady, Ihab F.; McCormick, Frederick; Fleming, James G.; Fleming, legal representative, Carol

2010-11-23

A microfabricated bulk wave acoustic bandgap device comprises a periodic two-dimensional array of scatterers embedded within the matrix material membrane, wherein the scatterer material has a density and/or elastic constant that is different than the matrix material and wherein the periodicity of the array causes destructive interference of the acoustic wave within an acoustic bandgap. The membrane can be suspended above a substrate by an air or vacuum gap to provide acoustic isolation from the substrate. The device can be fabricated using microelectromechanical systems (MEMS) technologies. Such microfabricated bulk wave phononic bandgap devices are useful for acoustic isolation in the ultrasonic, VHF, or UHF regime (i.e., frequencies of order 1 MHz to 10 GHz and higher, and lattice constants of order 100 .mu.m or less).

Dynamical mean-field theory, density-matrix embedding theory, and rotationally invariant slave bosons: A unified perspective

NASA Astrophysics Data System (ADS)

Ayral, Thomas; Lee, Tsung-Han; Kotliar, Gabriel

2017-12-01

We present a unified perspective on dynamical mean-field theory (DMFT), density-matrix embedding theory (DMET), and rotationally invariant slave bosons (RISB). We show that DMET can be regarded as a simplification of the RISB method where the quasiparticle weight is set to unity. This relation makes it easy to transpose extensions of a given method to another: For instance, a temperature-dependent version of RISB can be used to derive a temperature-dependent free-energy formula for DMET.

The Feynman-Vernon Influence Functional Approach in QED

NASA Astrophysics Data System (ADS)

Biryukov, Alexander; Shleenkov, Mark

2016-10-01

In the path integral approach we describe evolution of interacting electromagnetic and fermionic fields by the use of density matrix formalism. The equation for density matrix and transitions probability for fermionic field is obtained as average of electromagnetic field influence functional. We obtain a formula for electromagnetic field influence functional calculating for its various initial and final state. We derive electromagnetic field influence functional when its initial and final states are vacuum. We present Lagrangian for relativistic fermionic field under influence of electromagnetic field vacuum.

Feasibility Study to Evaluate Candidate Materials of Nanofilled Block Copolymers for Use in Ultra High Density Pulsed Power Capacitors

DTIC Science & Technology

2015-10-26

grafting block copolymer (BCP) to nanoparticles (BCP-g-NPs) to chemically match the corona of NPs with BCP matrix has resulted in a highly dispersed BCP...strategy of grafting BCP to nanoparticles in order to chemically match the corona of nanoparticles with BCP matrix has resulted in a highly dispersed...fast energy storage and discharge capabilities. However, the energy storage density of these capacitors is limited by the dielectric properties of

Density-matrix-based algorithm for solving eigenvalue problems

NASA Astrophysics Data System (ADS)

Polizzi, Eric

2009-03-01

A fast and stable numerical algorithm for solving the symmetric eigenvalue problem is presented. The technique deviates fundamentally from the traditional Krylov subspace iteration based techniques (Arnoldi and Lanczos algorithms) or other Davidson-Jacobi techniques and takes its inspiration from the contour integration and density-matrix representation in quantum mechanics. It will be shown that this algorithm—named FEAST—exhibits high efficiency, robustness, accuracy, and scalability on parallel architectures. Examples from electronic structure calculations of carbon nanotubes are presented, and numerical performances and capabilities are discussed.

Density matrix Monte Carlo modeling of quantum cascade lasers

NASA Astrophysics Data System (ADS)

Jirauschek, Christian

2017-10-01

By including elements of the density matrix formalism, the semiclassical ensemble Monte Carlo method for carrier transport is extended to incorporate incoherent tunneling, known to play an important role in quantum cascade lasers (QCLs). In particular, this effect dominates electron transport across thick injection barriers, which are frequently used in terahertz QCL designs. A self-consistent model for quantum mechanical dephasing is implemented, eliminating the need for empirical simulation parameters. Our modeling approach is validated against available experimental data for different types of terahertz QCL designs.

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

PubMed

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

2011-02-01

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

Osteoblast Differentiation and Bone Matrix Formation In Vivo and In Vitro.

PubMed

Blair, Harry C; Larrouture, Quitterie C; Li, Yanan; Lin, Hang; Beer-Stoltz, Donna; Liu, Li; Tuan, Rocky S; Robinson, Lisa J; Schlesinger, Paul H; Nelson, Deborah J

2017-06-01

We review the characteristics of osteoblast differentiation and bone matrix synthesis. Bone in air breathing vertebrates is a specialized tissue that developmentally replaces simpler solid tissues, usually cartilage. Bone is a living organ bounded by a layer of osteoblasts that, because of transport and compartmentalization requirements, produce bone matrix exclusively as an organized tight epithelium. With matrix growth, osteoblasts are reorganized and incorporated into the matrix as living cells, osteocytes, which communicate with each other and surface epithelium by cell processes within canaliculi in the matrix. The osteoblasts secrete the organic matrix, which are dense collagen layers that alternate parallel and orthogonal to the axis of stress loading. Into this matrix is deposited extremely dense hydroxyapatite-based mineral driven by both active and passive transport and pH control. As the matrix matures, hydroxyapatite microcrystals are organized into a sophisticated composite in the collagen layer by nucleation in the protein lattice. Recent studies on differentiating osteoblast precursors revealed a sophisticated proton export network driving mineralization, a gene expression program organized with the compartmentalization of the osteoblast epithelium that produces the mature bone matrix composite, despite varying serum calcium and phosphate. Key issues not well defined include how new osteoblasts are incorporated in the epithelial layer, replacing those incorporated in the accumulating matrix. Development of bone in vitro is the subject of numerous projects using various matrices and mesenchymal stem cell-derived preparations in bioreactors. These preparations reflect the structure of bone to variable extents, and include cells at many different stages of differentiation. Major challenges are production of bone matrix approaching the in vivo density and support for trabecular bone formation. In vitro differentiation is limited by the organization and density of osteoblasts and by endogenous and exogenous inhibitors.

Osteoblast Differentiation and Bone Matrix Formation In Vivo and In Vitro

PubMed Central

Larrouture, Quitterie C.; Li, Yanan; Lin, Hang; Beer-Stoltz, Donna; Liu, Li; Tuan, Rocky S.; Robinson, Lisa J.; Schlesinger, Paul H.; Nelson, Deborah J.

2017-01-01

We review the characteristics of osteoblast differentiation and bone matrix synthesis. Bone in air breathing vertebrates is a specialized tissue that developmentally replaces simpler solid tissues, usually cartilage. Bone is a living organ bounded by a layer of osteoblasts that, because of transport and compartmentalization requirements, produce bone matrix exclusively as an organized tight epithelium. With matrix growth, osteoblasts are reorganized and incorporated into the matrix as living cells, osteocytes, which communicate with each other and surface epithelium by cell processes within canaliculi in the matrix. The osteoblasts secrete the organic matrix, which are dense collagen layers that alternate parallel and orthogonal to the axis of stress loading. Into this matrix is deposited extremely dense hydroxyapatite-based mineral driven by both active and passive transport and pH control. As the matrix matures, hydroxyapatite microcrystals are organized into a sophisticated composite in the collagen layer by nucleation in the protein lattice. Recent studies on differentiating osteoblast precursors revealed a sophisticated proton export network driving mineralization, a gene expression program organized with the compartmentalization of the osteoblast epithelium that produces the mature bone matrix composite, despite varying serum calcium and phosphate. Key issues not well defined include how new osteoblasts are incorporated in the epithelial layer, replacing those incorporated in the accumulating matrix. Development of bone in vitro is the subject of numerous projects using various matrices and mesenchymal stem cell-derived preparations in bioreactors. These preparations reflect the structure of bone to variable extents, and include cells at many different stages of differentiation. Major challenges are production of bone matrix approaching the in vivo density and support for trabecular bone formation. In vitro differentiation is limited by the organization and density of osteoblasts and by endogenous and exogenous inhibitors. PMID:27846781

Restricted Closed Shell Hartree Fock Roothaan Matrix Method Applied to Helium Atom Using Mathematica

ERIC Educational Resources Information Center

Acosta, César R.; Tapia, J. Alejandro; Cab, César

2014-01-01

Slater type orbitals were used to construct the overlap and the Hamiltonian core matrices; we also found the values of the bi-electron repulsion integrals. The Hartree Fock Roothaan approximation process starts with setting an initial guess value for the elements of the density matrix; with these matrices we constructed the initial Fock matrix.…

Quantum Dynamics in Biological Systems

NASA Astrophysics Data System (ADS)

Shim, Sangwoo

In the first part of this dissertation, recent efforts to understand quantum mechanical effects in biological systems are discussed. Especially, long-lived quantum coherences observed during the electronic energy transfer process in the Fenna-Matthews-Olson complex at physiological condition are studied extensively using theories of open quantum systems. In addition to the usual master equation based approaches, the effect of the protein structure is investigated in atomistic detail through the combined application of quantum chemistry and molecular dynamics simulations. To evaluate the thermalized reduced density matrix, a path-integral Monte Carlo method with a novel importance sampling approach is developed for excitons coupled to an arbitrary phonon bath at a finite temperature. In the second part of the thesis, simulations of molecular systems and applications to vibrational spectra are discussed. First, the quantum dynamics of a molecule is simulated by combining semiclassical initial value representation and density funcitonal theory with analytic derivatives. A computationally-tractable approximation to the sum-of-states formalism of Raman spectra is subsequently discussed.

How measurement reversal could erroneously suggest the capability to discriminate the preparation basis of a quantum ensemble

NASA Astrophysics Data System (ADS)

Goyal, Sandeep K.; Singh, Rajeev; Ghosh, Sibasish

2016-01-01

Mixed states of a quantum system, represented by density operators, can be decomposed as a statistical mixture of pure states in a number of ways where each decomposition can be viewed as a different preparation recipe. However the fact that the density matrix contains full information about the ensemble makes it impossible to estimate the preparation basis for the quantum system. Here we present a measurement scheme to (seemingly) improve the performance of unsharp measurements. We argue that in some situations this scheme is capable of providing statistics from a single copy of the quantum system, thus making it possible to perform state tomography from a single copy. One of the by-products of the scheme is a way to distinguish between different preparation methods used to prepare the state of the quantum system. However, our numerical simulations disagree with our intuitive predictions. We show that a counterintuitive property of a biased classical random walk is responsible for the proposed mechanism not working.

Variational path integral molecular dynamics and hybrid Monte Carlo algorithms using a fourth order propagator with applications to molecular systems

NASA Astrophysics Data System (ADS)

Kamibayashi, Yuki; Miura, Shinichi

2016-08-01

In the present study, variational path integral molecular dynamics and associated hybrid Monte Carlo (HMC) methods have been developed on the basis of a fourth order approximation of a density operator. To reveal various parameter dependence of physical quantities, we analytically solve one dimensional harmonic oscillators by the variational path integral; as a byproduct, we obtain the analytical expression of the discretized density matrix using the fourth order approximation for the oscillators. Then, we apply our methods to realistic systems like a water molecule and a para-hydrogen cluster. In the HMC, we adopt two level description to avoid the time consuming Hessian evaluation. For the systems examined in this paper, the HMC method is found to be about three times more efficient than the molecular dynamics method if appropriate HMC parameters are adopted; the advantage of the HMC method is suggested to be more evident for systems described by many body interaction.

