Japanese supercomputer technology.

PubMed

Buzbee, B L; Ewald, R H; Worlton, W J

1982-12-17

Under the auspices of the Ministry for International Trade and Industry the Japanese have launched a National Superspeed Computer Project intended to produce high-performance computers for scientific computation and a Fifth-Generation Computer Project intended to incorporate and exploit concepts of artificial intelligence. If these projects are successful, which appears likely, advanced economic and military research in the United States may become dependent on access to supercomputers of foreign manufacture.

Semi-empirical calculations of line-shape parameters and their temperature dependences for the ν6 band of CH3D perturbed by N2

NASA Astrophysics Data System (ADS)

Dudaryonok, A. S.; Lavrentieva, N. N.; Buldyreva, J.

2018-06-01

(J, K)-line broadening and shift coefficients with their temperature-dependence characteristics are computed for the perpendicular (ΔK = ±1) ν6 band of the 12CH3D-N2 system. The computations are based on a semi-empirical approach which consists in the use of analytical Anderson-type expressions multiplied by a few-parameter correction factor to account for various deviations from Anderson's theory approximations. A mathematically convenient form of the correction factor is chosen on the basis of experimental rotational dependencies of line widths, and its parameters are fitted on some experimental line widths at 296 K. To get the unknown CH3D polarizability in the excited vibrational state v6 for line-shift calculations, a parametric vibration-state-dependent expression is suggested, with two parameters adjusted on some room-temperature experimental values of line shifts. Having been validated by comparison with available in the literature experimental values for various sub-branches of the band, this approach is used to generate massive data of line-shape parameters for extended ranges of rotational quantum numbers (J up to 70 and K up to 20) typically requested for spectroscopic databases. To obtain the temperature-dependence characteristics of line widths and line shifts, computations are done for various temperatures in the range 200-400 K recommended for HITRAN and least-squares fit procedures are applied. For the case of line widths strong sub-branch dependence with increasing K is observed in the R- and P-branches; for the line shifts such dependence is stated for the Q-branch.

Gate sequence for continuous variable one-way quantum computation

PubMed Central

Su, Xiaolong; Hao, Shuhong; Deng, Xiaowei; Ma, Lingyu; Wang, Meihong; Jia, Xiaojun; Xie, Changde; Peng, Kunchi

2013-01-01

Measurement-based one-way quantum computation using cluster states as resources provides an efficient model to perform computation and information processing of quantum codes. Arbitrary Gaussian quantum computation can be implemented sufficiently by long single-mode and two-mode gate sequences. However, continuous variable gate sequences have not been realized so far due to an absence of cluster states larger than four submodes. Here we present the first continuous variable gate sequence consisting of a single-mode squeezing gate and a two-mode controlled-phase gate based on a six-mode cluster state. The quantum property of this gate sequence is confirmed by the fidelities and the quantum entanglement of two output modes, which depend on both the squeezing and controlled-phase gates. The experiment demonstrates the feasibility of implementing Gaussian quantum computation by means of accessible gate sequences.

Time dependent neural network models for detecting changes of state in complex processes: applications in earth sciences and astronomy.

PubMed

Valdés, Julio J; Bonham-Carter, Graeme

2006-03-01

A computational intelligence approach is used to explore the problem of detecting internal state changes in time dependent processes; described by heterogeneous, multivariate time series with imprecise data and missing values. Such processes are approximated by collections of time dependent non-linear autoregressive models represented by a special kind of neuro-fuzzy neural network. Grid and high throughput computing model mining procedures based on neuro-fuzzy networks and genetic algorithms, generate: (i) collections of models composed of sets of time lag terms from the time series, and (ii) prediction functions represented by neuro-fuzzy networks. The composition of the models and their prediction capabilities, allows the identification of changes in the internal structure of the process. These changes are associated with the alternation of steady and transient states, zones with abnormal behavior, instability, and other situations. This approach is general, and its sensitivity for detecting subtle changes of state is revealed by simulation experiments. Its potential in the study of complex processes in earth sciences and astrophysics is illustrated with applications using paleoclimate and solar data.

Quantum Algorithms for Computational Physics: Volume 3 of Lattice Gas Dynamics

DTIC Science & Technology

2007-01-03

time- dependent state |q(t)〉 of a two- energy level quantum mechanical system, which is a fermionic qubit and is governed by the Schroedinger wave...on-site ket of size 2B |Ψ〉 total system ket of size 2Q 2.2 The quantum state in the number representation From the previous section, a time- dependent ...duration depend on the particular experimental realization, so that the natural coupling along with the program of externally applied pulses together

Acausal measurement-based quantum computing

NASA Astrophysics Data System (ADS)

Morimae, Tomoyuki

2014-07-01

In measurement-based quantum computing, there is a natural "causal cone" among qubits of the resource state, since the measurement angle on a qubit has to depend on previous measurement results in order to correct the effect of by-product operators. If we respect the no-signaling principle, by-product operators cannot be avoided. Here we study the possibility of acausal measurement-based quantum computing by using the process matrix framework [Oreshkov, Costa, and Brukner, Nat. Commun. 3, 1092 (2012), 10.1038/ncomms2076]. We construct a resource process matrix for acausal measurement-based quantum computing restricting local operations to projective measurements. The resource process matrix is an analog of the resource state of the standard causal measurement-based quantum computing. We find that if we restrict local operations to projective measurements the resource process matrix is (up to a normalization factor and trivial ancilla qubits) equivalent to the decorated graph state created from the graph state of the corresponding causal measurement-based quantum computing. We also show that it is possible to consider a causal game whose causal inequality is violated by acausal measurement-based quantum computing.

State-dependent anisotrophy: Comparison of quasi-analytical solutions with stochastic results for steady gravity drainage

USGS Publications Warehouse

Green, Timothy R.; Freyberg, David L.

1995-01-01

Anisotropy in large-scale unsaturated hydraulic conductivity of layered soils changes with the moisture state. Here, state-dependent anisotropy is computed under conditions of large-scale gravity drainage. Soils represented by Gardner's exponential function are perfectly stratified, periodic, and inclined. Analytical integration of Darcy’s law across each layer results in a system of nonlinear equations that is solved iteratively for capillary suction at layer interfaces and for the Darcy flux normal to layering. Computed fluxes and suction profiles are used to determine both upscaled hydraulic conductivity in the principal directions and the corresponding “state-dependent” anisotropy ratio as functions of the mean suction. Three groups of layered soils are analyzed and compared with independent predictions from the stochastic results of Yeh et al. (1985b). The small-perturbation approach predicts appropriate behaviors for anisotropy under nonarid conditions. However, the stochastic results are limited to moderate values of mean suction; this limitation is linked to a Taylor series approximation in terms of a group of statistical and geometric parameters. Two alternative forms of the Taylor series provide upper and lower bounds for the state-dependent anisotropy of relatively dry soils.

A nodally condensed SUPG formulation for free-surface computation of steady-state flows constrained by unilateral contact - Application to rolling

NASA Astrophysics Data System (ADS)

Arora, Shitij; Fourment, Lionel

2018-05-01

In the context of the simulation of industrial hot forming processes, the resultant time-dependent thermo-mechanical multi-field problem (v →,p ,σ ,ɛ ) can be sped up by 10-50 times using the steady-state methods while compared to the conventional incremental methods. Though the steady-state techniques have been used in the past, but only on simple configurations and with structured meshes, and the modern-days problems are in the framework of complex configurations, unstructured meshes and parallel computing. These methods remove time dependency from the equations, but introduce an additional unknown into the problem: the steady-state shape. This steady-state shape x → can be computed as a geometric correction t → on the domain X → by solving the weak form of the steady-state equation v →.n →(t →)=0 using a Streamline Upwind Petrov Galerkin (SUPG) formulation. There exists a strong coupling between the domain shape and the material flow, hence, a two-step fixed point iterative resolution algorithm was proposed that involves (1) the computation of flow field from the resolution of thermo-mechanical equations on a prescribed domain shape and (2) the computation of steady-state shape for an assumed velocity field. The contact equations are introduced in the penalty form both during the flow computation as well as during the free-surface correction. The fact that the contact description is inhomogeneous, i.e., it is defined in the nodal form in the former, and in the weighted residual form in the latter, is assumed to be critical to the convergence of certain problems. Thus, the notion of nodal collocation is invoked in the weak form of the surface correction equation to homogenize the contact coupling. The surface correction algorithm is tested on certain analytical test cases and the contact coupling is tested with some hot rolling problems.

Computer program for predicting creep behavior of bodies of revolution

NASA Technical Reports Server (NTRS)

Adams, R.; Greenbaum, G.

1971-01-01

Computer program, CRAB, uses finite-element method to calculate creep behavior and predict steady-state stresses in an arbitrary body of revolution subjected to a time-dependent axisymmetric load. Creep strains follow a time hardening law and a Prandtl-Reuss stress-strain relationship.

[Pathological gambling and computergame-addiction. Current state of research regarding two subtypes of behavioural addiction].

PubMed

Wölfling, K; Müller, K W

2010-04-01

Behavioral addictions, like pathological gambling and computer game addiction (or internet addiction), have become a growing concern in research and public interest. Currently similarities between behavioral addictions and substance dependency are controversially discussed in the scientific community. Unfortunately a mismatch exists between the large number of people seeking treatment and the small number of scientific studies on pathological gambling and computer game addiction. Prevalence of pathological gambling among the German population is estimated to be 0.2-0.5%. These estimations are comparable to prevalence rates reported for drug dependency. Latest research states that about 3% of German adolescents and young adults are believed to suffer from computer game addiction. Therefore, it is important to enhance investigations regarding the clinical and neuroscientific basis of computer game addiction. This review offers a summary of current results of research regarding pathological gambling and internet addiction. The phenomenological description of these two disorders is meant to allow a deeper understanding of behavioral addictions.

Computation of pH-Dependent Binding Free Energies

PubMed Central

Kim, M. Olivia; McCammon, J. Andrew

2015-01-01

Protein-ligand binding accompanies changes in the surrounding electrostatic environments of the two binding partners and may lead to changes in protonation upon binding. In cases where the complex formation results in a net transfer of protons, the binding process is pH-dependent. However, conventional free energy computations or molecular docking protocols typically employ fixed protonation states for the titratable groups in both binding partners set a priori, which are identical for the free and bound states. In this review, we draw attention to these important yet largely ignored binding-induced protonation changes in protein-ligand association by outlining physical origins and prevalence of the protonation changes upon binding. Following a summary of various theoretical methods for pKa prediction, we discuss the theoretical framework to examine the pH dependence of protein-ligand binding processes. PMID:26202905

Generalized concurrence in boson sampling.

PubMed

Chin, Seungbeom; Huh, Joonsuk

2018-04-17

A fundamental question in linear optical quantum computing is to understand the origin of the quantum supremacy in the physical system. It is found that the multimode linear optical transition amplitudes are calculated through the permanents of transition operator matrices, which is a hard problem for classical simulations (boson sampling problem). We can understand this problem by considering a quantum measure that directly determines the runtime for computing the transition amplitudes. In this paper, we suggest a quantum measure named "Fock state concurrence sum" C S , which is the summation over all the members of "the generalized Fock state concurrence" (a measure analogous to the generalized concurrences of entanglement and coherence). By introducing generalized algorithms for computing the transition amplitudes of the Fock state boson sampling with an arbitrary number of photons per mode, we show that the minimal classical runtime for all the known algorithms directly depends on C S . Therefore, we can state that the Fock state concurrence sum C S behaves as a collective measure that controls the computational complexity of Fock state BS. We expect that our observation on the role of the Fock state concurrence in the generalized algorithm for permanents would provide a unified viewpoint to interpret the quantum computing power of linear optics.

Extended Lagrangian Excited State Molecular Dynamics

DOE PAGES

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

2018-01-09

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

Extended Lagrangian Excited State Molecular Dynamics

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

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

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

Extended Lagrangian Excited State Molecular Dynamics.

PubMed

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

2018-02-13

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

Phase-only modulation of a twisted nematic liquid crystal TV by use of the eigenpolarization states

NASA Astrophysics Data System (ADS)

Pezzanaiti, J. L.; Chipman, R. A.

1993-09-01

Measured eigenpolarization states of an InFocus TVT-6000 liquid crystal television (LCTV) for 0-255 range gray levels are reported. It is shown that the eigenpolarization states remain nearly constant with dependence on gray level for several bias voltage settings. The LCTV eigenpolarization states were computed from Mueller matrix.

Monte Carlo method for computing density of states and quench probability of potential energy and enthalpy landscapes.

PubMed

Mauro, John C; Loucks, Roger J; Balakrishnan, Jitendra; Raghavan, Srikanth

2007-05-21

The thermodynamics and kinetics of a many-body system can be described in terms of a potential energy landscape in multidimensional configuration space. The partition function of such a landscape can be written in terms of a density of states, which can be computed using a variety of Monte Carlo techniques. In this paper, a new self-consistent Monte Carlo method for computing density of states is described that uses importance sampling and a multiplicative update factor to achieve rapid convergence. The technique is then applied to compute the equilibrium quench probability of the various inherent structures (minima) in the landscape. The quench probability depends on both the potential energy of the inherent structure and the volume of its corresponding basin in configuration space. Finally, the methodology is extended to the isothermal-isobaric ensemble in order to compute inherent structure quench probabilities in an enthalpy landscape.

Quasi-static earthquake cycle simulation based on nonlinear viscoelastic finite element analyses

NASA Astrophysics Data System (ADS)

Agata, R.; Ichimura, T.; Hyodo, M.; Barbot, S.; Hori, T.

2017-12-01

To explain earthquake generation processes, simulation methods of earthquake cycles have been studied. For such simulations, the combination of the rate- and state-dependent friction law at the fault plane and the boundary integral method based on Green's function in an elastic half space is widely used (e.g. Hori 2009; Barbot et al. 2012). In this approach, stress change around the fault plane due to crustal deformation can be computed analytically, while the effects of complex physics such as mantle rheology and gravity are generally not taken into account. To consider such effects, we seek to develop an earthquake cycle simulation combining crustal deformation computation based on the finite element (FE) method with the rate- and state-dependent friction law. Since the drawback of this approach is the computational cost associated with obtaining numerical solutions, we adopt a recently developed fast and scalable FE solver (Ichimura et al. 2016), which assumes use of supercomputers, to solve the problem in a realistic time. As in the previous approach, we solve the governing equations consisting of the rate- and state-dependent friction law. In solving the equations, we compute stress changes along the fault plane due to crustal deformation using FE simulation, instead of computing them by superimposing slip response function as in the previous approach. In stress change computation, we take into account nonlinear viscoelastic deformation in the asthenosphere. In the presentation, we will show simulation results in a normative three-dimensional problem, where a circular-shaped velocity-weakening area is set in a square-shaped fault plane. The results with and without nonlinear viscosity in the asthenosphere will be compared. We also plan to apply the developed code to simulate the post-earthquake deformation of a megathrust earthquake, such as the 2011 Tohoku earthquake. Acknowledgment: The results were obtained using the K computer at the RIKEN (Proposal number hp160221).

Bound states in string nets

NASA Astrophysics Data System (ADS)

Schulz, Marc Daniel; Dusuel, Sébastien; Vidal, Julien

2016-11-01

We discuss the emergence of bound states in the low-energy spectrum of the string-net Hamiltonian in the presence of a string tension. In the ladder geometry, we show that a single bound state arises either for a finite tension or in the zero-tension limit depending on the theory considered. In the latter case, we perturbatively compute the binding energy as a function of the total quantum dimension. We also address this issue in the honeycomb lattice where the number of bound states in the topological phase depends on the total quantum dimension. Finally, the internal structure of these bound states is analyzed in the zero-tension limit.

Two-dimensional radiant energy array computers and computing devices

NASA Technical Reports Server (NTRS)

Schaefer, D. H.; Strong, J. P., III (Inventor)

1976-01-01

Two dimensional digital computers and computer devices operate in parallel on rectangular arrays of digital radiant energy optical signal elements which are arranged in ordered rows and columns. Logic gate devices receive two input arrays and provide an output array having digital states dependent only on the digital states of the signal elements of the two input arrays at corresponding row and column positions. The logic devices include an array of photoconductors responsive to at least one of the input arrays for either selectively accelerating electrons to a phosphor output surface, applying potentials to an electroluminescent output layer, exciting an array of discrete radiant energy sources, or exciting a liquid crystal to influence crystal transparency or reflectivity.

Applications of automatic differentiation in computational fluid dynamics

NASA Technical Reports Server (NTRS)

Green, Lawrence L.; Carle, A.; Bischof, C.; Haigler, Kara J.; Newman, Perry A.

1994-01-01

Automatic differentiation (AD) is a powerful computational method that provides for computing exact sensitivity derivatives (SD) from existing computer programs for multidisciplinary design optimization (MDO) or in sensitivity analysis. A pre-compiler AD tool for FORTRAN programs called ADIFOR has been developed. The ADIFOR tool has been easily and quickly applied by NASA Langley researchers to assess the feasibility and computational impact of AD in MDO with several different FORTRAN programs. These include a state-of-the-art three dimensional multigrid Navier-Stokes flow solver for wings or aircraft configurations in transonic turbulent flow. With ADIFOR the user specifies sets of independent and dependent variables with an existing computer code. ADIFOR then traces the dependency path throughout the code, applies the chain rule to formulate derivative expressions, and generates new code to compute the required SD matrix. The resulting codes have been verified to compute exact non-geometric and geometric SD for a variety of cases. in less time than is required to compute the SD matrix using centered divided differences.

The development and validation of a numerical integration method for non-linear viscoelastic modeling

PubMed Central

Ramo, Nicole L.; Puttlitz, Christian M.

2018-01-01

Compelling evidence that many biological soft tissues display both strain- and time-dependent behavior has led to the development of fully non-linear viscoelastic modeling techniques to represent the tissue’s mechanical response under dynamic conditions. Since the current stress state of a viscoelastic material is dependent on all previous loading events, numerical analyses are complicated by the requirement of computing and storing the stress at each step throughout the load history. This requirement quickly becomes computationally expensive, and in some cases intractable, for finite element models. Therefore, we have developed a strain-dependent numerical integration approach for capturing non-linear viscoelasticity that enables calculation of the current stress from a strain-dependent history state variable stored from the preceding time step only, which improves both fitting efficiency and computational tractability. This methodology was validated based on its ability to recover non-linear viscoelastic coefficients from simulated stress-relaxation (six strain levels) and dynamic cyclic (three frequencies) experimental stress-strain data. The model successfully fit each data set with average errors in recovered coefficients of 0.3% for stress-relaxation fits and 0.1% for cyclic. The results support the use of the presented methodology to develop linear or non-linear viscoelastic models from stress-relaxation or cyclic experimental data of biological soft tissues. PMID:29293558

On the fly quantum dynamics of electronic and nuclear wave packets

NASA Astrophysics Data System (ADS)

Komarova, Ksenia G.; Remacle, F.; Levine, R. D.

2018-05-01

Multielectronic states quantum dynamics on a grid is described in a manner motivated by on the fly classical trajectory computations. Non stationary electronic states are prepared by a few cycle laser pulse. The nuclei respond and begin moving. We solve the time dependent Schrödinger equation for the electronic and nuclear dynamics for excitation from the ground electronic state. A satisfactory accuracy is possible using a localized description on a discrete grid. This enables computing on the fly for both the nuclear and electronic dynamics including non-adiabatic couplings. Attosecond dynamics in LiH is used as an example.

Simulation of X-ray absorption spectra with orthogonality constrained density functional theory.

PubMed

Derricotte, Wallace D; Evangelista, Francesco A

2015-06-14

Orthogonality constrained density functional theory (OCDFT) [F. A. Evangelista, P. Shushkov and J. C. Tully, J. Phys. Chem. A, 2013, 117, 7378] is a variational time-independent approach for the computation of electronic excited states. In this work we extend OCDFT to compute core-excited states and generalize the original formalism to determine multiple excited states. Benchmark computations on a set of 13 small molecules and 40 excited states show that unshifted OCDFT/B3LYP excitation energies have a mean absolute error of 1.0 eV. Contrary to time-dependent DFT, OCDFT excitation energies for first- and second-row elements are computed with near-uniform accuracy. OCDFT core excitation energies are insensitive to the choice of the functional and the amount of Hartree-Fock exchange. We show that OCDFT is a powerful tool for the assignment of X-ray absorption spectra of large molecules by simulating the gas-phase near-edge spectrum of adenine and thymine.

Cynicism, anger and cardiovascular reactivity during anger recall and human-computer interaction.

PubMed

Why, Yong Peng; Johnston, Derek W

2008-06-01

Cynicism moderated by interpersonal anger has been found to be related to cardiovascular reactivity. This paper reports two studies; Study 1 used an Anger Recall task, which aroused interpersonal anger, while participants in Study 2 engaged in a multitasking computer task, which aroused non-interpersonal anger via systematic manipulation of the functioning of the computer mouse. The Cynicism by State Anger interaction was significant for blood pressure arousal in Study 2 but not for Study 1: in Study 2, when State Anger was high, cynicism was positively related to blood pressure arousal but when State Anger was low, cynicism was negatively related to blood pressure arousal. For both studies, when State Anger was low, cynicism was positively related to cardiac output arousal and negatively related to vascular arousal. The results suggest that Cynicism-State Anger interaction can be generalised to non-social anger-arousing situations for hemodynamic processes but blood pressure reactivity is task-dependent. The implication for the role of job control and cardiovascular health during human-computer interactions is discussed.

Folding mechanism of β-hairpin trpzip2: heterogeneity, transition state and folding pathways.

PubMed

Xiao, Yi; Chen, Changjun; He, Yi

2009-06-22

We review the studies on the folding mechanism of the beta-hairpin tryptophan zipper 2 (trpzip2) and present some additional computational results to refine the picture of folding heterogeneity and pathways. We show that trpzip2 can have a two-state or a multi-state folding pattern, depending on whether it folds within the native basin or through local state basins on the high-dimensional free energy surface; Trpzip2 can fold along different pathways according to the packing order of tryptophan pairs. We also point out some important problems related to the folding mechanism of trpzip2 that still need clarification, e.g., a wide distribution of the computed conformations for the transition state ensemble.

Amphetamine Exerts Dose-Dependent Changes in Prefrontal Cortex Attractor Dynamics during Working Memory

PubMed Central

Balaguer-Ballester, Emili; Seamans, Jeremy K.; Phillips, Anthony G.; Durstewitz, Daniel

2015-01-01

Modulation of neural activity by monoamine neurotransmitters is thought to play an essential role in shaping computational neurodynamics in the neocortex, especially in prefrontal regions. Computational theories propose that monoamines may exert bidirectional (concentration-dependent) effects on cognition by altering prefrontal cortical attractor dynamics according to an inverted U-shaped function. To date, this hypothesis has not been addressed directly, in part because of the absence of appropriate statistical methods required to assess attractor-like behavior in vivo. The present study used a combination of advanced multivariate statistical, time series analysis, and machine learning methods to assess dynamic changes in network activity from multiple single-unit recordings from the medial prefrontal cortex (mPFC) of rats while the animals performed a foraging task guided by working memory after pretreatment with different doses of d-amphetamine (AMPH), which increases monoamine efflux in the mPFC. A dose-dependent, bidirectional effect of AMPH on neural dynamics in the mPFC was observed. Specifically, a 1.0 mg/kg dose of AMPH accentuated separation between task-epoch-specific population states and convergence toward these states. In contrast, a 3.3 mg/kg dose diminished separation and convergence toward task-epoch-specific population states, which was paralleled by deficits in cognitive performance. These results support the computationally derived hypothesis that moderate increases in monoamine efflux would enhance attractor stability, whereas high frontal monoamine levels would severely diminish it. Furthermore, they are consistent with the proposed inverted U-shaped and concentration-dependent modulation of cortical efficiency by monoamines. PMID:26180194

Computational studies on the excited state properties of citrinin and application in fluorescence analysis

USDA-ARS?s Scientific Manuscript database

Citrinin is a mycotoxin of increasing concern that is produced by fungi associated with maize, red yeast rice, and other agricultural commodities. A comprehensive time-dependent density functional study on the excited state properties of citrinin was conducted to identify parameters for reliable det...

Bifurcation-based adiabatic quantum computation with a nonlinear oscillator network.

PubMed

Goto, Hayato

2016-02-22

The dynamics of nonlinear systems qualitatively change depending on their parameters, which is called bifurcation. A quantum-mechanical nonlinear oscillator can yield a quantum superposition of two oscillation states, known as a Schrödinger cat state, via quantum adiabatic evolution through its bifurcation point. Here we propose a quantum computer comprising such quantum nonlinear oscillators, instead of quantum bits, to solve hard combinatorial optimization problems. The nonlinear oscillator network finds optimal solutions via quantum adiabatic evolution, where nonlinear terms are increased slowly, in contrast to conventional adiabatic quantum computation or quantum annealing, where quantum fluctuation terms are decreased slowly. As a result of numerical simulations, it is concluded that quantum superposition and quantum fluctuation work effectively to find optimal solutions. It is also notable that the present computer is analogous to neural computers, which are also networks of nonlinear components. Thus, the present scheme will open new possibilities for quantum computation, nonlinear science, and artificial intelligence.

Bifurcation-based adiabatic quantum computation with a nonlinear oscillator network

NASA Astrophysics Data System (ADS)

Goto, Hayato

2016-02-01

The dynamics of nonlinear systems qualitatively change depending on their parameters, which is called bifurcation. A quantum-mechanical nonlinear oscillator can yield a quantum superposition of two oscillation states, known as a Schrödinger cat state, via quantum adiabatic evolution through its bifurcation point. Here we propose a quantum computer comprising such quantum nonlinear oscillators, instead of quantum bits, to solve hard combinatorial optimization problems. The nonlinear oscillator network finds optimal solutions via quantum adiabatic evolution, where nonlinear terms are increased slowly, in contrast to conventional adiabatic quantum computation or quantum annealing, where quantum fluctuation terms are decreased slowly. As a result of numerical simulations, it is concluded that quantum superposition and quantum fluctuation work effectively to find optimal solutions. It is also notable that the present computer is analogous to neural computers, which are also networks of nonlinear components. Thus, the present scheme will open new possibilities for quantum computation, nonlinear science, and artificial intelligence.