Growth of Matrix Cracks During Intermediate Temperature Stress Rupture of a SiC/SiC Composite in Air

NASA Technical Reports Server (NTRS)

Morscher, Gregory N.

2000-01-01

The crack density of woven Hi-Nicalon(sup TM) (Nippon Carbon, Japan) fiber, BN interphase, melt-infiltrated SiC matrix composites was determined for specimens subjected to tensile stress rupture at 815 C. A significant amount of matrix cracking occurs due to the growth of fiber-bridged microcracks even at stresses below the run-out condition. This increased cracking corresponded to time dependent strain accumulation and acoustic emission activity during the constant load test. However, the portion of the rupture specimens subjected to cooler temperatures (< 600 C than the hot section had significantly lower crack densities compared to the hotter regions. From the acoustic emission and time dependent strain data it can be inferred that most of the matrix crack growth occurred within the first few hours of the tensile rupture experiment. The crack growth was attributed to an interphase recession mechanism that is enhanced by the presence of a thin carbon layer between the fiber and the matrix as a result of the composite fabrication process. One important consequence of matrix crack growth at the lower stresses is poor retained strength at room temperature for specimens that did not fail.

Modeling the Elastic Modulus of 2D Woven CVI SiC Composites

NASA Technical Reports Server (NTRS)

Morscher, Gregory N.

2006-01-01

The use of fiber, interphase, CVI SiC minicomposites as structural elements for 2D-woven SiC fiber reinforced chemically vapor infiltrated (CVI) SiC matrix composites is demonstrated to be a viable approach to model the elastic modulus of these composite systems when tensile loaded in an orthogonal direction. The 0deg (loading direction) and 90deg (perpendicular to loading direction) oriented minicomposites as well as the open porosity and excess SiC associated with CVI SiC composites were all modeled as parallel elements using simple Rule of Mixtures techniques. Excellent agreement for a variety of 2D woven Hi-Nicalon(TradeMark) fiber-reinforced and Sylramic-iBN reinforced CVI SiC matrix composites that differed in numbers of plies, constituent content, thickness, density, and number of woven tows in either direction (i.e, balanced weaves versus unbalanced weaves) was achieved. It was found that elastic modulus was not only dependent on constituent content, but also the degree to which 90deg minicomposites carried load. This depended on the degree of interaction between 90deg and 0deg minicomposites which was quantified to some extent by composite density. The relationships developed here for elastic modulus only necessitated the knowledge of the fractional contents of fiber, interphase and CVI SiC as well as the tow size and shape. It was concluded that such relationships are fairly robust for orthogonally loaded 2D woven CVI SiC composite system and can be implemented by ceramic matrix composite component modelers and designers for modeling the local stiffness in simple or complex parts fabricated with variable constituent contents.

Breast Cancer Tissue Bioreactor for Direct Interrogation and Observation of Response to Antitumor Therapies

DTIC Science & Technology

2011-07-01

into the bioreactor . Cell lines were cultured in low density 3D matrigel conditions. Mammoshere formation is dependent upon a number of...epithelial cell culture systems grown under 3D cell culture conditions that allow for mammosphere or glandular mammary acinar development. Drug...assessed whether lowering the dose would still be affective as a extracellular matrix inhibitor. For 3D cell cultures , mammospheres were allowed to

Strongly correlated fermions after a quantum quench.

PubMed

Manmana, S R; Wessel, S; Noack, R M; Muramatsu, A

2007-05-25

Using the adaptive time-dependent density-matrix renormalization group method, we study the time evolution of strongly correlated spinless fermions on a one-dimensional lattice after a sudden change of the interaction strength. For certain parameter values, two different initial states (e.g., metallic and insulating) lead to observables which become indistinguishable after relaxation. We find that the resulting quasistationary state is nonthermal. This result holds for both integrable and nonintegrable variants of the system.

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

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

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

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 [Fe{submore » 2}S{sub 2}(SCH{sub 3}){sub 4}]{sup 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.« less

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

High-performance sub-terahertz transmission imaging system for food inspection

PubMed Central

Ok, Gyeongsik; Park, Kisang; Chun, Hyang Sook; Chang, Hyun-Joo; Lee, Nari; Choi, Sung-Wook

2015-01-01

Unlike X-ray systems, a terahertz imaging system can distinguish low-density materials in a food matrix. For applying this technique to food inspection, imaging resolution and acquisition speed ought to be simultaneously enhanced. Therefore, we have developed the first continuous-wave sub-terahertz transmission imaging system with a polygonal mirror. Using an f-theta lens and a polygonal mirror, beam scanning is performed over a range of 150 mm. For obtaining transmission images, the line-beam is incorporated with sample translation. The imaging system demonstrates that a pattern with 2.83 mm line-width at 210 GHz can be identified with a scanning speed of 80 mm/s. PMID:26137392

Pulsed field gradients in simulations of one- and two-dimensional NMR spectra.

PubMed

Meresi, G H; Cuperlovic, M; Palke, W E; Gerig, J T

1999-03-01

A method for the inclusion of the effects of z-axis pulsed field gradients in computer simulations of an arbitrary pulsed NMR experiment with spin (1/2) nuclei is described. Recognizing that the phase acquired by a coherence following the application of a z-axis pulsed field gradient bears a fixed relation to its order and the spatial position of the spins in the sample tube, the sample is regarded as a collection of volume elements, each phase-encoded by a characteristic, spatially dependent precession frequency. The evolution of the sample's density matrix is thus obtained by computing the evolution of the density matrix for each volume element. Following the last gradient pulse, these density matrices are combined to form a composite density matrix which evolves through the rest of the experiment to yield the observable signal. This approach is implemented in a program which includes capabilities for rigorous inclusion of spin relaxation by dipole-dipole, chemical shift anisotropy, and random field mechanisms, plus the effects of arbitrary RF fields. Mathematical procedures for accelerating these calculations are described. The approach is illustrated by simulations of representative one- and two-dimensional NMR experiments. Copyright 1999 Academic Press.

Defined Essential 8™ Medium and Vitronectin Efficiently Support Scalable Xeno-Free Expansion of Human Induced Pluripotent Stem Cells in Stirred Microcarrier Culture Systems

PubMed Central

Badenes, Sara M.; Fernandes, Tiago G.; Cordeiro, Cláudia S. M.; Boucher, Shayne; Kuninger, David; Vemuri, Mohan C.; Diogo, Maria Margarida; Cabral, Joaquim M. S.

2016-01-01

Human induced pluripotent stem (hiPS) cell culture using Essential 8™ xeno-free medium and the defined xeno-free matrix vitronectin was successfully implemented under adherent conditions. This matrix was able to support hiPS cell expansion either in coated plates or on polystyrene-coated microcarriers, while maintaining hiPS cell functionality and pluripotency. Importantly, scale-up of the microcarrier-based system was accomplished using a 50 mL spinner flask, under dynamic conditions. A three-level factorial design experiment was performed to identify optimal conditions in terms of a) initial cell density b) agitation speed, and c) to maximize cell yield in spinner flask cultures. A maximum cell yield of 3.5 is achieved by inoculating 55,000 cells/cm2 of microcarrier surface area and using 44 rpm, which generates a cell density of 1.4x106 cells/mL after 10 days of culture. After dynamic culture, hiPS cells maintained their typical morphology upon re-plating, exhibited pluripotency-associated marker expression as well as tri-lineage differentiation capability, which was verified by inducing their spontaneous differentiation through embryoid body formation, and subsequent downstream differentiation to specific lineages such as neural and cardiac fates was successfully accomplished. In conclusion, a scalable, robust and cost-effective xeno-free culture system was successfully developed and implemented for the scale-up production of hiPS cells. PMID:26999816

Human skin based triboelectric nanogenerators for harvesting biomechanical energy and as self-powered active tactile sensor system.

PubMed

Yang, Ya; Zhang, Hulin; Lin, Zong-Hong; Zhou, Yu Sheng; Jing, Qingshen; Su, Yuanjie; Yang, Jin; Chen, Jun; Hu, Chenguo; Wang, Zhong Lin

2013-10-22

We report human skin based triboelectric nanogenerators (TENG) that can either harvest biomechanical energy or be utilized as a self-powered tactile sensor system for touch pad technology. We constructed a TENG utilizing the contact/separation between an area of human skin and a polydimethylsiloxane (PDMS) film with a surface of micropyramid structures, which was attached to an ITO electrode that was grounded across a loading resistor. The fabricated TENG delivers an open-circuit voltage up to -1000 V, a short-circuit current density of 8 mA/m(2), and a power density of 500 mW/m(2) on a load of 100 MΩ, which can be used to directly drive tens of green light-emitting diodes. The working mechanism of the TENG is based on the charge transfer between the ITO electrode and ground via modulating the separation distance between the tribo-charged skin patch and PDMS film. Furthermore, the TENG has been used in designing an independently addressed matrix for tracking the location and pressure of human touch. The fabricated matrix has demonstrated its self-powered and high-resolution tactile sensing capabilities by recording the output voltage signals as a mapping figure, where the detection sensitivity of the pressure is about 0.29 ± 0.02 V/kPa and each pixel can have a size of 3 mm × 3 mm. The TENGs may have potential applications in human-machine interfacing, micro/nano-electromechanical systems, and touch pad technology.

Geometric multiaxial representation of N -qubit mixed symmetric separable states

NASA Astrophysics Data System (ADS)

SP, Suma; Sirsi, Swarnamala; Hegde, Subramanya; Bharath, Karthik

2017-08-01

The study of N -qubit mixed symmetric separable states is a longstanding challenging problem as no unique separability criterion exists. In this regard, we take up the N -qubit mixed symmetric separable states for a detailed study as these states are of experimental importance and offer an elegant mathematical analysis since the dimension of the Hilbert space is reduced from 2N to N +1 . Since there exists a one-to-one correspondence between the spin-j system and an N -qubit symmetric state, we employ Fano statistical tensor parameters for the parametrization of the spin-density matrix. Further, we use a geometric multiaxial representation (MAR) of the density matrix to characterize the mixed symmetric separable states. Since the separability problem is NP-hard, we choose to study it in the continuum limit where mixed symmetric separable states are characterized by the P -distribution function λ (θ ,ϕ ) . We show that the N -qubit mixed symmetric separable states can be visualized as a uniaxial system if the distribution function is independent of θ and ϕ . We further choose a distribution function to be the most general positive function on a sphere and observe that the statistical tensor parameters characterizing the N -qubit symmetric system are the expansion coefficients of the distribution function. As an example for the discrete case, we investigate the MAR of a uniformly weighted two-qubit mixed symmetric separable state. We also observe that there exists a correspondence between the separability and classicality of states.