Dependency graph for code analysis on emerging architectures

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

Shashkov, Mikhail Jurievich; Lipnikov, Konstantin

Direct acyclic dependency (DAG) graph is becoming the standard for modern multi-physics codes.The ideal DAG is the true block-scheme of a multi-physics code. Therefore, it is the convenient object for insitu analysis of the cost of computations and algorithmic bottlenecks related to statistical frequent data motion and dymanical machine state.

Molecular simulation workflows as parallel algorithms: the execution engine of Copernicus, a distributed high-performance computing platform.

PubMed

Pronk, Sander; Pouya, Iman; Lundborg, Magnus; Rotskoff, Grant; Wesén, Björn; Kasson, Peter M; Lindahl, Erik

2015-06-09

Computational chemistry and other simulation fields are critically dependent on computing resources, but few problems scale efficiently to the hundreds of thousands of processors available in current supercomputers-particularly for molecular dynamics. This has turned into a bottleneck as new hardware generations primarily provide more processing units rather than making individual units much faster, which simulation applications are addressing by increasingly focusing on sampling with algorithms such as free-energy perturbation, Markov state modeling, metadynamics, or milestoning. All these rely on combining results from multiple simulations into a single observation. They are potentially powerful approaches that aim to predict experimental observables directly, but this comes at the expense of added complexity in selecting sampling strategies and keeping track of dozens to thousands of simulations and their dependencies. Here, we describe how the distributed execution framework Copernicus allows the expression of such algorithms in generic workflows: dataflow programs. Because dataflow algorithms explicitly state dependencies of each constituent part, algorithms only need to be described on conceptual level, after which the execution is maximally parallel. The fully automated execution facilitates the optimization of these algorithms with adaptive sampling, where undersampled regions are automatically detected and targeted without user intervention. We show how several such algorithms can be formulated for computational chemistry problems, and how they are executed efficiently with many loosely coupled simulations using either distributed or parallel resources with Copernicus.

The near optimality of the stabilizing control in a weakly nonlinear system with state-dependent coefficients

NASA Astrophysics Data System (ADS)

Dmitriev, Mikhail G.; Makarov, Dmitry A.

2016-08-01

We carried out analysis of near optimality of one computationally effective nonlinear stabilizing control built for weakly nonlinear systems with coefficients depending on the state and the formal small parameter. First investigation of that problem was made in [M. G. Dmitriev, and D. A. Makarov, "The suboptimality of stabilizing regulator in a quasi-linear system with state-depended coefficients," in 2016 International Siberian Conference on Control and Communications (SIBCON) Proceedings, National Research University, Moscow, 2016]. In this paper, another optimal control and gain matrix representations were used and theoretical results analogous to cited work above were obtained. Also as in the cited work above the form of quality criterion on which this close-loop control is optimal was constructed.

Probability density of tunneled carrier states near heterojunctions calculated numerically by the scattering method.

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

Wampler, William R.; Myers, Samuel M.; Modine, Normand A.

2017-09-01

The energy-dependent probability density of tunneled carrier states for arbitrarily specified longitudinal potential-energy profiles in planar bipolar devices is numerically computed using the scattering method. Results agree accurately with a previous treatment based on solution of the localized eigenvalue problem, where computation times are much greater. These developments enable quantitative treatment of tunneling-assisted recombination in irradiated heterojunction bipolar transistors, where band offsets may enhance the tunneling effect by orders of magnitude. The calculations also reveal the density of non-tunneled carrier states in spatially varying potentials, and thereby test the common approximation of uniform- bulk values for such densities.

The 1-loop effective potential for the Standard Model in curved spacetime

NASA Astrophysics Data System (ADS)

Markkanen, Tommi; Nurmi, Sami; Rajantie, Arttu; Stopyra, Stephen

2018-06-01

The renormalisation group improved Standard Model effective potential in an arbitrary curved spacetime is computed to one loop order in perturbation theory. The loop corrections are computed in the ultraviolet limit, which makes them independent of the choice of the vacuum state and allows the derivation of the complete set of β-functions. The potential depends on the spacetime curvature through the direct non-minimal Higgs-curvature coupling, curvature contributions to the loop diagrams, and through the curvature dependence of the renormalisation scale. Together, these lead to significant curvature dependence, which needs to be taken into account in cosmological applications, which is demonstrated with the example of vacuum stability in de Sitter space.

Computer Modeling of Non-Isothermal Crystallization

NASA Technical Reports Server (NTRS)

Kelton, K. F.; Narayan, K. Lakshmi; Levine, L. E.; Cull, T. C.; Ray, C. S.

1996-01-01

A realistic computer model for simulating isothermal and non-isothermal phase transformations proceeding by homogeneous and heterogeneous nucleation and interface-limited growth is presented. A new treatment for particle size effects on the crystallization kinetics is developed and is incorporated into the numerical model. Time-dependent nucleation rates, size-dependent growth rates, and surface crystallization are also included. Model predictions are compared with experimental measurements of DSC/DTA peak parameters for the crystallization of lithium disilicate glass as a function of particle size, Pt doping levels, and water content. The quantitative agreement that is demonstrated indicates that the numerical model can be used to extract key kinetic data from easily obtained calorimetric data. The model can also be used to probe nucleation and growth behavior in regimes that are otherwise inaccessible. Based on a fit to data, an earlier prediction that the time-dependent nucleation rate in a DSC/DTA scan can rise above the steady-state value at a temperature higher than the peak in the steady-state rate is demonstrated.

Toward Computational Design of High-Efficiency Photovoltaics from First-Principles

DTIC Science & Technology

2016-08-15

dependence of exciton diffusion in conjugated small molecules, Applied Physics Letters, (04 2014): 0. doi: 10.1063/1.4871303 Guangfen Wu, Zi Li, Xu...principle approach based on the time- dependent density functional theory (TDDFT) to describe exciton states, including energy levels and many-body wave... depends more sensitively on the dimension and crystallinity of the acceptor parallel to the interface than normal to the interface. Reorganization

Photoconduction in amorphous thin films of Se90Sb10-xAgx glassy alloys

NASA Astrophysics Data System (ADS)

Sharma, Suresh Kumar; Shukla, R. K.; Dwivedi, Prabhat K.; Kumar, A.

2017-10-01

The present paper reports the steady state photoconductivity and photosensitivity response of thermally evaporated amorphous thin films of Se90Sb10-xAgx(x = 2, 4, 6, 8, 10). Temperature dependence of dark conductivity is studied and activation energy is calculated for different samples. Temperature dependence of photoconductivity is also studied at different intensities. From temperature dependence of photoconductivity activation energy is computed at different intensities which are found to vary from 0.26 to 0.47 eV. Intensity dependence of photoconductivity has also been studied at different temperatures. These curves are plotted on logarithmic scale and found to be straight lines which show that photoconductivity follows a power law with intensity. Composition dependence of dark conductivity, activation energy of DC conduction and photosensitivity show that these parameters are highly. composition dependent and show a discontinuity at a particular composition when Ag concentration becomes 6 at. %. This is explained in terms of transition from floppy state to mechanically stabilized state at this composition.

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.

Modeling molecule-plasmon interactions using quantized radiation fields within time-dependent electronic structure theory

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

Nascimento, Daniel R.; DePrince, A. Eugene, E-mail: deprince@chem.fsu.edu

2015-12-07

We present a combined cavity quantum electrodynamics/ab initio electronic structure approach for simulating plasmon-molecule interactions in the time domain. The simple Jaynes-Cummings-type model Hamiltonian typically utilized in such simulations is replaced with one in which the molecular component of the coupled system is treated in a fully ab initio way, resulting in a computationally efficient description of general plasmon-molecule interactions. Mutual polarization effects are easily incorporated within a standard ground-state Hartree-Fock computation, and time-dependent simulations carry the same formal computational scaling as real-time time-dependent Hartree-Fock theory. As a proof of principle, we apply this generalized method to the emergence ofmore » a Fano-like resonance in coupled molecule-plasmon systems; this feature is quite sensitive to the nanoparticle-molecule separation and the orientation of the molecule relative to the polarization of the external electric field.« less

Iterative methods for plasma sheath calculations: Application to spherical probe

NASA Technical Reports Server (NTRS)

Parker, L. W.; Sullivan, E. C.

1973-01-01

The computer cost of a Poisson-Vlasov iteration procedure for the numerical solution of a steady-state collisionless plasma-sheath problem depends on: (1) the nature of the chosen iterative algorithm, (2) the position of the outer boundary of the grid, and (3) the nature of the boundary condition applied to simulate a condition at infinity (as in three-dimensional probe or satellite-wake problems). Two iterative algorithms, in conjunction with three types of boundary conditions, are analyzed theoretically and applied to the computation of current-voltage characteristics of a spherical electrostatic probe. The first algorithm was commonly used by physicists, and its computer costs depend primarily on the boundary conditions and are only slightly affected by the mesh interval. The second algorithm is not commonly used, and its costs depend primarily on the mesh interval and slightly on the boundary conditions.

The Montana experience

NASA Technical Reports Server (NTRS)

Dundas, T. R.

1981-01-01

The development and capabilities of the Montana geodata system are discussed. The system is entirely dependent on the state's central data processing facility which serves all agencies and is therefore restricted to batch mode processing. The computer graphics equipment is briefly described along with its application to state lands and township mapping and the production of water quality interval maps.

Computational Studies of pH Sensing Design Principles in Proteins

NASA Astrophysics Data System (ADS)

Garrido Ruiz, Diego

Changes in pH are important regulatory signals for biological function, under physiological and pathological conditions. Recent advances in computer simulations strategies have made the exploration of the effects of charge titrations on protein function possible. In this work, I make use of these strategies to investigate the thermodynamic coupling between conformation and protonation states that give rise to pH-dependent function. As motivation for the rest of the work, I start by presenting a collaborative investigation on a pH-sensing mutant of the EGFR tyrosine kinase common to a set of distinct cancers. From then, I reduce the complexity of the systems under study to build models where exact enumeration of states is possible to inquire about the nature of the couplings between protonation states and conformation. Finally, I discuss detailed simulations of pH-sensing proteins for which I use the expectations and insights generated with simple models to identify and interpret couplings of interest for pH-dependent behavior.

Nonlinear modeling of forced magnetic reconnection in slab geometry with NIMROD

NASA Astrophysics Data System (ADS)

Beidler, M. T.; Callen, J. D.; Hegna, C. C.; Sovinec, C. R.

2017-05-01

The nonlinear, extended-magnetohydrodynamic (MHD) code NIMROD is benchmarked with the theory of time-dependent forced magnetic reconnection induced by small resonant fields in slab geometry in the context of visco-resistive MHD modeling. Linear computations agree with time-asymptotic, linear theory of flow screening of externally applied fields. The inclusion of flow in nonlinear computations can result in mode penetration due to the balance between electromagnetic and viscous forces in the time-asymptotic state, which produces bifurcations from a high-slip state to a low-slip state as the external field is slowly increased. We reproduce mode penetration and unlocking transitions by employing time-dependent externally applied magnetic fields. Mode penetration and unlocking exhibit hysteresis and occur at different magnitudes of applied field. We also establish how nonlinearly determined flow screening of the resonant field is affected by the square of the magnitude of the externally applied field. These results emphasize that the inclusion of nonlinear physics is essential for accurate prediction of the reconnected field in a flowing plasma.

The Fermionic Signature Operator and Hadamard States in the Presence of a Plane Electromagnetic Wave

NASA Astrophysics Data System (ADS)

Finster, Felix; Reintjes, Moritz

2017-05-01

We give a non-perturbative construction of a distinguished state for the quantized Dirac field in Minkowski space in the presence of a time-dependent external field of the form of a plane electromagnetic wave. By explicit computation of the fermionic signature operator, it is shown that the Dirac operator has the strong mass oscillation property. We prove that the resulting fermionic projector state is a Hadamard state.

Lepton-rich cold QCD matter in protoneutron stars

NASA Astrophysics Data System (ADS)

Jiménez, J. C.; Fraga, E. S.

2018-05-01

We investigate protoneutron star matter using the state-of-the-art perturbative equation of state for cold and dense QCD in the presence of a fixed lepton fraction in which both electrons and neutrinos are included. Besides computing the modifications in the equation of state due to the presence of trapped neutrinos, we show that stable strange quark matter has a more restricted parameter space. We also study the possibility of nucleation of unpaired quark matter in the core of protoneutron stars by matching the lepton-rich QCD pressure onto a hadronic equation of state, namely TM1 with trapped neutrinos. Using the inherent dependence of perturbative QCD on the renormalization scale parameter, we provide a measure of the uncertainty in the observables we compute.

Online Activity Levels Are Related to Caffeine Dependency.

PubMed

Phillips, James G; Landhuis, C Erik; Shepherd, Daniel; Ogeil, Rowan P

2016-05-01

Online activity could serve in the future as behavioral markers of emotional states for computer systems (i.e., affective computing). Hence, this study considered relationships between self-reported stimulant use and online study patterns. Sixty-two undergraduate psychology students estimated their daily caffeine use, and this was related to study patterns as tracked by their use of a Learning Management System (Blackboard). Caffeine dependency was associated with less time spent online, lower rates of file access, and fewer online activities completed. Reduced breadth or depth of processing during work/study could be used as a behavioral marker of stimulant use.

Estimation of time- and state-dependent delays and other parameters in functional differential equations

NASA Technical Reports Server (NTRS)

Murphy, K. A.

1988-01-01

A parameter estimation algorithm is developed which can be used to estimate unknown time- or state-dependent delays and other parameters (e.g., initial condition) appearing within a nonlinear nonautonomous functional differential equation. The original infinite dimensional differential equation is approximated using linear splines, which are allowed to move with the variable delay. The variable delays are approximated using linear splines as well. The approximation scheme produces a system of ordinary differential equations with nice computational properties. The unknown parameters are estimated within the approximating systems by minimizing a least-squares fit-to-data criterion. Convergence theorems are proved for time-dependent delays and state-dependent delays within two classes, which say essentially that fitting the data by using approximations will, in the limit, provide a fit to the data using the original system. Numerical test examples are presented which illustrate the method for all types of delay.

Estimation of time- and state-dependent delays and other parameters in functional differential equations

NASA Technical Reports Server (NTRS)

Murphy, K. A.

1990-01-01

A parameter estimation algorithm is developed which can be used to estimate unknown time- or state-dependent delays and other parameters (e.g., initial condition) appearing within a nonlinear nonautonomous functional differential equation. The original infinite dimensional differential equation is approximated using linear splines, which are allowed to move with the variable delay. The variable delays are approximated using linear splines as well. The approximation scheme produces a system of ordinary differential equations with nice computational properties. The unknown parameters are estimated within the approximating systems by minimizing a least-squares fit-to-data criterion. Convergence theorems are proved for time-dependent delays and state-dependent delays within two classes, which say essentially that fitting the data by using approximations will, in the limit, provide a fit to the data using the original system. Numerical test examples are presented which illustrate the method for all types of delay.

A quantum retrograde canon: complete population inversion in n 2-state systems

NASA Astrophysics Data System (ADS)

Padan, Alon; Suchowski, Haim

2018-04-01

We present a novel approach for analytically reducing a family of time-dependent multi-state quantum control problems to two-state systems. The presented method translates between {SU}(2)× {SU}(2) related n 2-state systems and two-state systems, such that the former undergo complete population inversion (CPI) if and only if the latter reach specific states. For even n, the method translates any two-state CPI scheme to a family of CPI schemes in n 2-state systems. In particular, facilitating CPI in a four-state system via real time-dependent nearest-neighbors couplings is reduced to facilitating CPI in a two-level system. Furthermore, we show that the method can be used for operator control, and provide conditions for producing several universal gates for quantum computation as an example. In addition, we indicate a basis for utilizing the method in optimal control problems.

Tight-binding approximations to time-dependent density functional theory — A fast approach for the calculation of electronically excited states

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

Rüger, Robert, E-mail: rueger@scm.com; Department of Theoretical Chemistry, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam; Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Linnéstr. 2, 04103 Leipzig

2016-05-14

We propose a new method of calculating electronically excited states that combines a density functional theory based ground state calculation with a linear response treatment that employs approximations used in the time-dependent density functional based tight binding (TD-DFTB) approach. The new method termed time-dependent density functional theory TD-DFT+TB does not rely on the DFTB parametrization and is therefore applicable to systems involving all combinations of elements. We show that the new method yields UV/Vis absorption spectra that are in excellent agreement with computationally much more expensive TD-DFT calculations. Errors in vertical excitation energies are reduced by a factor of twomore » compared to TD-DFTB.« less

Regression relation for pure quantum states and its implications for efficient computing.

PubMed

Elsayed, Tarek A; Fine, Boris V

2013-02-15

We obtain a modified version of the Onsager regression relation for the expectation values of quantum-mechanical operators in pure quantum states of isolated many-body quantum systems. We use the insights gained from this relation to show that high-temperature time correlation functions in many-body quantum systems can be controllably computed without complete diagonalization of the Hamiltonians, using instead the direct integration of the Schrödinger equation for randomly sampled pure states. This method is also applicable to quantum quenches and other situations describable by time-dependent many-body Hamiltonians. The method implies exponential reduction of the computer memory requirement in comparison with the complete diagonalization. We illustrate the method by numerically computing infinite-temperature correlation functions for translationally invariant Heisenberg chains of up to 29 spins 1/2. Thereby, we also test the spin diffusion hypothesis and find it in a satisfactory agreement with the numerical results. Both the derivation of the modified regression relation and the justification of the computational method are based on the notion of quantum typicality.

Charmonium-nucleon interactions from the time-dependent HAL QCD method

NASA Astrophysics Data System (ADS)

Sugiura, Takuya; Ikeda, Yoichi; Ishii, Noriyoshi

2018-03-01

The charmonium-nucleon effective central interactions have been computed by the time-dependent HAL QCD method. This gives an updated result of a previous study based on the time-independent method, which is now known to be problematic because of the difficulty in achieving the ground-state saturation. We discuss that the result is consistent with the heavy quark symmetry. No bound state is observed from the analysis of the scattering phase shift; however, this shall lead to a future search of the hidden-charm pentaquarks by considering channel-coupling effects.

Computer classification of remotely sensed multispectral image data by extraction and classification of homogeneous objects

NASA Technical Reports Server (NTRS)

Kettig, R. L.

1975-01-01

A method of classification of digitized multispectral images is developed and experimentally evaluated on actual earth resources data collected by aircraft and satellite. The method is designed to exploit the characteristic dependence between adjacent states of nature that is neglected by the more conventional simple-symmetric decision rule. Thus contextual information is incorporated into the classification scheme. The principle reason for doing this is to improve the accuracy of the classification. For general types of dependence this would generally require more computation per resolution element than the simple-symmetric classifier. But when the dependence occurs in the form of redundance, the elements can be classified collectively, in groups, therby reducing the number of classifications required.

The unfolding effects on the protein hydration shell and partial molar volume: a computational study.

PubMed

Del Galdo, Sara; Amadei, Andrea

2016-10-12

In this paper we apply the computational analysis recently proposed by our group to characterize the solvation properties of a native protein in aqueous solution, and to four model aqueous solutions of globular proteins in their unfolded states thus characterizing the protein unfolded state hydration shell and quantitatively evaluating the protein unfolded state partial molar volumes. Moreover, by using both the native and unfolded protein partial molar volumes, we obtain the corresponding variations (unfolding partial molar volumes) to be compared with the available experimental estimates. We also reconstruct the temperature and pressure dependence of the unfolding partial molar volume of Myoglobin dissecting the structural and hydration effects involved in the process.

Bifurcation-based adiabatic quantum computation with a nonlinear oscillator network

PubMed Central

Goto, Hayato

2016-01-01

The dynamics of nonlinear systems qualitatively change depending on their parameters, which is called bifurcation. A quantum-mechanical nonlinear oscillator can yield a quantum superposition of two oscillation states, known as a Schrödinger cat state, via quantum adiabatic evolution through its bifurcation point. Here we propose a quantum computer comprising such quantum nonlinear oscillators, instead of quantum bits, to solve hard combinatorial optimization problems. The nonlinear oscillator network finds optimal solutions via quantum adiabatic evolution, where nonlinear terms are increased slowly, in contrast to conventional adiabatic quantum computation or quantum annealing, where quantum fluctuation terms are decreased slowly. As a result of numerical simulations, it is concluded that quantum superposition and quantum fluctuation work effectively to find optimal solutions. It is also notable that the present computer is analogous to neural computers, which are also networks of nonlinear components. Thus, the present scheme will open new possibilities for quantum computation, nonlinear science, and artificial intelligence. PMID:26899997

Using Brain–Computer Interfaces and Brain-State Dependent Stimulation as Tools in Cognitive Neuroscience

PubMed Central

Jensen, Ole; Bahramisharif, Ali; Oostenveld, Robert; Klanke, Stefan; Hadjipapas, Avgis; Okazaki, Yuka O.; van Gerven, Marcel A. J.

2011-01-01

Large efforts are currently being made to develop and improve online analysis of brain activity which can be used, e.g., for brain–computer interfacing (BCI). A BCI allows a subject to control a device by willfully changing his/her own brain activity. BCI therefore holds the promise as a tool for aiding the disabled and for augmenting human performance. While technical developments obviously are important, we will here argue that new insight gained from cognitive neuroscience can be used to identify signatures of neural activation which reliably can be modulated by the subject at will. This review will focus mainly on oscillatory activity in the alpha band which is strongly modulated by changes in covert attention. Besides developing BCIs for their traditional purpose, they might also be used as a research tool for cognitive neuroscience. There is currently a strong interest in how brain-state fluctuations impact cognition. These state fluctuations are partly reflected by ongoing oscillatory activity. The functional role of the brain state can be investigated by introducing stimuli in real-time to subjects depending on the actual state of the brain. This principle of brain-state dependent stimulation may also be used as a practical tool for augmenting human behavior. In conclusion, new approaches based on online analysis of ongoing brain activity are currently in rapid development. These approaches are amongst others informed by new insight gained from electroencephalography/magnetoencephalography studies in cognitive neuroscience and hold the promise of providing new ways for investigating the brain at work. PMID:21687463

State-Dependent Decoding Algorithms Improve the Performance of a Bidirectional BMI in Anesthetized Rats.

PubMed

De Feo, Vito; Boi, Fabio; Safaai, Houman; Onken, Arno; Panzeri, Stefano; Vato, Alessandro

2017-01-01

Brain-machine interfaces (BMIs) promise to improve the quality of life of patients suffering from sensory and motor disabilities by creating a direct communication channel between the brain and the external world. Yet, their performance is currently limited by the relatively small amount of information that can be decoded from neural activity recorded form the brain. We have recently proposed that such decoding performance may be improved when using state-dependent decoding algorithms that predict and discount the large component of the trial-to-trial variability of neural activity which is due to the dependence of neural responses on the network's current internal state. Here we tested this idea by using a bidirectional BMI to investigate the gain in performance arising from using a state-dependent decoding algorithm. This BMI, implemented in anesthetized rats, controlled the movement of a dynamical system using neural activity decoded from motor cortex and fed back to the brain the dynamical system's position by electrically microstimulating somatosensory cortex. We found that using state-dependent algorithms that tracked the dynamics of ongoing activity led to an increase in the amount of information extracted form neural activity by 22%, with a consequently increase in all of the indices measuring the BMI's performance in controlling the dynamical system. This suggests that state-dependent decoding algorithms may be used to enhance BMIs at moderate computational cost.

A new Gaussian MCTDH program: Implementation and validation on the levels of the water and glycine molecules

NASA Astrophysics Data System (ADS)

Skouteris, D.; Barone, V.

2014-06-01

We report the main features of a new general implementation of the Gaussian Multi-Configuration Time-Dependent Hartree model. The code allows effective computations of time-dependent phenomena, including calculation of vibronic spectra (in one or more electronic states), relative state populations, etc. Moreover, by expressing the Dirac-Frenkel variational principle in terms of an effective Hamiltonian, we are able to provide a new reliable estimate of the representation error. After validating the code on simple one-dimensional systems, we analyze the harmonic and anharmonic vibrational spectra of water and glycine showing that reliable and converged energy levels can be obtained with reasonable computing resources. The data obtained on water and glycine are compared with results of previous calculations using the vibrational second-order perturbation theory method. Additional features and perspectives are also shortly discussed.

Diagonal Born-Oppenheimer correction for coupled-cluster wave-functions

NASA Astrophysics Data System (ADS)

Shamasundar, K. R.

2018-06-01

We examine how geometry-dependent normalisation freedom of electronic wave-functions affects extraction of a meaningful diagonal Born-Oppenheimer correction (DBOC) to the ground-state Born-Oppenheimer potential energy surface (PES). By viewing this freedom as a kind of gauge-freedom, it is shown that DBOC and the resulting associated mass-dependent adiabatic PES are gauge-invariant quantities. A sum-over-states (SOS) formula for DBOC which explicitly exhibits this invariance is derived. A biorthogonal formulation suitable for DBOC computations using standard unnormalised coupled-cluster (CC) wave-functions is presented. This is shown to lead to a biorthogonal version of SOS formula with similar properties. On this basis, different computational schemes for evaluating DBOC using approximate CC wave-functions are derived. One of this agrees with the formula used in the current literature. The connection to adiabatic-to-diabatic transformations in non-adiabatic dynamics is explored and complications arising from biorthogonal nature of CC theory are identified.

A stochastic hybrid systems based framework for modeling dependent failure processes

PubMed Central

Fan, Mengfei; Zeng, Zhiguo; Zio, Enrico; Kang, Rui; Chen, Ying

2017-01-01

In this paper, we develop a framework to model and analyze systems that are subject to dependent, competing degradation processes and random shocks. The degradation processes are described by stochastic differential equations, whereas transitions between the system discrete states are triggered by random shocks. The modeling is, then, based on Stochastic Hybrid Systems (SHS), whose state space is comprised of a continuous state determined by stochastic differential equations and a discrete state driven by stochastic transitions and reset maps. A set of differential equations are derived to characterize the conditional moments of the state variables. System reliability and its lower bounds are estimated from these conditional moments, using the First Order Second Moment (FOSM) method and Markov inequality, respectively. The developed framework is applied to model three dependent failure processes from literature and a comparison is made to Monte Carlo simulations. The results demonstrate that the developed framework is able to yield an accurate estimation of reliability with less computational costs compared to traditional Monte Carlo-based methods. PMID:28231313

A stochastic hybrid systems based framework for modeling dependent failure processes.