Molecular properties of excited electronic state: Formalism, implementation, and applications of analytical second energy derivatives within the framework of the time-dependent density functional theory/molecular mechanics

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

Zeng, Qiao; Liang, WanZhen, E-mail: liangwz@xmu.edu.cn; Liu, Jie

2014-05-14

This work extends our previous works [J. Liu and W. Z. Liang, J. Chem. Phys. 135, 014113 (2011); J. Liu and W. Z. Liang, J. Chem. Phys. 135, 184111 (2011)] on analytical excited-state energy Hessian within the framework of time-dependent density functional theory (TDDFT) to couple with molecular mechanics (MM). The formalism, implementation, and applications of analytical first and second energy derivatives of TDDFT/MM excited state with respect to the nuclear and electric perturbations are presented. Their performances are demonstrated by the calculations of adiabatic excitation energies, and excited-state geometries, harmonic vibrational frequencies, and infrared intensities for a number ofmore » benchmark systems. The consistent results with the full quantum mechanical method and other hybrid theoretical methods indicate the reliability of the current numerical implementation of developed algorithms. The computational accuracy and efficiency of the current analytical approach are also checked and the computational efficient strategies are suggested to speed up the calculations of complex systems with many MM degrees of freedom. Finally, we apply the current analytical approach in TDDFT/MM to a realistic system, a red fluorescent protein chromophore together with part of its nearby protein matrix. The calculated results indicate that the rearrangement of the hydrogen bond interactions between the chromophore and the protein matrix is responsible for the large Stokes shift.« less

A Hybrid Cellular Automaton Model of Clonal Evolution in Cancer: The Emergence of the Glycolytic Phenotype

PubMed Central

Gerlee, P.; Anderson, A.R.A.

2009-01-01

We present a cellular automaton model of clonal evolution in cancer aimed at investigating the emergence of the glycolytic phenotype. In the model each cell is equipped with a micro-environment response network that determines the behaviour or phenotype of the cell based on the local environment. The response network is modelled using a feed-forward neural network, which is subject to mutations when the cells divide. This implies that cells might react differently to the environment and when space and nutrients are limited only the fittest cells will survive. With this model we have investigated the impact of the environment on the growth dynamics of the tumour. In particular we have analysed the influence of the tissue oxygen concentration and extra-cellular matrix density on the dynamics of the model. We found that the environment influences both the growth and evolutionary dynamics of the tumour. For low oxygen concentration we observe tumours with a fingered morphology, while increasing the matrix density gives rise to more compact tumours with wider fingers. The distribution of phenotypes in the tumour is also affected, and we observe that the glycolytic phenotype is most likely to emerge in a poorly oxygenated tissue with a high matrix density. Our results suggest that it is the combined effect of the oxygen concentration and matrix density that creates an environment where the glycolytic phenotype has a growth advantage and consequently is most likely to appear. PMID:18068192

The Dielectric Permittivity of Crystals in the Reduced Hartree-Fock Approximation

NASA Astrophysics Data System (ADS)

Cancès, Éric; Lewin, Mathieu

2010-07-01

In a recent article (Cancès et al. in Commun Math Phys 281:129-177, 2008), we have rigorously derived, by means of bulk limit arguments, a new variational model to describe the electronic ground state of insulating or semiconducting crystals in the presence of local defects. In this so-called reduced Hartree-Fock model, the ground state electronic density matrix is decomposed as {γ = γ^0_per + Q_{ν,\\varepsilon_F}}, where {γ^0_per} is the ground state density matrix of the host crystal and {Q_{ν,\\varepsilon_F}} the modification of the electronic density matrix generated by a modification ν of the nuclear charge of the host crystal, the Fermi level ɛ F being kept fixed. The purpose of the present article is twofold. First, we study in more detail the mathematical properties of the density matrix {Q_{ν,\\varepsilon_F}} (which is known to be a self-adjoint Hilbert-Schmidt operator on {L^2(mathbb{R}^3)}). We show in particular that if {int_{mathbb{R}^3} ν neq 0, Q_{ν,\\varepsilon_F}} is not trace-class. Moreover, the associated density of charge is not in {L^1(mathbb{R}^3)} if the crystal exhibits anisotropic dielectric properties. These results are obtained by analyzing, for a small defect ν, the linear and nonlinear terms of the resolvent expansion of {Q_{ν,\\varepsilon_F}}. Second, we show that, after an appropriate rescaling, the potential generated by the microscopic total charge (nuclear plus electronic contributions) of the crystal in the presence of the defect converges to a homogenized electrostatic potential solution to a Poisson equation involving the macroscopic dielectric permittivity of the crystal. This provides an alternative (and rigorous) derivation of the Adler-Wiser formula.

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.

In situ X-ray monitoring of damage accumulation in SiC/RBSN tensile specimens

NASA Technical Reports Server (NTRS)

Baaklini, George Y.; Bhatt, Ramkrishna T.

1991-01-01

The room-temperature tensile testing of silicon carbide fiber reinforced reaction-bonded silicon nitride (SiC/RBSN) composite specimens was monitored by using in-situ X-ray film radiography. Radiographic evaluation before, during, and after loading provided data on the effect of preexisting volume flaws (high density impurities, and local density variations) on the fracture behavior of composites. Results from (O)1, (O)3, (O)5, and (O)8 composite specimens showed that X-ray film radiography can monitor damage accumulations during tensile loading. Matrix cracking, fiber-matrix debonding, and fiber pullout were imaged throughout the tensile loading history of the specimens. Further, in-situ film radiography was found to be a helpful and practical technique for estimating interfacial shear strength between the SiC fiber and the RBSN matrix by the matrix crack spacing method. It is concluded that pretest, in-situ, and post-test radiography can provide for a greater understanding of ceramic matrix composite mechanical behavior, a verification of related experimental procedures, and a validation and development of related analytical models.

In-situ x-ray monitoring of damage accumulation in SiC/RBSN tensile specimens

NASA Technical Reports Server (NTRS)

Baaklini, George Y.; Bhatt, Ramakrishna T.

1991-01-01

The room-temperature tensile testing of silicon carbide fiber reinforced reaction-bonded silicon nitride (SiC/RBSN) composite specimens was monitored by using in-situ x ray film radiography. Radiographic evaluation before, during, and after loading provided data on the effect of preexisting volume flaws (high density impurities, and local density variations) on the fracture behavior of composites. Results from (0)1, (0)3, (0)5, and (0)8 composite specimens, showed that x ray film radiography can monitor damage accumulations during tensile loading. Matrix cracking, fiber-matrix debonding, and fiber pullout were imaged throughout the tensile loading history of the specimens. Further, in-situ film radiography was found to be a helpful and practical technique for estimating interfacial shear strength between the SiC fiber and the RBSN matrix by the matrix crack spacing method. It is concluded that pretest, in-situ, and post-test radiography can provide for a greater understanding of ceramic matrix composite mechanical behavior, a verification of related experimental procedures, and a validation and development of related analytical models.

Unifying time evolution and optimization with matrix product states

NASA Astrophysics Data System (ADS)

Haegeman, Jutho; Lubich, Christian; Oseledets, Ivan; Vandereycken, Bart; Verstraete, Frank

2016-10-01

We show that the time-dependent variational principle provides a unifying framework for time-evolution methods and optimization methods in the context of matrix product states. In particular, we introduce a new integration scheme for studying time evolution, which can cope with arbitrary Hamiltonians, including those with long-range interactions. Rather than a Suzuki-Trotter splitting of the Hamiltonian, which is the idea behind the adaptive time-dependent density matrix renormalization group method or time-evolving block decimation, our method is based on splitting the projector onto the matrix product state tangent space as it appears in the Dirac-Frenkel time-dependent variational principle. We discuss how the resulting algorithm resembles the density matrix renormalization group (DMRG) algorithm for finding ground states so closely that it can be implemented by changing just a few lines of code and it inherits the same stability and efficiency. In particular, our method is compatible with any Hamiltonian for which ground-state DMRG can be implemented efficiently. In fact, DMRG is obtained as a special case of our scheme for imaginary time evolution with infinite time step.

Exploring one-particle orbitals in large many-body localized systems

NASA Astrophysics Data System (ADS)

Villalonga, Benjamin; Yu, Xiongjie; Luitz, David J.; Clark, Bryan K.

2018-03-01

Strong disorder in interacting quantum systems can give rise to the phenomenon of many-body localization (MBL), which defies thermalization due to the formation of an extensive number of quasilocal integrals of motion. The one-particle operator content of these integrals of motion is related to the one-particle orbitals (OPOs) of the one-particle density matrix and shows a strong signature across the MBL transition as recently pointed out by Bera et al. [Phys. Rev. Lett. 115, 046603 (2015), 10.1103/PhysRevLett.115.046603; Ann. Phys. 529, 1600356 (2017), 10.1002/andp.201600356]. We study the properties of the OPOs of many-body eigenstates of an MBL system in one dimension. Using shift-and-invert MPS, a matrix product state method to target highly excited many-body eigenstates introduced previously [Phys. Rev. Lett. 118, 017201 (2017), 10.1103/PhysRevLett.118.017201], we are able to obtain accurate results for large systems of sizes up to L =64 . We find that the OPOs drawn from eigenstates at different energy densities have high overlap and their occupations are correlated with the energy of the eigenstates. Moreover, the standard deviation of the inverse participation ratio of these orbitals is maximal at the nose of the mobility edge. Also, the OPOs decay exponentially in real space, with a correlation length that increases at low disorder. In addition, we find that the probability distribution of the strength of the large-range coupling constants of the number operators generated by the OPOs approach a log-uniform distribution at strong disorder.

Advanced composite materials for optomechanical systems

NASA Astrophysics Data System (ADS)

Zweben, Carl

2013-09-01

Polymer matrix composites (PMCs) have been well established in optomechanical systems for several decades. The other three classes of composites; metal matrix composites (MMCs), ceramic matrix composites (CMCs), and carbon matrix composites (CAMCs) are making significant inroads. The latter include carbon/carbon (C/C) composites (CCCs). The success of composites has resulted in increasing use in consumer, industrial, scientific, and aerospace/defense optomechanical applications. Composites offer significant advantages over traditional materials, including high stiffnesses and strengths, near-zero and tailorable coefficients of thermal expansion (CTEs), tailorable thermal conductivities (from very low to over twice that of copper), and low densities. In addition, they lack beryllium's toxicity problems. Some manufacturing processes allow parts consolidation, reducing machining and joining operations. At present, PMCs are the most widely used composites. Optomechanical applications date from the 1970s. The second High Energy Astrophysical Observatory spacecraft, placed in orbit in 1978, had an ultrahigh-modulus carbon fiber-reinforced epoxy (carbon/epoxy) optical bench metering structure. Since then, fibers and matrix materials have advanced significantly, and use of carbon fiber-reinforced polymers (CFRPs) has increased steadily. Space system examples include the Hubble Space Telescope metering truss and instrument benches, Upper Atmosphere Research Satellite (UARS), James Webb Space Telescope and many others. Use has spread to airborne applications, such as SOFIA. Perhaps the most impressive CFRP applications are the fifty-four 12m and twelve 7m moveable ground-based ALMA antennas. The other three classes of composites have a number of significant advantages over PMCs, including no moisture absorption or outgassing of organic compounds. CCC and CMC components have flown on a variety of spacecraft. MMCs have been used in space, aircraft, military and industrial applications. In this paper, we review key PMC, MMC, CCC, and CMC optomechanical system materials, including properties, advantages, disadvantages, applications and future developments. These topics are covered in more detail in SPIE short courses SC218 and SC1078.

A robust variant of block Jacobi-Davidson for extracting a large number of eigenpairs: Application to grid-based real-space density functional theory

NASA Astrophysics Data System (ADS)

Lee, M.; Leiter, K.; Eisner, C.; Breuer, A.; Wang, X.