PubMed

Fan, Mengfei; Zeng, Zhiguo; Zio, Enrico; Kang, Rui; Chen, Ying

2017-01-01

In this paper, we develop a framework to model and analyze systems that are subject to dependent, competing degradation processes and random shocks. The degradation processes are described by stochastic differential equations, whereas transitions between the system discrete states are triggered by random shocks. The modeling is, then, based on Stochastic Hybrid Systems (SHS), whose state space is comprised of a continuous state determined by stochastic differential equations and a discrete state driven by stochastic transitions and reset maps. A set of differential equations are derived to characterize the conditional moments of the state variables. System reliability and its lower bounds are estimated from these conditional moments, using the First Order Second Moment (FOSM) method and Markov inequality, respectively. The developed framework is applied to model three dependent failure processes from literature and a comparison is made to Monte Carlo simulations. The results demonstrate that the developed framework is able to yield an accurate estimation of reliability with less computational costs compared to traditional Monte Carlo-based methods.

Two-color vibrational, femtosecond, fully resonant electronically enhanced CARS (FREE-CARS) of gas-phase nitric oxide.

PubMed

Stauffer, Hans U; Roy, Sukesh; Schmidt, Jacob B; Wrzesinski, Paul J; Gord, James R

2016-09-28

A resonantly enhanced, two-color, femtosecond time-resolved coherent anti-Stokes Raman scattering (CARS) approach is demonstrated and used to explore the nature of the frequency- and time-dependent signals produced by gas-phase nitric oxide (NO). Through careful selection of the input pulse wavelengths, this fully resonant electronically enhanced CARS (FREE-CARS) scheme allows rovibronic-state-resolved observation of time-dependent rovibrational wavepackets propagating on the vibrationally excited ground-state potential energy surface of this diatomic species. Despite the use of broadband, ultrafast time-resolved input pulses, high spectral resolution of gas-phase rovibronic transitions is observed in the FREE-CARS signal, dictated by the electronic dephasing timescales of these states. Analysis and computational simulation of the time-dependent spectra observed as a function of pump-Stokes and Stokes-probe delays provide insight into the rotationally resolved wavepacket motion observed on the excited-state and vibrationally excited ground-state potential energy surfaces of NO, respectively.

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

The LOCV asymmetric nuclear matter two-body density distributions versus those of FHNC

NASA Astrophysics Data System (ADS)

Tafrihi, Azar

2018-05-01

The theoretical computations of the electron-nucleus scattering can be improved, by employing the asymmetric nuclear matter (ASM) two-body density distributions (TBDD) . But, due to the sophistications of the calculations, the TBDD with arbitrary isospin asymmetry have not yet been computed in the Fermi Hypernetted Chain (FHNC) or the Monte Carlo (MC) approaches. So, in the present work, we intend to find the ASM TBDD, in the states with isospin T, spin S and spin projection Sz, in the Lowest Order Constrained Variational (LOCV) method. It is demonstrated that, at small relative distances, independent of the proton to neutron ratio β, the state-dependent TBDD have a universal shape. Expectedly, it is observed that, at low (high) β values, the nucleons prefer to make a pair in the T = 1(0) states. In addition, the strength of the tensor-dependent correlations is investigated, using the ratio of the TBDD in the TSSz = 010 state with θ = π / 2 and that of θ = 0. The mentioned ratios peak at r ∼ 0 . 9 fm, considering different β values. It is hoped that, the present results could help a better reproduction of the experimental data of the electron-nucleus scattering.

State of the Art of Natural Language Processing

DTIC Science & Technology

1987-11-15

work of Chomsky , Hewlett-Packard, Generalized Phase Structure Grammar . D. Lunar, DARPA speech understanding, Schank’s Conceptual Dependency Theory...of computers that a machine which understood natural languages was highly desirable. It also was evident from the work of Chomsky * and others that...computers. ♦Noam Chomsky , Aspects of the Theory of Syntax (Cambridge, Mass.: MIT Press, 1965). -A- One of the earliest attempts at Natural Language

Flavin Charge Transfer Transitions Assist DNA Photolyase Electron Transfer

NASA Astrophysics Data System (ADS)

Skourtis, Spiros S.; Prytkova, Tatiana; Beratan, David N.

2007-12-01

This contribution describes molecular dynamics, semi-empirical and ab-initio studies of the primary photo-induced electron transfer reaction in DNA photolyase. DNA photolyases are FADH--containing proteins that repair UV-damaged DNA by photo-induced electron transfer. A DNA photolyase recognizes and binds to cyclobutatne pyrimidine dimer lesions of DNA. The protein repairs a bound lesion by transferring an electron to the lesion from FADH-, upon photo-excitation of FADH- with 350-450 nm light. We compute the lowest singlet excited states of FADH- in DNA photolyase using INDO/S configuration interaction, time-dependent density-functional, and time-dependent Hartree-Fock methods. The calculations identify the lowest singlet excited state of FADH- that is populated after photo-excitation and that acts as the electron donor. For this donor state we compute conformationally-averaged tunneling matrix elements to empty electron-acceptor states of a thymine dimer bound to photolyase. The conformational averaging involves different FADH--thymine dimer confromations obtained from molecular dynamics simulations of the solvated protein with a thymine dimer docked in its active site. The tunneling matrix element computations use INDO/S-level Green's function, energy splitting, and Generalized Mulliken-Hush methods. These calculations indicate that photo-excitation of FADH- causes a π→π* charge-transfer transition that shifts electron density to the side of the flavin isoalloxazine ring that is adjacent to the docked thymine dimer. This shift in electron density enhances the FADH--to-dimer electronic coupling, thus inducing rapid electron transfer.

Preliminary testing for the Markov property of the fifteen chromatin states of the Broad Histone Track.

PubMed

Lee, Kyung-Eun; Park, Hyun-Seok

2015-01-01

Epigenetic computational analyses based on Markov chains can integrate dependencies between regions in the genome that are directly adjacent. In this paper, the BED files of fifteen chromatin states of the Broad Histone Track of the ENCODE project are parsed, and comparative nucleotide frequencies of regional chromatin blocks are thoroughly analyzed to detect the Markov property in them. We perform various tests to examine the Markov property embedded in a frequency domain by checking for the presence of the Markov property in the various chromatin states. We apply these tests to each region of the fifteen chromatin states. The results of our simulation indicate that some of the chromatin states possess a stronger Markov property than others. We discuss the significance of our findings in statistical models of nucleotide sequences that are necessary for the computational analysis of functional units in noncoding DNA.

Practical Bayesian tomography

NASA Astrophysics Data System (ADS)

Granade, Christopher; Combes, Joshua; Cory, D. G.

2016-03-01

In recent years, Bayesian methods have been proposed as a solution to a wide range of issues in quantum state and process tomography. State-of-the-art Bayesian tomography solutions suffer from three problems: numerical intractability, a lack of informative prior distributions, and an inability to track time-dependent processes. Here, we address all three problems. First, we use modern statistical methods, as pioneered by Huszár and Houlsby (2012 Phys. Rev. A 85 052120) and by Ferrie (2014 New J. Phys. 16 093035), to make Bayesian tomography numerically tractable. Our approach allows for practical computation of Bayesian point and region estimators for quantum states and channels. Second, we propose the first priors on quantum states and channels that allow for including useful experimental insight. Finally, we develop a method that allows tracking of time-dependent states and estimates the drift and diffusion processes affecting a state. We provide source code and animated visual examples for our methods.

From metadynamics to dynamics.

PubMed

Tiwary, Pratyush; Parrinello, Michele

2013-12-06

Metadynamics is a commonly used and successful enhanced sampling method. By the introduction of a history dependent bias which depends on a restricted number of collective variables it can explore complex free energy surfaces characterized by several metastable states separated by large free energy barriers. Here we extend its scope by introducing a simple yet powerful method for calculating the rates of transition between different metastable states. The method does not rely on a previous knowledge of the transition states or reaction coordinates, as long as collective variables are known that can distinguish between the various stable minima in free energy space. We demonstrate that our method recovers the correct escape rates out of these stable states and also preserves the correct sequence of state-to-state transitions, with minimal extra computational effort needed over ordinary metadynamics. We apply the formalism to three different problems and in each case find excellent agreement with the results of long unbiased molecular dynamics runs.

From Metadynamics to Dynamics

NASA Astrophysics Data System (ADS)

Tiwary, Pratyush; Parrinello, Michele

2013-12-01

Metadynamics is a commonly used and successful enhanced sampling method. By the introduction of a history dependent bias which depends on a restricted number of collective variables it can explore complex free energy surfaces characterized by several metastable states separated by large free energy barriers. Here we extend its scope by introducing a simple yet powerful method for calculating the rates of transition between different metastable states. The method does not rely on a previous knowledge of the transition states or reaction coordinates, as long as collective variables are known that can distinguish between the various stable minima in free energy space. We demonstrate that our method recovers the correct escape rates out of these stable states and also preserves the correct sequence of state-to-state transitions, with minimal extra computational effort needed over ordinary metadynamics. We apply the formalism to three different problems and in each case find excellent agreement with the results of long unbiased molecular dynamics runs.

Emergence of Landauer transport from quantum dynamics: A model Hamiltonian approach

NASA Astrophysics Data System (ADS)

Pal, Partha Pratim; Ramakrishna, S.; Seideman, Tamar

2018-04-01

The Landauer expression for computing current-voltage characteristics in nanoscale devices is efficient but not suited to transient phenomena and a time-dependent current because it is applicable only when the charge carriers transition into a steady flux after an external perturbation. In this article, we construct a very general expression for time-dependent current in an electrode-molecule-electrode arrangement. Utilizing a model Hamiltonian (consisting of the subsystem energy levels and their electronic coupling terms), we propagate the Schrödinger wave function equation to numerically compute the time-dependent population in the individual subsystems. The current in each electrode (defined in terms of the rate of change of the corresponding population) has two components, one due to the charges originating from the same electrode and the other due to the charges initially residing at the other electrode. We derive an analytical expression for the first component and illustrate that it agrees reasonably with its numerical counterpart at early times. Exploiting the unitary evolution of a wavefunction, we construct a more general Landauer style formula and illustrate the emergence of Landauer transport from our simulations without the assumption of time-independent charge flow. Our generalized Landauer formula is valid at all times for models beyond the wide-band limit, non-uniform electrode density of states and for time and energy-dependent electronic coupling between the subsystems. Subsequently, we investigate the ingredients in our model that regulate the onset time scale of this steady state. We compare the performance of our general current expression with the Landauer current for time-dependent electronic coupling. Finally, we comment on the applicability of the Landauer formula to compute hot-electron current arising upon plasmon decoherence.

Emergence of Landauer transport from quantum dynamics: A model Hamiltonian approach.

PubMed

Pal, Partha Pratim; Ramakrishna, S; Seideman, Tamar

2018-04-14

The Landauer expression for computing current-voltage characteristics in nanoscale devices is efficient but not suited to transient phenomena and a time-dependent current because it is applicable only when the charge carriers transition into a steady flux after an external perturbation. In this article, we construct a very general expression for time-dependent current in an electrode-molecule-electrode arrangement. Utilizing a model Hamiltonian (consisting of the subsystem energy levels and their electronic coupling terms), we propagate the Schrödinger wave function equation to numerically compute the time-dependent population in the individual subsystems. The current in each electrode (defined in terms of the rate of change of the corresponding population) has two components, one due to the charges originating from the same electrode and the other due to the charges initially residing at the other electrode. We derive an analytical expression for the first component and illustrate that it agrees reasonably with its numerical counterpart at early times. Exploiting the unitary evolution of a wavefunction, we construct a more general Landauer style formula and illustrate the emergence of Landauer transport from our simulations without the assumption of time-independent charge flow. Our generalized Landauer formula is valid at all times for models beyond the wide-band limit, non-uniform electrode density of states and for time and energy-dependent electronic coupling between the subsystems. Subsequently, we investigate the ingredients in our model that regulate the onset time scale of this steady state. We compare the performance of our general current expression with the Landauer current for time-dependent electronic coupling. Finally, we comment on the applicability of the Landauer formula to compute hot-electron current arising upon plasmon decoherence.

Non-steady state modelling of wheel-rail contact problem

NASA Astrophysics Data System (ADS)

Guiral, A.; Alonso, A.; Baeza, L.; Giménez, J. G.

2013-01-01

Among all the algorithms to solve the wheel-rail contact problem, Kalker's FastSim has become the most useful computation tool since it combines a low computational cost and enough precision for most of the typical railway dynamics problems. However, some types of dynamic problems require the use of a non-steady state analysis. Alonso and Giménez developed a non-stationary method based on FastSim, which provides both, sufficiently accurate results and a low computational cost. However, it presents some limitations; the method is developed for one time-dependent creepage and its accuracy for varying normal forces has not been checked. This article presents the required changes in order to deal with both problems and compares its results with those given by Kalker's Variational Method for rolling contact.