2017-09-01

In this work, we investigate a block Jacobi-Davidson (J-D) variant suitable for sparse symmetric eigenproblems where a substantial number of extremal eigenvalues are desired (e.g., ground-state real-space quantum chemistry). Most J-D algorithm variations tend to slow down as the number of desired eigenpairs increases due to frequent orthogonalization against a growing list of solved eigenvectors. In our specification of block J-D, all of the steps of the algorithm are performed in clusters, including the linear solves, which allows us to greatly reduce computational effort with blocked matrix-vector multiplies. In addition, we move orthogonalization against locked eigenvectors and working eigenvectors outside of the inner loop but retain the single Ritz vector projection corresponding to the index of the correction vector. Furthermore, we minimize the computational effort by constraining the working subspace to the current vectors being updated and the latest set of corresponding correction vectors. Finally, we incorporate accuracy thresholds based on the precision required by the Fermi-Dirac distribution. The net result is a significant reduction in the computational effort against most previous block J-D implementations, especially as the number of wanted eigenpairs grows. We compare our approach with another robust implementation of block J-D (JDQMR) and the state-of-the-art Chebyshev filter subspace (CheFSI) method for various real-space density functional theory systems. Versus CheFSI, for first-row elements, our method yields competitive timings for valence-only systems and 4-6× speedups for all-electron systems with up to 10× reduced matrix-vector multiplies. For all-electron calculations on larger elements (e.g., gold) where the wanted spectrum is quite narrow compared to the full spectrum, we observe 60× speedup with 200× fewer matrix-vector multiples vs. CheFSI.

A robust variant of block Jacobi-Davidson for extracting a large number of eigenpairs: Application to grid-based real-space density functional theory.

PubMed

Lee, M; Leiter, K; Eisner, C; Breuer, A; Wang, X

2017-09-21

In this work, we investigate a block Jacobi-Davidson (J-D) variant suitable for sparse symmetric eigenproblems where a substantial number of extremal eigenvalues are desired (e.g., ground-state real-space quantum chemistry). Most J-D algorithm variations tend to slow down as the number of desired eigenpairs increases due to frequent orthogonalization against a growing list of solved eigenvectors. In our specification of block J-D, all of the steps of the algorithm are performed in clusters, including the linear solves, which allows us to greatly reduce computational effort with blocked matrix-vector multiplies. In addition, we move orthogonalization against locked eigenvectors and working eigenvectors outside of the inner loop but retain the single Ritz vector projection corresponding to the index of the correction vector. Furthermore, we minimize the computational effort by constraining the working subspace to the current vectors being updated and the latest set of corresponding correction vectors. Finally, we incorporate accuracy thresholds based on the precision required by the Fermi-Dirac distribution. The net result is a significant reduction in the computational effort against most previous block J-D implementations, especially as the number of wanted eigenpairs grows. We compare our approach with another robust implementation of block J-D (JDQMR) and the state-of-the-art Chebyshev filter subspace (CheFSI) method for various real-space density functional theory systems. Versus CheFSI, for first-row elements, our method yields competitive timings for valence-only systems and 4-6× speedups for all-electron systems with up to 10× reduced matrix-vector multiplies. For all-electron calculations on larger elements (e.g., gold) where the wanted spectrum is quite narrow compared to the full spectrum, we observe 60× speedup with 200× fewer matrix-vector multiples vs. CheFSI.

Efficient continuous-variable state tomography using Padua points

NASA Astrophysics Data System (ADS)

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

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

Spin-Projected Matrix Product States: Versatile Tool for Strongly Correlated Systems.

PubMed

Li, Zhendong; Chan, Garnet Kin-Lic

2017-06-13

We present a new wave function ansatz that combines the strengths of spin projection with the language of matrix product states (MPS) and matrix product operators (MPO) as used in the density matrix renormalization group (DMRG). Specifically, spin-projected matrix product states (SP-MPS) are constructed as [Formula: see text], where [Formula: see text] is the spin projector for total spin S and |Ψ MPS (N,M) ⟩ is an MPS wave function with a given particle number N and spin projection M. This new ansatz possesses several attractive features: (1) It provides a much simpler route to achieve spin adaptation (i.e., to create eigenfunctions of Ŝ 2 ) compared to explicitly incorporating the non-Abelian SU(2) symmetry into the MPS. In particular, since the underlying state |Ψ MPS (N,M) ⟩ in the SP-MPS uses only Abelian symmetries, one does not need the singlet embedding scheme for nonsinglet states, as normally employed in spin-adapted DMRG, to achieve a single consistent variationally optimized state. (2) Due to the use of |Ψ MPS (N,M) ⟩ as its underlying state, the SP-MPS can be closely connected to broken-symmetry mean-field states. This allows one to straightforwardly generate the large number of broken-symmetry guesses needed to explore complex electronic landscapes in magnetic systems. Further, this connection can be exploited in the future development of quantum embedding theories for open-shell systems. (3) The sum of MPOs representation for the Hamiltonian and spin projector [Formula: see text] naturally leads to an embarrassingly parallel algorithm for computing expectation values and optimizing SP-MPS. (4) Optimizing SP-MPS belongs to the variation-after-projection (VAP) class of spin-projected theories. Unlike usual spin-projected theories based on determinants, the SP-MPS ansatz can be made essentially exact simply by increasing the bond dimensions in |Ψ MPS (N,M) ⟩. Computing excited states is also simple by imposing orthogonality constraints, which are simple to implement with MPS. To illustrate the versatility of SP-MPS, we formulate algorithms for the optimization of ground and excited states, develop perturbation theory based on SP-MPS, and describe how to evaluate spin-independent and spin-dependent properties such as the reduced density matrices. We demonstrate the numerical performance of SP-MPS with applications to several models typical of strong correlation, including the Hubbard model, and [2Fe-2S] and [4Fe-4S] model complexes.

The Structures of Fibronectin Adsorbed on Polyelectrolyte Thin Films

NASA Astrophysics Data System (ADS)

Shin, Kwanwoo; Satija, Sushil; Fang, Xiao-Hua; Li, Bin-Quan; Nadine, Pernodet; Miriam, Rafailovich; Sokolov, Jonathan; Arach, Goldar; Roser, Steve

2002-03-01

We have shown that it is possible to form a fibrilar network of fibronectin on a polyelectrolyte polymer film whose dimensions are similar to those reported on the extra cellular matrix. The fibronectin network was observed to form only when the charge density of the polymer was in excess of the natural charge density of the cell wall. Furthermore, the self-organized fibronectin layer was much thicker than the polymer film, indicating that long ranged interaction may play a key role in the assembly process. It is therefore important to understand the structure of the polymer layer/protein interface. Here we report on a neutron reflectivity study where we explore the structure of the polyelectrolyte layer, in this case sulfonated polystyrene (PSS_x.), with varying degree of sulfonation (x<30%), as a function of sulfur content and counter ion concentration. These results are then correlated with systemic study of the adsorption and the multilayer formation of fibronectin as a function of incubation time for various sulfonation levels of PSS_x. Furthermore, the surface charge on the substrates can be strongly influenced by the presence of salt ions, it is important to understand changes due to electrostatic interactions occurring in the various salt conditions. Complementary X-ray reflection was used to determine the salt density profile associating with the internal ionic polymer matrix. This work was funded in part of the NSF-MRSEC program.

Entanglement transitions induced by large deviations

NASA Astrophysics Data System (ADS)

Bhosale, Udaysinh T.

2017-12-01

The probability of large deviations of the smallest Schmidt eigenvalue for random pure states of bipartite systems, denoted as A and B , is computed analytically using a Coulomb gas method. It is shown that this probability, for large N , goes as exp[-β N2Φ (ζ ) ] , where the parameter β is the Dyson index of the ensemble, ζ is the large deviation parameter, while the rate function Φ (ζ ) is calculated exactly. Corresponding equilibrium Coulomb charge density is derived for its large deviations. Effects of the large deviations of the extreme (largest and smallest) Schmidt eigenvalues on the bipartite entanglement are studied using the von Neumann entropy. Effect of these deviations is also studied on the entanglement between subsystems 1 and 2, obtained by further partitioning the subsystem A , using the properties of the density matrix's partial transpose ρ12Γ. The density of states of ρ12Γ is found to be close to the Wigner's semicircle law with these large deviations. The entanglement properties are captured very well by a simple random matrix model for the partial transpose. The model predicts the entanglement transition across a critical large deviation parameter ζ . Log negativity is used to quantify the entanglement between subsystems 1 and 2. Analytical formulas for it are derived using the simple model. Numerical simulations are in excellent agreement with the analytical results.

Entanglement transitions induced by large deviations.

PubMed

Bhosale, Udaysinh T

2017-12-01

The probability of large deviations of the smallest Schmidt eigenvalue for random pure states of bipartite systems, denoted as A and B, is computed analytically using a Coulomb gas method. It is shown that this probability, for large N, goes as exp[-βN^{2}Φ(ζ)], where the parameter β is the Dyson index of the ensemble, ζ is the large deviation parameter, while the rate function Φ(ζ) is calculated exactly. Corresponding equilibrium Coulomb charge density is derived for its large deviations. Effects of the large deviations of the extreme (largest and smallest) Schmidt eigenvalues on the bipartite entanglement are studied using the von Neumann entropy. Effect of these deviations is also studied on the entanglement between subsystems 1 and 2, obtained by further partitioning the subsystem A, using the properties of the density matrix's partial transpose ρ_{12}^{Γ}. The density of states of ρ_{12}^{Γ} is found to be close to the Wigner's semicircle law with these large deviations. The entanglement properties are captured very well by a simple random matrix model for the partial transpose. The model predicts the entanglement transition across a critical large deviation parameter ζ. Log negativity is used to quantify the entanglement between subsystems 1 and 2. Analytical formulas for it are derived using the simple model. Numerical simulations are in excellent agreement with the analytical results.

Structural and stereological analysis of elastic fibers in the glans penis of young men.

PubMed

Andrade, F; Cardoso, G P; Bastos, Ana Luiza; Costa, W; Chagas, M; Babinski, M

2012-01-01

The extracellular matrix is an important element in penile function and pathology, although little is known about its components in human glans. This study evaluates the morphological organization and volumetric density of elastic fibers in the glans penis of young men without any evidence of urogenital disease at autopsy or medical history. Penile glans were obtained from five young men who died of causes not related to the urogenital tract, ranging in age from 18 to 30 years (mean 24 years). Samples were fixed in formalin, embedded in paraffin, and histologically processed. Tissue was analyzed by light microscopy using Weigert's resorcin-fuchsin, after previous oxidation with oxone. The point-counting method was used for morphometrical evaluation. Quantities were expressed as volumetric densities (Vv) and were determined on 25 random fields for each individual. Elastic system fibers were easily identified. These fibers had tortuous profile and surrounded sinusoids in the glans penis. An irregular elastic fibers network was identified in the mucosa, while in the corpus spongiosum the elastic fibers were longitudinally distributed. Volumetric density of elastic fibers in the glans penis is 29.4% ± 3.1. These data could provide valuable information in order to draw parallels regarding patients with erectile dysfunction. Further studies regarding extracellular matrix of the penis are necessary to better elucidate the relation between elastic fibers and erectile dysfunction.

Thermalization and revivals after a quantum quench in conformal field theory.

PubMed

Cardy, John

2014-06-06

We consider a quantum quench in a finite system of length L described by a 1+1-dimensional conformal field theory (CFT), of central charge c, from a state with finite energy density corresponding to an inverse temperature β≪L. For times t such that ℓ/2

Amerciamysis bahia Stochastic Matrix Population Model for Laboratory Populations

EPA Science Inventory

The population model described here is a stochastic, density-independent matrix model for integrating the effects of toxicants on survival and reproduction of the marine invertebrate, Americamysis bahia. The model was constructed using Microsoft® Excel 2003. The focus of the mode...

Classical simulation of quantum many-body systems

NASA Astrophysics Data System (ADS)

Huang, Yichen

Classical simulation of quantum many-body systems is in general a challenging problem for the simple reason that the dimension of the Hilbert space grows exponentially with the system size. In particular, merely encoding a generic quantum many-body state requires an exponential number of bits. However, condensed matter physicists are mostly interested in local Hamiltonians and especially their ground states, which are highly non-generic. Thus, we might hope that at least some physical systems allow efficient classical simulation. Starting with one-dimensional (1D) quantum systems (i.e., the simplest nontrivial case), the first basic question is: Which classes of states have efficient classical representations? It turns out that this question is quantitatively related to the amount of entanglement in the state, for states with "little entanglement'' are well approximated by matrix product states (a data structure that can be manipulated efficiently on a classical computer). At a technical level, the mathematical notion for "little entanglement'' is area law, which has been proved for unique ground states in 1D gapped systems. We establish an area law for constant-fold degenerate ground states in 1D gapped systems and thus explain the effectiveness of matrix-product-state methods in (e.g.) symmetry breaking phases. This result might not be intuitively trivial as degenerate ground states in gapped systems can be long-range correlated. Suppose an efficient classical representation exists. How can one find it efficiently? The density matrix renormalization group is the leading numerical method for computing ground states in 1D quantum systems. However, it is a heuristic algorithm and the possibility that it may fail in some cases cannot be completely ruled out. Recently, a provably efficient variant of the density matrix renormalization group has been developed for frustration-free 1D gapped systems. We generalize this algorithm to all (i.e., possibly frustrated) 1D gapped systems. Note that the ground-state energy of 1D gapless Hamiltonians is computationally intractable even in the presence of translational invariance. It is tempting to extend methods and tools in 1D to two and higher dimensions (2+D), e.g., matrix product states are generalized to tensor network states. Since an area law for entanglement (if formulated properly) implies efficient matrix product state representations in 1D, an interesting question is whether a similar implication holds in 2+D. Roughly speaking, we show that an area law for entanglement (in any reasonable formulation) does not always imply efficient tensor network representations of the ground states of 2+D local Hamiltonians even in the presence of translational invariance. It should be emphasized that this result does not contradict with the common sense that in practice quantum states with more entanglement usually require more space to be stored classically; rather, it demonstrates that the relationship between entanglement and efficient classical representations is still far from being well understood. Excited eigenstates participate in the dynamics of quantum systems and are particularly relevant to the phenomenon of many-body localization (absence of transport at finite temperature in strongly correlated systems). We study the entanglement of excited eigenstates in random spin chains and expect that its singularities coincide with dynamical quantum phase transitions. This expectation is confirmed in the disordered quantum Ising chain using both analytical and numerical methods. Finally, we study the problem of generating ground states (possibly with topological order) in 1D gapped systems using quantum circuits. This is an interesting problem both in theory and in practice. It not only characterizes the essential difference between the entanglement patterns that give rise to trivial and nontrivial topological order, but also quantifies the difficulty of preparing quantum states with a quantum computer (in experiments).

Gauge invariance of phenomenological models of the interaction of quantum dissipative systems with electromagnetic fields

NASA Astrophysics Data System (ADS)

Tokman, M. D.

2009-05-01

We discuss specific features of the electrodynamic characteristics of quantum systems within the framework of models that include a phenomenological description of the relaxation processes. As is shown by W. E. Lamb, Jr., R. R. Schlicher, and M. O. Scully [Phys. Rev. A 36, 2763 (1987)], the use of phenomenological relaxation operators, which adequately describe the attenuation of eigenvibrations of a quantum system, may lead to incorrect solutions in the presence of external electromagnetic fields determined by the vector potential for different resonance processes. This incorrectness can be eliminated by giving a gauge-invariant form to the relaxation operator. Lamb, Jr., proposed the corresponding gauge-invariant modification for the Weisskopf-Wigner relaxation operator, which is introduced directly into the Schrödinger equation within the framework of the two-level approximation. In the present paper, this problem is studied for the von Neumann equation supplemented by a relaxation operator. First, we show that the solution of the equation for the density matrix with the relaxation operator correctly obtained “from the first principles” has properties that ensure gauge invariance for the observables. Second, we propose a common recipe for transformation of the phenomenological relaxation operator into the correct (gauge-invariant) form in the density-matrix equations for a multilevel system. Also, we discuss the methods of elimination of other inaccuracies (not related to the gauge-invariance problem) which arise if the electrodynamic response of a dissipative quantum system is calculated within the framework of simplified relaxation models (first of all, the model corresponding to constant relaxation rates of coherences in quantum transitions). Examples illustrating the correctness of the results obtained within the framework of the proposed methods in contrast to inaccuracy of the results of the standard calculation techniques are given.

Dynamical mean-field theory, density-matrix embedding theory, and rotationally invariant slave bosons: A unified perspective

DOE PAGES

Ayral, Thomas; Lee, Tsung-Han; Kotliar, Gabriel

2017-12-26

In this paper, we present a unified perspective on dynamical mean-field theory (DMFT), density-matrix embedding theory (DMET), and rotationally invariant slave bosons (RISB). We show that DMET can be regarded as a simplification of the RISB method where the quasiparticle weight is set to unity. Finally, this relation makes it easy to transpose extensions of a given method to another: For instance, a temperature-dependent version of RISB can be used to derive a temperature-dependent free-energy formula for DMET.

Dynamical mean-field theory, density-matrix embedding theory, and rotationally invariant slave bosons: A unified perspective

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

Ayral, Thomas; Lee, Tsung-Han; Kotliar, Gabriel

In this paper, we present a unified perspective on dynamical mean-field theory (DMFT), density-matrix embedding theory (DMET), and rotationally invariant slave bosons (RISB). We show that DMET can be regarded as a simplification of the RISB method where the quasiparticle weight is set to unity. Finally, this relation makes it easy to transpose extensions of a given method to another: For instance, a temperature-dependent version of RISB can be used to derive a temperature-dependent free-energy formula for DMET.

Density matrix approach to the hot-electron stimulated photodesorption

NASA Astrophysics Data System (ADS)

Kühn, Oliver; May, Volkhard

1996-07-01

The dissipative dynamics of the laser-induced nonthermal desorption of small molecules from a metal surface is investigated here. Based on the density matrix formalism a multi-state model is introduced which explicitly takes into account the continuum of electronic states in the metal. Various relaxation mechanisms for the electronic degrees of freedom are shown to govern the desorption dynamics and hence the desorption probability. Particular attention is paid to the modeling of the time dependence of the electron energy distribution in the metal which reflects different excitation conditions.

Newest Developments in the German Explosive Safety Quantitative Risk Analysis Software (ESQRA-GE)

DTIC Science & Technology

2010-07-01

Joule is shown if the density exceeds one over 56 m ². For both densities the fragments are considered that pass through a specified volume element. An...maximum velocity for each angle interval: ( , )fragN f m and 0 max ( ).fragv f  (5) We use a barrel filled with water to determine the...matrix. We employ characteristic quantities as mass, momentum and energy of the fragment matrix defined as , ijfm r c M m  , (6) , ij ifm r

Measuring qutrit-qutrit entanglement of orbital angular momentum states of an atomic ensemble and a photon.

PubMed

Inoue, R; Yonehara, T; Miyamoto, Y; Koashi, M; Kozuma, M

2009-09-11

Three-dimensional entanglement of orbital angular momentum states of an atomic qutrit and a single photon qutrit has been observed. Their full state was reconstructed using quantum state tomography. The fidelity to the maximally entangled state of Schmidt rank 3 exceeds the threshold 2/3. This result confirms that the density matrix cannot be decomposed into an ensemble of pure states of Schmidt rank 1 or 2. That is, the Schmidt number of the density matrix must be equal to or greater than 3.

On Porosity Formation in Metal Matrix Composites Made with Dual-Scale Fiber Reinforcements Using Pressure Infiltration Process

NASA Astrophysics Data System (ADS)

Etemadi, Reihaneh; Pillai, Krishna M.; Rohatgi, Pradeep K.; Hamidi, Sajad Ahmad

2015-05-01

This is the first such study on porosity formation phenomena observed in dual-scale fiber preforms during the synthesis of metal matrix composites (MMCs) using the gas pressure infiltration process. In this paper, different mechanisms of porosity formation during pressure infiltration of Al-Si alloys into Nextel™ 3D-woven ceramic fabric reinforcements (a dual-porosity or dual-scale porous medium) are studied. The effect of processing conditions on porosity content of the ceramic fabric infiltrated by the alloys through the gas PIP (PIP stands for "Pressure Infiltration Process" in which liquid metal is injected under pressure into a mold packed with reinforcing fibers.) is investigated. Relative density (RD), defined as the ratio of the actual MMC density and the density obtained at ideal 100 pct saturation of the preform, was used to quantify the overall porosity. Increasing the infiltration temperature led to an increase in RD due to reduced viscosity of liquid metal and enhanced wettability leading to improved feedability of the liquid metal. Similarly, increasing the infiltration pressure led to enhanced penetration of fiber tows and resulted in higher RD and reduced porosity. For the first time, the modified Capillary number ( Ca*), which is found to predict formation of porosity in polymer matrix composites quite well, is employed to study porosity in MMCs made using PIP. It is observed that in the high Ca* regime which is common in PIP, the overall porosity shows a strong downward trend with increasing Ca*. In addition, the effect of matrix shrinkage on porosity content of the samples is studied through using a zero-shrinkage Al-Si alloy as the matrix; usage of this alloy as the matrix led to a reduction in porosity content.

Kinetics of diffusional droplet growth in a liquid/liquid two-phase system

NASA Technical Reports Server (NTRS)

Glickman, M. E.; Fradkov, V. E.

1995-01-01

A new powerful experimental technique based on holographic observations, developed at the NASA Marshall Space Flight Center, now permits observation of small liquid droplets coarsening. This technique was developed and used for mixed-dimensional coarsening studies. Experiments were conducted on an isopycnic two-phase alloy of succinonitrile and water, annealed isothermally over a four-month period. The succinonitrile-rich droplets precipitate from a water-rich liquid matrix having a density very close to that of the droplets. The matrix and droplets, however, have different optical indices. The results of these experiments, along with the results of computer simulation based on the quasi-static diffusion approximation developed at Rensselaer are reported. These results were published recently. Copies of these papers are attached to this report.

The Influence of Thermoplastic Starch and Banana Fibre Contents on Physical and Thermal Properties of LLDPE

NASA Astrophysics Data System (ADS)

Kahar, A. W. M.; Abduati Salem, A. E.

2017-06-01

Blending of linear low density polyethylene (LLDPE), thermoplastic starch (TPS) and banana fiber (BF) have been studied. Two types of systems were prepared; the matrix having different ratio of LLDPE/TPS and, the LLDPE/TPS composites having 5 - 30 wt% BF. Morphological changes using scanning electron microscope (SEM) were observed and its showed that TPS particle are homogenously dispersed in LLDPE matrix. On the other hand BF was found to be well embedded in TPS phase, showing the good interaction between BF and TPS phases. This observation show an agreement with the Young’s modulus value which is increased with the BF contents. The increment in Young’s modulus value was also attributed to the difficulties in LLDPE/TPS chains movement with the presence of BF.