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

Idle waves in high-performance computing

NASA Astrophysics Data System (ADS)

Markidis, Stefano; Vencels, Juris; Peng, Ivy Bo; Akhmetova, Dana; Laure, Erwin; Henri, Pierre

2015-01-01

The vast majority of parallel scientific applications distributes computation among processes that are in a busy state when computing and in an idle state when waiting for information from other processes. We identify the propagation of idle waves through processes in scientific applications with a local information exchange between the two processes. Idle waves are nondispersive and have a phase velocity inversely proportional to the average busy time. The physical mechanism enabling the propagation of idle waves is the local synchronization between two processes due to remote data dependency. This study provides a description of the large number of processes in parallel scientific applications as a continuous medium. This work also is a step towards an understanding of how localized idle periods can affect remote processes, leading to the degradation of global performance in parallel scientific applications.

Evaluation of a Tool for Airborne-Managed In-Trail Approach Spacing

DOT National Transportation Integrated Search

2005-08-01

The Advanced Terminal Area Approach Spacing (ATAAS) tool uses Automatic Dependent Surveillance-Broadcast aircraft state data to compute a speed command for an ATAAS-equipped aircraft to follow and obtain a required time interval behind another aircra...

A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. I. General formalism and application to open-shell states.

PubMed

Miranda, R P; Fisher, A J; Stella, L; Horsfield, A P

2011-06-28

The solution of the time-dependent Schrödinger equation for systems of interacting electrons is generally a prohibitive task, for which approximate methods are necessary. Popular approaches, such as the time-dependent Hartree-Fock (TDHF) approximation and time-dependent density functional theory (TDDFT), are essentially single-configurational schemes. TDHF is by construction incapable of fully accounting for the excited character of the electronic states involved in many physical processes of interest; TDDFT, although exact in principle, is limited by the currently available exchange-correlation functionals. On the other hand, multiconfigurational methods, such as the multiconfigurational time-dependent Hartree-Fock (MCTDHF) approach, provide an accurate description of the excited states and can be systematically improved. However, the computational cost becomes prohibitive as the number of degrees of freedom increases, and thus, at present, the MCTDHF method is only practical for few-electron systems. In this work, we propose an alternative approach which effectively establishes a compromise between efficiency and accuracy, by retaining the smallest possible number of configurations that catches the essential features of the electronic wavefunction. Based on a time-dependent variational principle, we derive the MCTDHF working equation for a multiconfigurational expansion with fixed coefficients and specialise to the case of general open-shell states, which are relevant for many physical processes of interest.

Theoretical studies of electronically excited states

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

Besley, Nicholas A.

2014-10-06

Time-dependent density functional theory is the most widely used quantum chemical method for studying molecules in electronically excited states. However, excited states can also be computed within Kohn-Sham density functional theory by exploiting methods that converge the self-consistent field equations to give excited state solutions. The usefulness of single reference self-consistent field based approaches for studying excited states is demonstrated by considering the calculation of several types of spectroscopy including the infrared spectroscopy of molecules in an electronically excited state, the rovibrational spectrum of the NO-Ar complex, core electron binding energies and the emission spectroscopy of BODIPY in water.

Optoelectronic Reservoir Computing

PubMed Central

Paquot, Y.; Duport, F.; Smerieri, A.; Dambre, J.; Schrauwen, B.; Haelterman, M.; Massar, S.

2012-01-01

Reservoir computing is a recently introduced, highly efficient bio-inspired approach for processing time dependent data. The basic scheme of reservoir computing consists of a non linear recurrent dynamical system coupled to a single input layer and a single output layer. Within these constraints many implementations are possible. Here we report an optoelectronic implementation of reservoir computing based on a recently proposed architecture consisting of a single non linear node and a delay line. Our implementation is sufficiently fast for real time information processing. We illustrate its performance on tasks of practical importance such as nonlinear channel equalization and speech recognition, and obtain results comparable to state of the art digital implementations. PMID:22371825

Buoyancy Suppression in Gases at High Temperatures

NASA Technical Reports Server (NTRS)

Kuczmarski, Maria A.; Gokoglu, Suleyman A.

2005-01-01

The computational fluid dynamics code FLUENT was used to study Rayleigh instability at large temperature differences in a sealed gas-filled enclosure with a cold top surface and a heated bottom wall (Benard problem). Both steady state and transient calculations were performed. The results define the boundaries of instability in a system depending on the geometry, temperature and pressure. It is shown that regardless of how fast the bottom-wall temperature can be ramped up to minimize the time spent in the unstable region of fluid motion, the eventual stability of the system depends on the prevailing final pressure after steady state has been reached. Calculations also show that the final state of the system can be different depending on whether the result is obtained via a steady-state solution or is reached by transient calculations. Changes in the slope of the pressure-versus-time curve are found to be a very good indicator of changes in the flow patterns in the system.

Self-force as probe of internal structure

NASA Astrophysics Data System (ADS)

Isoyama, Soichiro; Poisson, Eric

2012-08-01

The self-force acting on a (scalar or electric) charge held in place outside a massive body contains information about the body’s composition, and can therefore be used as a probe of internal structure. We explore this theme by computing the (scalar or electromagnetic) self-force when the body is a spherical ball of perfect fluid in hydrostatic equilibrium, under the assumption that its rest-mass density and pressure are related by a polytropic equation of state. The body is strongly self-gravitating, and all computations are performed in exact general relativity. The dependence on internal structure is best revealed by expanding the self-force in powers of r-10, with r0 denoting the radial position of the charge outside the body. To the leading order, the self-force scales as r-30 and depends only on the square of the charge and the body’s mass; the leading self-force is universal. The dependence on internal structure is seen at the next order, r-50, through a structure factor that depends on the equation of state. We compute this structure factor for relativistic polytropes, and show that for a fixed mass, it increases linearly with the body’s radius in the case of the scalar self-force, and quadratically with the body’s radius in the case of the electromagnetic self-force. In both cases we find that for a fixed mass and radius, the self-force is smaller if the body is more centrally dense, and larger if the mass density is more uniformly distributed.

TRUMP. Transient & S-State Temperature Distribution

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

Elrod, D.C.; Turner, W.D.

1992-03-03

TRUMP solves a general nonlinear parabolic partial differential equation describing flow in various kinds of potential fields, such as fields of temperature, pressure, or electricity and magnetism; simultaneously, it will solve two additional equations representing, in thermal problems, heat production by decomposition of two reactants having rate constants with a general Arrhenius temperature dependence. Steady-state and transient flow in one, two, or three dimensions are considered in geometrical configurations having simple or complex shapes and structures. Problem parameters may vary with spatial position, time, or primary dependent variables, temperature, pressure, or field strength. Initial conditions may vary with spatial position,more » and among the criteria that may be specified for ending a problem are upper and lower limits on the size of the primary dependent variable, upper limits on the problem time or on the number of time-steps or on the computer time, and attainment of steady state.« less

Steady-State Computation of Constant Rotational Rate Dynamic Stability Derivatives

NASA Technical Reports Server (NTRS)

Park, Michael A.; Green, Lawrence L.

2000-01-01

Dynamic stability derivatives are essential to predicting the open and closed loop performance, stability, and controllability of aircraft. Computational determination of constant-rate dynamic stability derivatives (derivatives of aircraft forces and moments with respect to constant rotational rates) is currently performed indirectly with finite differencing of multiple time-accurate computational fluid dynamics solutions. Typical time-accurate solutions require excessive amounts of computational time to complete. Formulating Navier-Stokes (N-S) equations in a rotating noninertial reference frame and applying an automatic differentiation tool to the modified code has the potential for directly computing these derivatives with a single, much faster steady-state calculation. The ability to rapidly determine static and dynamic stability derivatives by computational methods can benefit multidisciplinary design methodologies and reduce dependency on wind tunnel measurements. The CFL3D thin-layer N-S computational fluid dynamics code was modified for this study to allow calculations on complex three-dimensional configurations with constant rotation rate components in all three axes. These CFL3D modifications also have direct application to rotorcraft and turbomachinery analyses. The modified CFL3D steady-state calculation is a new capability that showed excellent agreement with results calculated by a similar formulation. The application of automatic differentiation to CFL3D allows the static stability and body-axis rate derivatives to be calculated quickly and exactly.

Agent-Based Computational Modeling to Examine How Individual Cell Morphology Affects Dosimetry

EPA Science Inventory

Cell-based models utilizing high-content screening (HCS) data have applications for predictive toxicology. Evaluating concentration-dependent effects on cell fate and state response is a fundamental utilization of HCS data.Although HCS assays may capture quantitative readouts at ...

Photofragmentation of Gas-Phase Lanthanide Cyclopentadienyl Complexes: Experimental and Time-Dependent Excited-State Molecular Dynamics

PubMed Central

2015-01-01

Unimolecular gas-phase laser-photodissociation reaction mechanisms of open-shell lanthanide cyclopentadienyl complexes, Ln(Cp)3 and Ln(TMCp)3, are analyzed from experimental and computational perspectives. The most probable pathways for the photoreactions are inferred from photoionization time-of-flight mass spectrometry (PI-TOF-MS), which provides the sequence of reaction intermediates and the distribution of final products. Time-dependent excited-state molecular dynamics (TDESMD) calculations provide insight into the electronic mechanisms for the individual steps of the laser-driven photoreactions for Ln(Cp)3. Computational analysis correctly predicts several key reaction products as well as the observed branching between two reaction pathways: (1) ligand ejection and (2) ligand cracking. Simulations support our previous assertion that both reaction pathways are initiated via a ligand-to-metal charge-transfer (LMCT) process. For the more complex chemistry of the tetramethylcyclopentadienyl complexes Ln(TMCp)3, TMESMD is less tractable, but computational geometry optimization reveals the structures of intermediates deduced from PI-TOF-MS, including several classic “tuck-in” structures and products of Cp ring expansion. The results have important implications for metal–organic catalysis and laser-assisted metal–organic chemical vapor deposition (LCVD) of insulators with high dielectric constants. PMID:24910492

A Robust and Fast Method to Compute Shallow States without Adjustable Parameters: Simulations for a Silicon-Based Qubit

NASA Astrophysics Data System (ADS)

Debernardi, Alberto; Fanciulli, Marco

Within the framework of the envelope function approximation we have computed - without adjustable parameters and with a reduced computational effort due to analytical expression of relevant Hamiltonian terms - the energy levels of the shallow P impurity in silicon and the hyperfine and superhyperfine splitting of the ground state. We have studied the dependence of these quantities on the applied external electric field along the [001] direction. Our results reproduce correctly the experimental splitting of the impurity ground states detected at zero electric field and provide reliable predictions for values of the field where experimental data are lacking. Further, we have studied the effect of confinement of a shallow state of a P atom at the center of a spherical Si-nanocrystal embedded in a SiO2 matrix. In our simulations the valley-orbit interaction of a realistically screened Coulomb potential and of the core potential are included exactly, within the numerical accuracy due to the use of a finite basis set, while band-anisotropy effects are taken into account within the effective-mass approximation.

A thermodynamic study of Abeta(16-21) dissociation from a fibril using computer simulations

NASA Astrophysics Data System (ADS)

Dias, Cristiano; Mahmoudinobar, Farbod; Su, Zhaoqian

Here, I will discuss recent all-atom molecular dynamics simulations with explicit water in which we studied the thermodynamic properties of Abeta(16-21) dissociation from an amyloid fibril. Changes in thermodynamics quantities, e.g., entropy, enthalpy, and volume, are computed from the temperature dependence of the free-energy computed using the umbrella sampling method. We find similarities and differences between the thermodynamics of peptide dissociation and protein unfolding. Similarly to protein unfolding, Abeta(16-21) dissociation is characterized by an unfavorable change in enthalpy, a favorable change in the entropic energy, and an increase in the heat capacity. A main difference is that peptide dissociation is characterized by a weak enthalpy-entropy compensation. We characterize dock and lock states of the peptide based on the solvent accessible surface area. The Lennard-Jones energy of the system is observed to increase continuously in lock and dock states as the peptide dissociates. The electrostatic energy increases in the lock state and it decreases in the dock state as the peptide dissociates. These results will be discussed as well as their implication for fibril growth.

Towards implementation of cellular automata in Microbial Fuel Cells.

PubMed

Tsompanas, Michail-Antisthenis I; Adamatzky, Andrew; Sirakoulis, Georgios Ch; Greenman, John; Ieropoulos, Ioannis

2017-01-01

The Microbial Fuel Cell (MFC) is a bio-electrochemical transducer converting waste products into electricity using microbial communities. Cellular Automaton (CA) is a uniform array of finite-state machines that update their states in discrete time depending on states of their closest neighbors by the same rule. Arrays of MFCs could, in principle, act as massive-parallel computing devices with local connectivity between elementary processors. We provide a theoretical design of such a parallel processor by implementing CA in MFCs. We have chosen Conway's Game of Life as the 'benchmark' CA because this is the most popular CA which also exhibits an enormously rich spectrum of patterns. Each cell of the Game of Life CA is realized using two MFCs. The MFCs are linked electrically and hydraulically. The model is verified via simulation of an electrical circuit demonstrating equivalent behaviours. The design is a first step towards future implementations of fully autonomous biological computing devices with massive parallelism. The energy independence of such devices counteracts their somewhat slow transitions-compared to silicon circuitry-between the different states during computation.