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.

Decoherence, discord, and the quantum master equation for cosmological perturbations

NASA Astrophysics Data System (ADS)

Hollowood, Timothy J.; McDonald, Jamie I.

2017-05-01

We examine environmental decoherence of cosmological perturbations in order to study the quantum-to-classical transition and the impact of noise on entanglement during inflation. Given an explicit interaction between the system and environment, we derive a quantum master equation for the reduced density matrix of perturbations, drawing parallels with quantum Brownian motion, where we see the emergence of fluctuation and dissipation terms. Although the master equation is not in Lindblad form, we see how typical solutions exhibit positivity on super-horizon scales, leading to a physically meaningful density matrix. This allows us to write down a Langevin equation with stochastic noise for the classical trajectories which emerge from the quantum system on super-horizon scales. In particular, we find that environmental decoherence increases in strength as modes exit the horizon, with the growth driven essentially by white noise coming from local contributions to environmental correlations. Finally, we use our master equation to quantify the strength of quantum correlations as captured by discord. We show that environmental interactions have a tendency to decrease the size of the discord and that these effects are determined by the relative strength of the expansion rate and interaction rate of the environment. We interpret this in terms of the competing effects of particle creation versus environmental fluctuations, which tend to increase and decrease the discord respectively.

Continuous fiber ceramic matrix composites for heat engine components

NASA Technical Reports Server (NTRS)

Tripp, David E.

1988-01-01

High strength at elevated temperatures, low density, resistance to wear, and abundance of nonstrategic raw materials make structural ceramics attractive for advanced heat engine applications. Unfortunately, ceramics have a low fracture toughness and fail catastrophically because of overload, impact, and contact stresses. Ceramic matrix composites provide the means to achieve improved fracture toughness while retaining desirable characteristics, such as high strength and low density. Materials scientists and engineers are trying to develop the ideal fibers and matrices to achieve the optimum ceramic matrix composite properties. A need exists for the development of failure models for the design of ceramic matrix composite heat engine components. Phenomenological failure models are currently the most frequently used in industry, but they are deterministic and do not adequately describe ceramic matrix composite behavior. Semi-empirical models were proposed, which relate the failure of notched composite laminates to the stress a characteristic distance away from the notch. Shear lag models describe composite failure modes at the micromechanics level. The enhanced matrix cracking stress occurs at the same applied stress level predicted by the two models of steady state cracking. Finally, statistical models take into consideration the distribution in composite failure strength. The intent is to develop these models into computer algorithms for the failure analysis of ceramic matrix composites under monotonically increasing loads. The algorithms will be included in a postprocessor to general purpose finite element programs.

One-electron reduced density matrices of strongly correlated harmonium atoms.

PubMed

Cioslowski, Jerzy

2015-03-21

Explicit asymptotic expressions are derived for the reduced one-electron density matrices (the 1-matrices) of strongly correlated two- and three-electron harmonium atoms in the ground and first excited states. These expressions, which are valid at the limit of small confinement strength ω, yield electron densities and kinetic energies in agreement with the published values. In addition, they reveal the ω(5/6) asymptotic scaling of the exchange components of the electron-electron repulsion energies that differs from the ω(2/3) scaling of their Coulomb and correlation counterparts. The natural orbitals of the totally symmetric ground state of the two-electron harmonium atom are found to possess collective occupancies that follow a mixed power/Gaussian dependence on the angular momentum in variance with the simple power-law prediction of Hill's asymptotics. Providing rigorous constraints on energies as functionals of 1-matrices, these results are expected to facilitate development of approximate implementations of the density matrix functional theory and ensure their proper description of strongly correlated systems.

Prediction of thermal cycling induced matrix cracking

NASA Technical Reports Server (NTRS)

Mcmanus, Hugh L.

1992-01-01

Thermal fatigue has been observed to cause matrix cracking in laminated composite materials. A method is presented to predict transverse matrix cracks in composite laminates subjected to cyclic thermal load. Shear lag stress approximations and a simple energy-based fracture criteria are used to predict crack densities as a function of temperature. Prediction of crack densities as a function of thermal cycling is accomplished by assuming that fatigue degrades the material's inherent resistance to cracking. The method is implemented as a computer program. A simple experiment provides data on progressive cracking of a laminate with decreasing temperature. Existing data on thermal fatigue is also used. Correlations of the analytical predictions to the data are very good. A parametric study using the analytical method is presented which provides insight into material behavior under cyclical thermal loads.

Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors

NASA Astrophysics Data System (ADS)

Vanfleteren, Diederik; Van Neck, Dimitri; Bultinck, Patrick; Ayers, Paul W.; Waroquier, Michel

2010-12-01

A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the electron density) is extended to atomic weight matrices. These are constructed to be orthogonal projection operators on atomic subspaces, which has significant advantages in the interpretation of the bond contributions. In close analogy to the iterative Hirshfeld procedure, self-consistency is built in at the level of atomic charges and occupancies. The method is applied to a test set of about 67 molecules, representing various types of chemical binding. A close correlation is observed between the atomic charges and the Hirshfeld-I atomic charges.

Mast cells and matrix metalloproteinase 9 expression in actinic cheilitis and lip squamous cell carcinoma.

PubMed

Souza Freitas, Valéria; de Andrade Santos, Pedro Paulo; de Almeida Freitas, Roseana; Pereira Pinto, Leão; de Souza, Lélia Batista

2011-09-01

The aim of this study was to evaluate mast cell (MC) density and migration and their association with matrix metalloproteinase (MMP) 9 expression in squamous cell carcinoma (SCC) and actinic cheilitis (AC). Tryptase, c-Kit, and MMP-9 expression was evaluated in 20 cases of SCC, 20 cases of AC, and 7 cases of normal lip (control samples) by immunohistochemistry techniques. Tryptase(+) and c-Kit(+) MC densities were significantly higher in SCCs than in ACs and control samples (P < .001). However, no significant difference was found when comparing tryptase(+) and c-Kit(+) MC densities between ACs and control samples (P values .185 and .516, respectively). MMP-9 was strongly expressed in SCCs and moderately expressed in ACs and control samples. A highly significant association was found between tryptase(+) MC density and the expression of MMP-9 (P < .001). The increase in MC density associated with the strong expression of MMP-9 may favor SCC progression. Copyright © 2011 Mosby, Inc. All rights reserved.

Modal density of rectangular structures in a wide frequency range

NASA Astrophysics Data System (ADS)

Parrinello, A.; Ghiringhelli, G. L.

2018-04-01

A novel approach to investigate the modal density of a rectangular structure in a wide frequency range is presented. First, the modal density is derived, in the whole frequency range of interest, on the basis of sound transmission through the infinite counterpart of the structure; then, it is corrected by means of the low-frequency modal behavior of the structure, taking into account actual size and boundary conditions. A statistical analysis reveals the connection between the modal density of the structure and the transmission of sound through its thickness. A transfer matrix approach is used to compute the required acoustic parameters, making it possible to deal with structures having arbitrary stratifications of different layers. A finite element method is applied on coarse grids to derive the first few eigenfrequencies required to correct the modal density. Both the transfer matrix approach and the coarse grids involved in the finite element analysis grant high efficiency. Comparison with alternative formulations demonstrates the effectiveness of the proposed methodology.

THERMAL INSULATION SYSTEMS

NASA Technical Reports Server (NTRS)

Augustynowicz, Stanislaw D. (Inventor); Fesmire, James E. (Inventor)

2005-01-01

Thermal insulation systems and with methods of their production. The thermal insulation systems incorporate at least one reflection layer and at least one spacer layer in an alternating pattern. Each spacer layer includes a fill layer and a carrier layer. The fill layer may be separate from the carrier layer, or it may be a part of the carrier layer, i.e., mechanically injected into the carrier layer or chemically formed in the carrier layer. Fill layers contain a powder having a high surface area and low bulk density. Movement of powder within a fill layer is restricted by electrostatic effects with the reflection layer combined with the presence of a carrier layer, or by containing the powder in the carrier layer. The powder in the spacer layer may be compressed from its bulk density. The thermal insulation systems may further contain an outer casing. Thermal insulation systems may further include strips and seams to form a matrix of sections. Such sections serve to limit loss of powder from a fill layer to a single section and reduce heat losses along the reflection layer.

Probing coherence aspects of adiabatic quantum computation and control.

PubMed

Goswami, Debabrata

2007-09-28

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

A study of parameter identification

NASA Technical Reports Server (NTRS)

Herget, C. J.; Patterson, R. E., III

1978-01-01

A set of definitions for deterministic parameter identification ability were proposed. Deterministic parameter identificability properties are presented based on four system characteristics: direct parameter recoverability, properties of the system transfer function, properties of output distinguishability, and uniqueness properties of a quadratic cost functional. Stochastic parameter identifiability was defined in terms of the existence of an estimation sequence for the unknown parameters which is consistent in probability. Stochastic parameter identifiability properties are presented based on the following characteristics: convergence properties of the maximum likelihood estimate, properties of the joint probability density functions of the observations, and properties of the information matrix.

Negative refraction using Raman transitions and chirality

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

Sikes, D. E.; Yavuz, D. D.

2011-11-15

We present a scheme that achieves negative refraction with low absorption in far-off resonant atomic systems. The scheme utilizes Raman resonances and does not require the simultaneous presence of an electric-dipole transition and a magnetic-dipole transition near the same wavelength. We show that two interfering Raman tran-sitions coupled to a magnetic-dipole transition can achieve a negative index of refraction with low absorption through magnetoelectric cross-coupling. We confirm the validity of the analytical results with exact numerical simulations of the density matrix. We also discuss possible experimental implementations of the scheme in rare-earth metal atomic systems.

Development of a new generation of high-temperature composite materials

NASA Technical Reports Server (NTRS)

Brindley, Pamela K.

1987-01-01

There are ever-increasing demands to develop low-density materials that maintain high strength and stiffness properties at elevated temperatures. Such materials are essential if the requirements for advanced aircraft, space power generation, and space station plans are to be realized. Metal matrix composites and intermetallic matrix composites are currently being investigated at NASA Lewis for such applications because they offer potential increases in strength, stiffness, and use temperature at a lower density than the most advanced single-crystal superalloys presently available. Today's discussion centers around the intermetallic matrix composites proposed by Lewis for meeting advanced aeropropulsion requirements. The fabrication process currently being used at Lewis to produce intermetallic matrix composites will be reviewed, and the properties of one such composite, SiC/Ti3Al+Nb, will be presented. In addition, the direction of future research will be outlined, including plans for enhanced fabrication of aluminide composites by the arc spray technique and fiber development by the floating-zone process.

The density matrix renormalization group algorithm on kilo-processor architectures: Implementation and trade-offs

NASA Astrophysics Data System (ADS)

Nemes, Csaba; Barcza, Gergely; Nagy, Zoltán; Legeza, Örs; Szolgay, Péter

2014-06-01

In the numerical analysis of strongly correlated quantum lattice models one of the leading algorithms developed to balance the size of the effective Hilbert space and the accuracy of the simulation is the density matrix renormalization group (DMRG) algorithm, in which the run-time is dominated by the iterative diagonalization of the Hamilton operator. As the most time-dominant step of the diagonalization can be expressed as a list of dense matrix operations, the DMRG is an appealing candidate to fully utilize the computing power residing in novel kilo-processor architectures. In the paper a smart hybrid CPU-GPU implementation is presented, which exploits the power of both CPU and GPU and tolerates problems exceeding the GPU memory size. Furthermore, a new CUDA kernel has been designed for asymmetric matrix-vector multiplication to accelerate the rest of the diagonalization. Besides the evaluation of the GPU implementation, the practical limits of an FPGA implementation are also discussed.

Formulation and characterization of a compacted multiparticulate system for modified release of water-soluble drugs--Part II theophylline and cimetidine.

PubMed

Cantor, Stuart L; Hoag, Stephen W; Augsburger, Larry L

2009-05-01

The purpose was to investigate the effectiveness of an ethylcellulose (EC) bead matrix and different film-coating polymers in delaying drug release from compacted multiparticulate systems. Formulations containing theophylline or cimetidine granulated with Eudragit RS 30D were developed and beads were produced by extrusion-spheronization. Drug beads were coated using 15% wt/wt Surelease or Eudragit NE 30D and were evaluated for true density, particle size, and sphericity. Lipid-based placebo beads and drug beads were blended together and compacted on an instrumented Stokes B2 rotary tablet press. Although placebo beads were significantly less spherical, their true density of 1.21 g/cm(3) and size of 855 mum were quite close to Surelease-coated drug beads. Curing improved the crushing strength and friability values for theophylline tablets containing Surelease-coated beads; 5.7 +/- 1.0 kP and 0.26 +/- 0.07%, respectively. Dissolution profiles showed that the EC matrix only provided 3 h of drug release. Although tablets containing Surelease-coated theophylline beads released drug fastest overall (t(44.2%) = 8 h), profiles showed that coating damage was still minimal. Size and density differences indicated a minimal segregation potential during tableting for blends containing Surelease-coated drug beads. Although modified release profiles >8 h were achievable in tablets for both drugs using either coating polymer, Surelease-coated theophylline beads released drug fastest overall. This is likely because of the increased solubility of theophylline and the intrinsic properties of the Surelease films. Furthermore, the lipid-based placebos served as effective cushioning agents by protecting coating integrity of drug beads under a number of different conditions while tableting.

Fast Time-Dependent Density Functional Theory Calculations of the X-ray Absorption Spectroscopy of Large Systems.

PubMed

Besley, Nicholas A

2016-10-11

The computational cost of calculations of K-edge X-ray absorption spectra using time-dependent density functional (TDDFT) within the Tamm-Dancoff approximation is significantly reduced through the introduction of a severe integral screening procedure that includes only integrals that involve the core s basis function of the absorbing atom(s) coupled with a reduced quality numerical quadrature for integrals associated with the exchange and correlation functionals. The memory required for the calculations is reduced through construction of the TDDFT matrix within the absorbing core orbitals excitation space and exploiting further truncation of the virtual orbital space. The resulting method, denoted fTDDFTs, leads to much faster calculations and makes the study of large systems tractable. The capability of the method is demonstrated through calculations of the X-ray absorption spectra at the carbon K-edge of chlorophyll a, C 60 and C 70 .

Non-destructive X-ray Computed Tomography (XCT) Analysis of Sediment Variance in Marine Cores

NASA Astrophysics Data System (ADS)

Oti, E.; Polyak, L. V.; Dipre, G.; Sawyer, D.; Cook, A.

2015-12-01

Benthic activity within marine sediments can alter the physical properties of the sediment as well as indicate nutrient flux and ocean temperatures. We examine burrowing features in sediment cores from the western Arctic Ocean collected during the 2005 Healy-Oden TransArctic Expedition (HOTRAX) and from the Gulf of Mexico Integrated Ocean Drilling Program (IODP) Expedition 308. While traditional methods for studying bioturbation require physical dissection of the cores, we assess burrowing using an X-ray computed tomography (XCT) scanner. XCT noninvasively images the sediment cores in three dimensions and produces density sensitive images suitable for quantitative analysis. XCT units are recorded as Hounsfield Units (HU), where -999 is air, 0 is water, and 4000-5000 would be a higher density mineral, such as pyrite. We rely on the fundamental assumption that sediments are deposited horizontally, and we analyze the variance over each flat-lying slice. The variance describes the spread of pixel values over a slice. When sediments are reworked, drawing higher and lower density matrix into a layer, the variance increases. Examples of this can be seen in two slices in core 19H-3A from Site U1324 of IODP Expedition 308. The first slice, located 165.6 meters below sea floor consists of relatively undisturbed sediment. Because of this, the majority of the sediment values fall between 1406 and 1497 HU, thus giving the slice a comparatively small variance of 819.7. The second slice, located 166.1 meters below sea floor, features a lower density sediment matrix disturbed by burrow tubes and the inclusion of a high density mineral. As a result, the Hounsfield Units have a larger variance of 1,197.5, which is a result of sediment matrix values that range from 1220 to 1260 HU, the high-density mineral value of 1920 HU and the burrow tubes that range from 1300 to 1410 HU. Analyzing this variance allows us to observe changes in the sediment matrix and more specifically capture where, and to what extent, the burrow tubes deviate from the sediment matrix. Future research will correlate changes in variance due to bioturbation to other features indicating ocean temperatures and nutrient flux, such as foraminifera counts and oxygen isotope data.

[Properties and infiltration arts of machinable infiltration ceramic(MIC)].

PubMed

Yang, H; Xian, S; Liao, Y; Xue, Y; Chai, F

2000-06-01

The purpose of this study is to explore the infiltration arts of MIC and study the effects of different packing density of Al2O3 matrix on the properties of MIC. alpha-Al2O3 specimens were fabricated by pouring alpha-Al2O3 slip with different powder/liquid ratios(P/L = 3.5, 7.5, 10.5) into a mold, and subsequently pre-fired at 1160 degrees C for 6 hours to form Al2O3 matrix. The packing density of the matrices were measured. Infiltration concepts were introduced into this study by infiltrating molten mica micro-crystalline glass into the porous Al2O3 matrix at 1160 degrees C for 6 hours to form a continuous interpenetrating composite. The composite then underwent micro-crystallization by nucleating at 550 degrees C for 1 hour and crystallizing at 900 degrees C for 1 hour, which resulted in the MIC. Mechanical properties including three point flexural strength, elastic modulus, Vicker's hardness, indentation fracture toughness and Weibull's modulus of flexural strength were determined. Parameters of machinability(H/KIC)2 of MIC were calculated. XRD and SEM were employed to study its microstructure. The resulted matrices reached packing densities of 63%, 76%, 78% with P/L of 3.5, 7.5 and 10.5. The MIC attained high strength and good machinability after infiltration. Three-point flexural strength and indentation fracture toughness were 342, 431, 374 MPa and 4.05, 4.14, 5.02 MPa m1/2 for MIC with packing density of 63%, 76%, 78% separately. And parameters of machinability were 5.41, 6.84 and 7.39 respectively. Packing density of Al2O3 matrix significantly influenced the mechanical properties. Maximum properties were obtained with a matrix packing density of 75%(P/L = 7.5), with a Weibull's modulus of flexural strength of 6.8. Machinability decreased with the increase of P/L ratio. Micro-crystallizing treatment resulted in the formation of evenly distributed mica crystalline in the composite, which contributed to the high strength of this composite material. MIC is a new infiltrated ceramic with favorable strength and machinability which can satisfy the prosthodontic requirements as all ceramic crown and bridge materials, it also shows promising outlook for future developments and clinical usage.

DENSITY FRACTIONATION OF FOREST SOILS: METHODOLOGICAL QUESTIONS AND INTERPRETATION OF INCUBATION RESULTS AND TURNOVER TIME IN AN ECOSYSTEM CONTEXT

EPA Science Inventory

Soil organic matter (SOM) is often separated by physical means to simplify a complex matrix into discrete fractions. A frequent approach to isolating two or more fractions is based on differing particle densities and uses a high density liquid such as sodium polytungstate (SPT). ...

Altered bone material properties in HLA-B27 rats include reduced mineral to matrix ratio and altered collagen cross-links.

PubMed

Gamsjaeger, Sonja; Srivastava, Apurva K; Wergedal, Jon E; Zwerina, Jochen; Klaushofer, Klaus; Paschalis, Eleftherios P; Tatakis, Dimitris N

2014-11-01

Spondyloarthropathy and inflammatory bowel disease (IBD), which includes ulcerative colitis and Crohn's disease, are often associated with severe osteopenia/osteoporosis in both children and adults. HLA-B27 transgenic rats present a phenotype that includes severe colitis and severely accelerated alveolar bone loss. The purpose of this study was to evaluate long bone density status, systemic bone metabolic markers, and intrinsic bone material properties in HLA-B27 transgenic (TG) rats, and compare them with those of age- and sex-matched wild-type (WT) animals. The results indicate that in the HLA-B27 rat, an animal susceptible to both alveolar bone loss (ABL) and long bone osteopenia, there is a statistically significant negative correlation between ABL and long bone bone mineral density (BMD), as well as mineral/matrix ratio at active bone-forming trabecular surfaces. The TG animals had a lower mineral/matrix ratio and higher relative proteoglycan and advanced glycation end product (ϵ-N-Carboxymethyl-L-lysine) content and pyridinoline/divalent collagen cross-link ratio compared with WT. These results may provide better understanding of the interrelationship between osteoporosis and oral bone loss, the underlying causes of the inferior bone strength in the HLA-B27 transgenic animals, and could prove to be a useful model in the elucidation of the pathophysiology of spondyloarthropathy and IBD-associated osteopenia/osteoporosis and in the evaluation of pharmacological intervention(s) against such conditions. © 2014 American Society for Bone and Mineral Research.

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

NASA Astrophysics Data System (ADS)

Mejía, José; Zapata, Camilo; Botero, Alonso

2017-01-01

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

Radiative Transfer Theory Verified by Controlled Laboratory Experiments

NASA Technical Reports Server (NTRS)

Mishchenko, Michael I.; Goldstein, Dennis H.; Chowdhary, Jacek; Lompado, Arthur

2013-01-01

We report the results of high-accuracy controlled laboratory measurements of the Stokes reflection matrix for suspensions of submicrometer-sized latex particles in water and compare them with the results of a numerically exact computer solution of the vector radiative transfer equation (VRTE). The quantitative performance of the VRTE is monitored by increasing the volume packing density of the latex particles from 2 to 10. Our results indicate that the VRTE can be applied safely to random particulate media with packing densities up to 2. VRTE results for packing densities of the order of 5 should be taken with caution, whereas the polarized bidirectional reflectivity of suspensions with larger packing densities cannot be accurately predicted. We demonstrate that a simple modification of the phase matrix entering the VRTE based on the so-called static structure factor can be a promising remedy that deserves further examination.

Low-memory iterative density fitting.

PubMed

Grajciar, Lukáš

2015-07-30

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

Semilocal Exchange Energy Functional for Two-Dimensional Quantum Systems: A Step Beyond Generalized Gradient Approximations.