Towards implementation of cellular automata in Microbial Fuel Cells

PubMed Central

Adamatzky, Andrew; Sirakoulis, Georgios Ch.; Greenman, John; Ieropoulos, Ioannis

2017-01-01

The Microbial Fuel Cell (MFC) is a bio-electrochemical transducer converting waste products into electricity using microbial communities. Cellular Automaton (CA) is a uniform array of finite-state machines that update their states in discrete time depending on states of their closest neighbors by the same rule. Arrays of MFCs could, in principle, act as massive-parallel computing devices with local connectivity between elementary processors. We provide a theoretical design of such a parallel processor by implementing CA in MFCs. We have chosen Conway’s Game of Life as the ‘benchmark’ CA because this is the most popular CA which also exhibits an enormously rich spectrum of patterns. Each cell of the Game of Life CA is realized using two MFCs. The MFCs are linked electrically and hydraulically. The model is verified via simulation of an electrical circuit demonstrating equivalent behaviours. The design is a first step towards future implementations of fully autonomous biological computing devices with massive parallelism. The energy independence of such devices counteracts their somewhat slow transitions—compared to silicon circuitry—between the different states during computation. PMID:28498871

Temperature and field-dependent transport measurements in continuously tunable tantalum oxide memristors expose the dominant state variable

NASA Astrophysics Data System (ADS)

Graves, Catherine E.; Dávila, Noraica; Merced-Grafals, Emmanuelle J.; Lam, Si-Ty; Strachan, John Paul; Williams, R. Stanley

2017-03-01

Applications of memristor devices are quickly moving beyond computer memory to areas of analog and neuromorphic computation. These applications require the design of devices with different characteristics from binary memory, such as a large tunable range of conductance. A complete understanding of the conduction mechanisms and their corresponding state variable(s) is crucial for optimizing performance and designs in these applications. Here we present measurements of low bias I-V characteristics of 6 states in a Ta/ tantalum-oxide (TaOx)/Pt memristor spanning over 2 orders of magnitude in conductance and temperatures from 100 K to 500 K. Our measurements show that the 300 K device conduction is dominated by a temperature-insensitive current that varies with non-volatile memristor state, with an additional leakage contribution from a thermally-activated current channel that is nearly independent of the memristor state. We interpret these results with a parallel conduction model of Mott hopping and Schottky emission channels, fitting the voltage and temperature dependent experimental data for all memristor states with only two free parameters. The memristor conductance is linearly correlated with N, the density of electrons near EF participating in the Mott hopping conduction, revealing N to be the dominant state variable for low bias conduction in this system. Finally, we show that the Mott hopping sites can be ascribed to oxygen vacancies, where the local oxygen vacancy density responsible for critical hopping pathways controls the memristor conductance.

Numerical solution of the incompressible Navier-Stokes equations. Ph.D. Thesis - Stanford Univ., Mar. 1989

NASA Technical Reports Server (NTRS)

Rogers, Stuart E.

1990-01-01

The current work is initiated in an effort to obtain an efficient, accurate, and robust algorithm for the numerical solution of the incompressible Navier-Stokes equations in two- and three-dimensional generalized curvilinear coordinates for both steady-state and time-dependent flow problems. This is accomplished with the use of the method of artificial compressibility and a high-order flux-difference splitting technique for the differencing of the convective terms. Time accuracy is obtained in the numerical solutions by subiterating the equations in psuedo-time for each physical time step. The system of equations is solved with a line-relaxation scheme which allows the use of very large pseudo-time steps leading to fast convergence for steady-state problems as well as for the subiterations of time-dependent problems. Numerous laminar test flow problems are computed and presented with a comparison against analytically known solutions or experimental results. These include the flow in a driven cavity, the flow over a backward-facing step, the steady and unsteady flow over a circular cylinder, flow over an oscillating plate, flow through a one-dimensional inviscid channel with oscillating back pressure, the steady-state flow through a square duct with a 90 degree bend, and the flow through an artificial heart configuration with moving boundaries. An adequate comparison with the analytical or experimental results is obtained in all cases. Numerical comparisons of the upwind differencing with central differencing plus artificial dissipation indicates that the upwind differencing provides a much more robust algorithm, which requires significantly less computing time. The time-dependent problems require on the order of 10 to 20 subiterations, indicating that the elliptical nature of the problem does require a substantial amount of computing effort.

On bound-states of the Gross Neveu model with massive fundamental fermions

NASA Astrophysics Data System (ADS)

Frishman, Yitzhak; Sonnenschein, Jacob

2018-01-01

In the search for QFT's that admit boundstates, we reinvestigate the two dimensional Gross-Neveu model, but with massive fermions. By computing the self-energy for the auxiliary boundstate field and the effective potential, we show that there are no bound states around the lowest minimum, but there is a meta-stable bound state around the other minimum, a local one. The latter decays by tunneling. We determine the dependence of its lifetime on the fermion mass and coupling constant.

An Automated Technique for Estimating Daily Precipitation over the State of Virginia

NASA Technical Reports Server (NTRS)

Follansbee, W. A.; Chamberlain, L. W., III

1981-01-01

Digital IR and visible imagery obtained from a geostationary satellite located over the equator at 75 deg west latitude were provided by NASA and used to obtain a linear relationship between cloud top temperature and hourly precipitation. Two computer programs written in FORTRAN were used. The first program computes the satellite estimate field from the hourly digital IR imagery. The second program computes the final estimate for the entire state area by comparing five preliminary estimates of 24 hour precipitation with control raingage readings and determining which of the five methods gives the best estimate for the day. The final estimate is then produced by incorporating control gage readings into the winning method. In presenting reliable precipitation estimates for every cell in Virginia in near real time on a daily on going basis, the techniques require on the order of 125 to 150 daily gage readings by dependable, highly motivated observers distributed as uniformly as feasible across the state.

Low-Latency Digital Signal Processing for Feedback and Feedforward in Quantum Computing and Communication

NASA Astrophysics Data System (ADS)

Salathé, Yves; Kurpiers, Philipp; Karg, Thomas; Lang, Christian; Andersen, Christian Kraglund; Akin, Abdulkadir; Krinner, Sebastian; Eichler, Christopher; Wallraff, Andreas

2018-03-01

Quantum computing architectures rely on classical electronics for control and readout. Employing classical electronics in a feedback loop with the quantum system allows us to stabilize states, correct errors, and realize specific feedforward-based quantum computing and communication schemes such as deterministic quantum teleportation. These feedback and feedforward operations are required to be fast compared to the coherence time of the quantum system to minimize the probability of errors. We present a field-programmable-gate-array-based digital signal processing system capable of real-time quadrature demodulation, a determination of the qubit state, and a generation of state-dependent feedback trigger signals. The feedback trigger is generated with a latency of 110 ns with respect to the timing of the analog input signal. We characterize the performance of the system for an active qubit initialization protocol based on the dispersive readout of a superconducting qubit and discuss potential applications in feedback and feedforward algorithms.

Stereocontrol of attosecond time-scale electron dynamics in ABCU using ultrafast laser pulses: a computational study.

PubMed

Mignolet, B; Gijsbertsen, A; Vrakking, M J J; Levine, R D; Remacle, F

2011-05-14

The attosecond time-scale electronic dynamics induced by an ultrashort laser pulse is computed using a multi configuration time dependent approach in ABCU (C(10)H(19)N), a medium size polyatomic molecule with a rigid cage geometry. The coupling between the electronic states induced by the strong pulse is included in the many electron Hamiltonian used to compute the electron dynamics. We show that it is possible to implement control of the electron density stereodynamics in this medium size molecule by varying the characteristics of the laser pulse, for example by polarizing the electric field either along the N-C axis of the cage, or in the plane perpendicular to it. The excitation produces an oscillatory, non-stationary, electronic state that exhibits localization of the electron density in different parts of the molecule both during and after the pulse. The coherent oscillations of the non-stationary electronic state are also demonstrated through the alternation of the dipole moment of the molecule.

An extrapolation scheme for solid-state NMR chemical shift calculations

NASA Astrophysics Data System (ADS)

Nakajima, Takahito

2017-06-01

Conventional quantum chemical and solid-state physical approaches include several problems to accurately calculate solid-state nuclear magnetic resonance (NMR) properties. We propose a reliable computational scheme for solid-state NMR chemical shifts using an extrapolation scheme that retains the advantages of these approaches but reduces their disadvantages. Our scheme can satisfactorily yield solid-state NMR magnetic shielding constants. The estimated values have only a small dependence on the low-level density functional theory calculation with the extrapolation scheme. Thus, our approach is efficient because the rough calculation can be performed in the extrapolation scheme.

A THREE-DIMENSIONAL AIR FLOW MODEL FOR SOIL VENTING: SUPERPOSITION OF ANLAYTICAL FUNCTIONS

EPA Science Inventory

A three-dimensional computer model was developed for the simulation of the soil-air pressure distribution at steady state and specific discharge vectors during soil venting with multiple wells in unsaturated soil. The Kirchhoff transformation of dependent variables and coordinate...

Decoherence induced deformation of the ground state in adiabatic quantum computation.

PubMed

Deng, Qiang; Averin, Dmitri V; Amin, Mohammad H; Smith, Peter

2013-01-01

Despite more than a decade of research on adiabatic quantum computation (AQC), its decoherence properties are still poorly understood. Many theoretical works have suggested that AQC is more robust against decoherence, but a quantitative relation between its performance and the qubits' coherence properties, such as decoherence time, is still lacking. While the thermal excitations are known to be important sources of errors, they are predominantly dependent on temperature but rather insensitive to the qubits' coherence. Less understood is the role of virtual excitations, which can also reduce the ground state probability even at zero temperature. Here, we introduce normalized ground state fidelity as a measure of the decoherence-induced deformation of the ground state due to virtual transitions. We calculate the normalized fidelity perturbatively at finite temperatures and discuss its relation to the qubits' relaxation and dephasing times, as well as its projected scaling properties.

Decoherence induced deformation of the ground state in adiabatic quantum computation

PubMed Central

Deng, Qiang; Averin, Dmitri V.; Amin, Mohammad H.; Smith, Peter

2013-01-01

Despite more than a decade of research on adiabatic quantum computation (AQC), its decoherence properties are still poorly understood. Many theoretical works have suggested that AQC is more robust against decoherence, but a quantitative relation between its performance and the qubits' coherence properties, such as decoherence time, is still lacking. While the thermal excitations are known to be important sources of errors, they are predominantly dependent on temperature but rather insensitive to the qubits' coherence. Less understood is the role of virtual excitations, which can also reduce the ground state probability even at zero temperature. Here, we introduce normalized ground state fidelity as a measure of the decoherence-induced deformation of the ground state due to virtual transitions. We calculate the normalized fidelity perturbatively at finite temperatures and discuss its relation to the qubits' relaxation and dephasing times, as well as its projected scaling properties. PMID:23528821

Initial state q q g correlations as a background for the chiral magnetic effect in collision of small systems

DOE PAGES

Kovner, Alex; Lublinsky, Michael; Skokov, Vladimir

2017-11-13

Motivated by understanding the background to chiral magnetic effect in proton-nucleus collisions from first principles, we compute the three particle correlation in the projectile wave function. We extract the correlations between two quarks and one gluon in the framework of the color glass condensate. This is related to the same-charge correlation of the conventional observable for the chiral magnetic effect. We show that there are two different contributions to this correlation function. One contribution is rapidity-independent and as such can be identified with the pedestal; while the other displays rather strong rapidity dependence. The pedestal contribution and the rapidity-dependent contributionmore » at large rapidity separation between the two quarks result in the negative same charge correlations, while at small rapidity separation the second contribution changes sign. We argue that the computed initial state correlations might be partially responsible for the experimentally observed signal in proton-nucleus collisions.« less

Final Technical Report [Scalable methods for electronic excitations and optical responses of nanostructures: mathematics to algorithms to observables

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

Saad, Yousef

2014-03-19

The master project under which this work is funded had as its main objective to develop computational methods for modeling electronic excited-state and optical properties of various nanostructures. The specific goals of the computer science group were primarily to develop effective numerical algorithms in Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TDDFT). There were essentially four distinct stated objectives. The first objective was to study and develop effective numerical algorithms for solving large eigenvalue problems such as those that arise in Density Functional Theory (DFT) methods. The second objective was to explore so-called linear scaling methods ormore » Methods that avoid diagonalization. The third was to develop effective approaches for Time-Dependent DFT (TDDFT). Our fourth and final objective was to examine effective solution strategies for other problems in electronic excitations, such as the GW/Bethe-Salpeter method, and quantum transport problems.« less

Initial state q q g correlations as a background for the chiral magnetic effect in collision of small systems

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

Kovner, Alex; Lublinsky, Michael; Skokov, Vladimir

Motivated by understanding the background to chiral magnetic effect in proton-nucleus collisions from first principles, we compute the three particle correlation in the projectile wave function. We extract the correlations between two quarks and one gluon in the framework of the color glass condensate. This is related to the same-charge correlation of the conventional observable for the chiral magnetic effect. We show that there are two different contributions to this correlation function. One contribution is rapidity-independent and as such can be identified with the pedestal; while the other displays rather strong rapidity dependence. The pedestal contribution and the rapidity-dependent contributionmore » at large rapidity separation between the two quarks result in the negative same charge correlations, while at small rapidity separation the second contribution changes sign. We argue that the computed initial state correlations might be partially responsible for the experimentally observed signal in proton-nucleus collisions.« less

Initial state q q g correlations as a background for the chiral magnetic effect in collision of small systems

NASA Astrophysics Data System (ADS)

Kovner, Alex; Lublinsky, Michael; Skokov, Vladimir

2017-11-01

Motivated by understanding the background to chiral magnetic effect in proton-nucleus collisions from first principles, we compute the three particle correlation in the projectile wave function. We extract the correlations between two quarks and one gluon in the framework of the color glass condensate. This is related to the same-charge correlation of the conventional observable for the chiral magnetic effect. We show that there are two different contributions to this correlation function. One contribution is rapidity-independent and as such can be identified with the pedestal; while the other displays rather strong rapidity dependence. The pedestal contribution and the rapidity-dependent contribution at large rapidity separation between the two quarks result in the negative same charge correlations, while at small rapidity separation the second contribution changes sign. We argue that the computed initial state correlations might be partially responsible for the experimentally observed signal in proton-nucleus collisions.