PubMed

Jana, Subrata; Samal, Prasanjit

2017-06-29

Semilocal density functionals for the exchange-correlation energy of electrons are extensively used as they produce realistic and accurate results for finite and extended systems. The choice of techniques plays a crucial role in constructing such functionals of improved accuracy and efficiency. An accurate and efficient semilocal exchange energy functional in two dimensions is constructed by making use of the corresponding hole which is derived based on the density matrix expansion. The exchange hole involved is localized under the generalized coordinate transformation and satisfies all the relevant constraints. Comprehensive testing and excellent performance of the functional is demonstrated versus exact exchange results. The accuracy of results obtained by using the newly constructed functional is quite remarkable as it substantially reduces the errors present in the local and nonempirical exchange functionals proposed so far for two-dimensional quantum systems. The underlying principles involved in the functional construction are physically appealing and hold promise for developing range separated and nonlocal exchange functionals in two dimensions.

An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings

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

Pavanello, Michele; Van Voorhis, Troy; Visscher, Lucas

2013-02-07

Quantum-mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those charge transfer excitations that take place between non-covalently bound molecules. In particular, we present a method that scales linearly with the number of non-covalently bound molecules in the system and is based on a two-pronged approach: The molecular electronic structure of broken-symmetry charge-localized states is obtained with the frozen density embedding formulation of subsystem density-functional theory; subsequently, in a post-SCF calculation, the full-electron Hamiltonian and overlapmore » matrix elements among the charge-localized states are evaluated with an algorithm which takes full advantage of the subsystem DFT density partitioning technique. The method is benchmarked against coupled-cluster calculations and achieves chemical accuracy for the systems considered for intermolecular separations ranging from hydrogen-bond distances to tens of Angstroms. Numerical examples are provided for molecular clusters comprised of up to 56 non-covalently bound molecules.« less

An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings.

PubMed

Pavanello, Michele; Van Voorhis, Troy; Visscher, Lucas; Neugebauer, Johannes

2013-02-07

Quantum-mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those charge transfer excitations that take place between non-covalently bound molecules. In particular, we present a method that scales linearly with the number of non-covalently bound molecules in the system and is based on a two-pronged approach: The molecular electronic structure of broken-symmetry charge-localized states is obtained with the frozen density embedding formulation of subsystem density-functional theory; subsequently, in a post-SCF calculation, the full-electron Hamiltonian and overlap matrix elements among the charge-localized states are evaluated with an algorithm which takes full advantage of the subsystem DFT density partitioning technique. The method is benchmarked against coupled-cluster calculations and achieves chemical accuracy for the systems considered for intermolecular separations ranging from hydrogen-bond distances to tens of Ångstroms. Numerical examples are provided for molecular clusters comprised of up to 56 non-covalently bound molecules.

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

PubMed

Scemama, Anthony; Renon, Nicolas; Rapacioli, Mathias

2014-06-10

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

Fragment approach to constrained density functional theory calculations using Daubechies wavelets

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

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

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 ofmore » 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.« less

Onset of density-driven instabilities in fractured aquifers

NASA Astrophysics Data System (ADS)

Jafari Raad, Seyed Mostafa; Hassanzadeh, Hassan

2018-04-01

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

Road simulation for four-wheel vehicle whole input power spectral density

NASA Astrophysics Data System (ADS)

Wang, Jiangbo; Qiang, Baomin

2017-05-01

As the vibration of running vehicle mainly comes from road and influence vehicle ride performance. So the road roughness power spectral density simulation has great significance to analyze automobile suspension vibration system parameters and evaluate ride comfort. Firstly, this paper based on the mathematical model of road roughness power spectral density, established the integral white noise road random method. Then in the MATLAB/Simulink environment, according to the research method of automobile suspension frame from simple two degree of freedom single-wheel vehicle model to complex multiple degrees of freedom vehicle model, this paper built the simple single incentive input simulation model. Finally the spectrum matrix was used to build whole vehicle incentive input simulation model. This simulation method based on reliable and accurate mathematical theory and can be applied to the random road simulation of any specified spectral which provides pavement incentive model and foundation to vehicle ride performance research and vibration simulation.

Bonding Properties of Basalt Fiber and Strength Reduction According to Fiber Orientation

PubMed Central

Choi, Jeong-Il; Lee, Bang Yeon

2015-01-01

The basalt fiber is a promising reinforcing fiber because it has a relatively higher tensile strength and a density similar to that of a concrete matrix as well as no corrosion possibility. This study investigated experimentally the bonding properties of basalt fiber with cementitious material as well as the effect of fiber orientation on the tensile strength of basalt fiber for evaluating basalt fiber’s suitability as a reinforcing fiber. Single fiber pullout tests were performed and then the tensile strength of fiber was measured according to fiber orientation. The test results showed that basalt fiber has a strong chemical bond with the cementitious matrix, 1.88 times higher than that of polyvinyl alcohol fibers with it. However, other properties of basalt fiber such as slip-hardening coefficient and strength reduction coefficient were worse than PVA and polyethylene fibers in terms of fiber bridging capacity. Theoretical fiber-bridging curves showed that the basalt fiber reinforcing system has a higher cracking strength than the PVA fiber reinforcing system, but the reinforcing system showed softening behavior after cracking. PMID:28793595

Bonding Properties of Basalt Fiber and Strength Reduction According to Fiber Orientation.

PubMed

Choi, Jeong-Il; Lee, Bang Yeon

2015-09-30

The basalt fiber is a promising reinforcing fiber because it has a relatively higher tensile strength and a density similar to that of a concrete matrix as well as no corrosion possibility. This study investigated experimentally the bonding properties of basalt fiber with cementitious material as well as the effect of fiber orientation on the tensile strength of basalt fiber for evaluating basalt fiber's suitability as a reinforcing fiber. Single fiber pullout tests were performed and then the tensile strength of fiber was measured according to fiber orientation. The test results showed that basalt fiber has a strong chemical bond with the cementitious matrix, 1.88 times higher than that of polyvinyl alcohol fibers with it. However, other properties of basalt fiber such as slip-hardening coefficient and strength reduction coefficient were worse than PVA and polyethylene fibers in terms of fiber bridging capacity. Theoretical fiber-bridging curves showed that the basalt fiber reinforcing system has a higher cracking strength than the PVA fiber reinforcing system, but the reinforcing system showed softening behavior after cracking.

Thermal Pairing in Nuclei

NASA Astrophysics Data System (ADS)

Dang, Nguyen Dinh

2008-04-01

The modified Hartree-Fock-Bogoliubov (MHFB) theory at finite temperature is derived for finite nuclei.1 In the limit of constant pairing parameter, the MHFB theory yields the modified BCS (MBCS) theory.2 These are the microscopic theories that can describe the crossover region at temperature T around the critical value Tc of the BCS superfluid-normal (SN) phase transition. By requiring the unitarity conservation of the particle-density matrix, the derivation of these theories is achieved by constructing a modified quasiparticle density matrix, where the fluctuation of the quasiparticle number is microscopically built in. This matrix can be directly obtained from the usual quasiparticle-density matrix by applying the secondary Bogoliubov transformation, which includes the quasiparticle occupation number. The calculations of the thermal pairing gap, total energy, heat capacity, quasiparticle and pairing correlation functions were carried out within MBCS theory for the Richardson model3 as well as realistic single-particle spectra. The Richardson model under consideration has varying Ω equidistant levels and N particles with a level distant equal to 1 MeV. It is shown that the limitation of the configuration space sets a limiting temperature TM up to which the MBCS theory can be applied. Enlarging the space in the half-filled case (Ω = N) by one valence level (Ω = N + 1) extends TM to a much higher temperature so that the predictions by the MBCS theory can be compared directly with the exact results up to T ~ 4 - 5 MeV even for small N. The MBCS gap does not collapse, but decreases monotonously with increasing T. The total energy and heat capacity predicted by the MBCS theory are closer to the exact results than those predicted by the BCS theory, especially in the region of the SN phase transition predicted within the BCS theory. The discontinuity in the BCS heat capacity at the critical temperature Tc is smoothed out within the MBCS theory, especially for small N, showing the disappearance of SN phase transition in very light systems. With increasing N the peak at Tc in the heat capacity becomes more pronounced, showing a phase-transition-like behavior in heavy systems. The effect of approximated particle-number projection using the Lipkin-Nogami method is also discussed. An application of the MBCS theory to the description of the damping of giant dipole resonances (GDR) in hot nuclei shows that, because of the existence of the pseudo gap, the GDR width remains nearly constant at temperatures up to around 1 MeV in tin isotopes in good agreement with the recent experimental systematic.4

Recombinant antibody production by perfusion cultures of rCHO cells in a depth filter perfusion system.

PubMed

Lee, Joon Chul; Chang, Ho Nam; Oh, Duk Jae

2005-01-01

Recombinant Chinese hamster ovary cells, producing recombinant antibody against the human platelet, were cultivated in a depth filter perfusion system (DFPS). When perfusion cultures with working volume of 1 L were operated at perfusion rates of 5/d and 6/d, volumetric antibody productivities reached values 28 and 34 times higher than that of batch suspension culture in Erlenmeyer flasks and 43 and 53 times higher than that of batch culture in a controlled stirred tank reactor, respectively. Perfusion cultures in the DFPS showed stable antibody production over the whole culture period of up to 20 days. In the DFPS, inoculated cells in suspension were entrapped in a few hours within the depth filter matrix by medium circulation and retained there until the void space of the filter matrix was saturated by the cultured cells. After cells in the depth filter matrix reached saturation, overgrown viable cells at a perfusion rate of 5/d or 6/d were continuously collected into waste medium at a density of 2-4 x 10(5) cells/mL, which resulted in stable operation at high perfusion rates, maintaining values of process parameters such as glucose/lactate concentration, pH, and dissolved oxygen concentration. Because the DFPS overcomes most drawbacks observed with conventional perfusion systems, it is preferable to be used as a key culture system to produce monoclonal antibody stably for a long culture period.

Development and application of a 2-electron reduced density matrix approach to electron transport via molecular junctions

NASA Astrophysics Data System (ADS)

Hoy, Erik P.; Mazziotti, David A.; Seideman, Tamar

2017-11-01

Can an electronic device be constructed using only a single molecule? Since this question was first asked by Aviram and Ratner in the 1970s [Chem. Phys. Lett. 29, 277 (1974)], the field of molecular electronics has exploded with significant experimental advancements in the understanding of the charge transport properties of single molecule devices. Efforts to explain the results of these experiments and identify promising new candidate molecules for molecular devices have led to the development of numerous new theoretical methods including the current standard theoretical approach for studying single molecule charge transport, i.e., the non-equilibrium Green's function formalism (NEGF). By pairing this formalism with density functional theory (DFT), a wide variety of transport problems in molecular junctions have been successfully treated. For some systems though, the conductance and current-voltage curves predicted by common DFT functionals can be several orders of magnitude above experimental results. In addition, since density functional theory relies on approximations to the exact exchange-correlation functional, the predicted transport properties can show significant variation depending on the functional chosen. As a first step to addressing this issue, the authors have replaced density functional theory in the NEGF formalism with a 2-electron reduced density matrix (2-RDM) method, creating a new approach known as the NEGF-RDM method. 2-RDM methods provide a more accurate description of electron correlation compared to density functional theory, and they have lower computational scaling compared to wavefunction based methods of similar accuracy. Additionally, 2-RDM methods are capable of capturing static electron correlation which is untreatable by existing NEGF-DFT methods. When studying dithiol alkane chains and dithiol benzene in model junctions, the authors found that the NEGF-RDM predicts conductances and currents that are 1-2 orders of magnitude below those of B3LYP and M06 DFT functionals. This suggests that the NEGF-RDM method could be a viable alternative to NEGF-DFT for molecular junction calculations.