The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the x-ray emission spectroscopy of transition metal complexes.

PubMed

Roper, Ian P E; Besley, Nicholas A

2016-03-21

The simulation of X-ray emission spectra of transition metal complexes with time-dependent density functional theory (TDDFT) is investigated. X-ray emission spectra can be computed within TDDFT in conjunction with the Tamm-Dancoff approximation by using a reference determinant with a vacancy in the relevant core orbital, and these calculations can be performed using the frozen orbital approximation or with the relaxation of the orbitals of the intermediate core-ionised state included. Both standard exchange-correlation functionals and functionals specifically designed for X-ray emission spectroscopy are studied, and it is shown that the computed spectral band profiles are sensitive to the exchange-correlation functional used. The computed intensities of the spectral bands can be rationalised by considering the metal p orbital character of the valence molecular orbitals. To compute X-ray emission spectra with the correct energy scale allowing a direct comparison with experiment requires the relaxation of the core-ionised state to be included and the use of specifically designed functionals with increased amounts of Hartree-Fock exchange in conjunction with high quality basis sets. A range-corrected functional with increased Hartree-Fock exchange in the short range provides transition energies close to experiment and spectral band profiles that have a similar accuracy to those from standard functionals.

Stimulus-Dependent State Transition between Synchronized Oscillation and Randomly Repetitive Burst in a Model Cerebellar Granular Layer

PubMed Central

Tanaka, Shigeru; Nagao, Soichi; Nishino, Tetsuro

2011-01-01

Information processing of the cerebellar granular layer composed of granule and Golgi cells is regarded as an important first step toward the cerebellar computation. Our previous theoretical studies have shown that granule cells can exhibit random alternation between burst and silent modes, which provides a basis of population representation of the passage-of-time (POT) from the onset of external input stimuli. On the other hand, another computational study has reported that granule cells can exhibit synchronized oscillation of activity, as consistent with observed oscillation in local field potential recorded from the granular layer while animals keep still. Here we have a question of whether an identical network model can explain these distinct dynamics. In the present study, we carried out computer simulations based on a spiking network model of the granular layer varying two parameters: the strength of a current injected to granule cells and the concentration of Mg2+ which controls the conductance of NMDA channels assumed on the Golgi cell dendrites. The simulations showed that cells in the granular layer can switch activity states between synchronized oscillation and random burst-silent alternation depending on the two parameters. For higher Mg2+ concentration and a weaker injected current, granule and Golgi cells elicited spikes synchronously (synchronized oscillation state). In contrast, for lower Mg2+ concentration and a stronger injected current, those cells showed the random burst-silent alternation (POT-representing state). It is suggested that NMDA channels on the Golgi cell dendrites play an important role for determining how the granular layer works in response to external input. PMID:21779155

An investigation of several numerical procedures for time-asymptotic compressible Navier-Stokes solutions

NASA Technical Reports Server (NTRS)

Rudy, D. H.; Morris, D. J.; Blanchard, D. K.; Cooke, C. H.; Rubin, S. G.

1975-01-01

The status of an investigation of four numerical techniques for the time-dependent compressible Navier-Stokes equations is presented. Results for free shear layer calculations in the Reynolds number range from 1000 to 81000 indicate that a sequential alternating-direction implicit (ADI) finite-difference procedure requires longer computing times to reach steady state than a low-storage hopscotch finite-difference procedure. A finite-element method with cubic approximating functions was found to require excessive computer storage and computation times. A fourth method, an alternating-direction cubic spline technique which is still being tested, is also described.

Noise-constrained switching times for heteroclinic computing

NASA Astrophysics Data System (ADS)

Neves, Fabio Schittler; Voit, Maximilian; Timme, Marc

2017-03-01

Heteroclinic computing offers a novel paradigm for universal computation by collective system dynamics. In such a paradigm, input signals are encoded as complex periodic orbits approaching specific sequences of saddle states. Without inputs, the relevant states together with the heteroclinic connections between them form a network of states—the heteroclinic network. Systems of pulse-coupled oscillators or spiking neurons naturally exhibit such heteroclinic networks of saddles, thereby providing a substrate for general analog computations. Several challenges need to be resolved before it becomes possible to effectively realize heteroclinic computing in hardware. The time scales on which computations are performed crucially depend on the switching times between saddles, which in turn are jointly controlled by the system's intrinsic dynamics and the level of external and measurement noise. The nonlinear dynamics of pulse-coupled systems often strongly deviate from that of time-continuously coupled (e.g., phase-coupled) systems. The factors impacting switching times in pulse-coupled systems are still not well understood. Here we systematically investigate switching times in dependence of the levels of noise and intrinsic dissipation in the system. We specifically reveal how local responses to pulses coact with external noise. Our findings confirm that, like in time-continuous phase-coupled systems, piecewise-continuous pulse-coupled systems exhibit switching times that transiently increase exponentially with the number of switches up to some order of magnitude set by the noise level. Complementarily, we show that switching times may constitute a good predictor for the computation reliability, indicating how often an input signal must be reiterated. By characterizing switching times between two saddles in conjunction with the reliability of a computation, our results provide a first step beyond the coding of input signal identities toward a complementary coding for the intensity of those signals. The results offer insights on how future heteroclinic computing systems may operate under natural, and thus noisy, conditions.

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

Bhattacharyya, Swarnendu, E-mail: swarnendu.bhattacharyya@ch.tum.de; Domcke, Wolfgang, E-mail: wolfgang.domcke@ch.tum.de; Dai, Zuyang

A diabatic three-sheeted six-dimensional potential-energy surface has been constructed for the ground state and the lowest excited state of the PH{sub 3}{sup +} cation. Coupling terms of Jahn-Teller and pseudo-Jahn-Teller origin up to eighth order had to be included to describe the pronounced anharmonicity of the surface due to multiple conical intersections. The parameters of the diabatic Hamiltonian have been optimized by fitting the eigenvalues of the potential-energy matrix to ab initio data calculated at the CASSCF/MRCI level employing the correlation-consistent triple-ζ basis. The theoretical photoelectron spectrum of phosphine and the non-adiabatic nuclear dynamics of the phosphine cation have beenmore » computed by propagating nuclear wave packets with the multiconfiguration time-dependent Hartree method. The theoretical photoelectron bands obtained by Fourier transformation of the autocorrelation function agree well with the experimental results. It is shown that the ultrafast non-radiative decay dynamics of the first excited state of PH{sub 3}{sup +} is dominated by the exceptionally strong Jahn-Teller coupling of the asymmetric bending vibrational mode together with a hyperline of conical intersections with the electronic ground state induced by the umbrella mode. Time-dependent population probabilities have been computed for the three adiabatic electronic states. The non-adiabatic Jahn-Teller dynamics within the excited state takes place within ≈5 fs. Almost 80% of the excited-state population decay to the ground state within about 10 fs. The wave packets become highly complex and delocalized after 20 fs and no further significant transfer of electronic population seems to occur up to 100 fs propagation time.« less

Valley dependent g-factor anisotropy in Silicon quantum dots

NASA Astrophysics Data System (ADS)

Ferdous, Rifat; Kawakami, Erika; Scarlino, Pasquale; Nowak, Michal; Klimeck, Gerhard; Friesen, Mark; Coppersmith, Susan N.; Eriksson, Mark A.; Vandersypen, Lieven M. K.; Rahman, Rajib

Silicon (Si) quantum dots (QD) provide a promising platform for a spin based quantum computer, because of the exceptionally long spin coherence times in Si and the existing industrial infrastructure. Due to the presence of an interface and a vertical electric field, the two lowest energy states of a Si QD are primarily composed of two conduction band valleys. Confinement by the interface and the E-field not only affect the charge properties of these states, but also their spin properties through the spin-orbit interaction (SO), which differs significantly from the SO in bulk Si. Recent experiments have found that the g-factors of these states are different and dependent on the direction of the B-field. Using an atomistic tight-binding model, we investigate the electric and magnetic field dependence of the electron g-factor of the valley states in a Si QD. We find that the g-factors are valley dependent and show 180-degree periodicity as a function of an in-plane magnetic field orientation. However, atomic scale roughness can strongly affect the anisotropic g-factors. Our study helps to reconcile disparate experimental observations and to achieve better external control over electron spins in Si QD, by electric and magnetic fields.

A Rocket Engine Design Expert System

NASA Technical Reports Server (NTRS)

Davidian, Kenneth J.

1989-01-01

The overall structure and capabilities of an expert system designed to evaluate rocket engine performance are described. The expert system incorporates a JANNAF standard reference computer code to determine rocket engine performance and a state of the art finite element computer code to calculate the interactions between propellant injection, energy release in the combustion chamber, and regenerative cooling heat transfer. Rule-of-thumb heuristics were incorporated for the H2-O2 coaxial injector design, including a minimum gap size constraint on the total number of injector elements. One dimensional equilibrium chemistry was used in the energy release analysis of the combustion chamber. A 3-D conduction and/or 1-D advection analysis is used to predict heat transfer and coolant channel wall temperature distributions, in addition to coolant temperature and pressure drop. Inputting values to describe the geometry and state properties of the entire system is done directly from the computer keyboard. Graphical display of all output results from the computer code analyses is facilitated by menu selection of up to five dependent variables per plot.

A rocket engine design expert system

NASA Technical Reports Server (NTRS)

Davidian, Kenneth J.

1989-01-01

The overall structure and capabilities of an expert system designed to evaluate rocket engine performance are described. The expert system incorporates a JANNAF standard reference computer code to determine rocket engine performance and a state-of-the-art finite element computer code to calculate the interactions between propellant injection, energy release in the combustion chamber, and regenerative cooling heat transfer. Rule-of-thumb heuristics were incorporated for the hydrogen-oxygen coaxial injector design, including a minimum gap size constraint on the total number of injector elements. One-dimensional equilibrium chemistry was employed in the energy release analysis of the combustion chamber and three-dimensional finite-difference analysis of the regenerative cooling channels was used to calculate the pressure drop along the channels and the coolant temperature as it exits the coolant circuit. Inputting values to describe the geometry and state properties of the entire system is done directly from the computer keyboard. Graphical display of all output results from the computer code analyses is facilitated by menu selection of up to five dependent variables per plot.

Space-time least-squares finite element method for convection-reaction system with transformed variables

PubMed Central

Nam, Jaewook

2011-01-01

We present a method to solve a convection-reaction system based on a least-squares finite element method (LSFEM). For steady-state computations, issues related to recirculation flow are stated and demonstrated with a simple example. The method can compute concentration profiles in open flow even when the generation term is small. This is the case for estimating hemolysis in blood. Time-dependent flows are computed with the space-time LSFEM discretization. We observe that the computed hemoglobin concentration can become negative in certain regions of the flow; it is a physically unacceptable result. To prevent this, we propose a quadratic transformation of variables. The transformed governing equation can be solved in a straightforward way by LSFEM with no sign of unphysical behavior. The effect of localized high shear on blood damage is shown in a circular Couette-flow-with-blade configuration, and a physiological condition is tested in an arterial graft flow. PMID:21709752

Quality of life assessment software for computer-inexperienced older adults: multimedia utility elicitation for activities of daily living.

PubMed Central

Goldstein, M. K.; Miller, D. E.; Davies, S.; Garber, A. M.

2002-01-01

Functional status as measured by dependencies in the Activities of Daily Living (ADLs) is an important indicator of overall health for older adults. Methodologies for outcomes-based medical-decision-making for public policy, such as decision modeling and cost-effectiveness analysis, require utilities for outcome health states. Utilities have been reported for many disease states, but have not been indexed by functional status, which is a strong predictor of outcome in geriatrics. We describe here a utility elicitation program developed specifically for use with computer-inexperienced older adults: Functional Limitation And Independence Rating (FLAIR1). FLAIR1 design features address common physical problems of the aged and computer attitudes of inexperienced users that could impede computer acceptance. We interviewed 400 adults ages 65 years and older with FLAIR1. In exit interviews with 154 respondents, 118 (76%) found FLAIR1 easy to use. Design features in FLAIR1 can be applied to other software for older adults PMID:12463834

Tomorrow Is Today at Silver Ridge.

ERIC Educational Resources Information Center

Wise, B. J.

1994-01-01

Describes a Washington State school's efforts to forego factory-model education for a boldly restructured curriculum dependent on new technologies, such as computer networks, two-year classrooms, ongoing staff development and planning sessions, and an innovative onsite day-care program for staff and students. The school has succeeded in…

The Neurobiology of Reference-Dependent Value Computation

PubMed Central

De Martino, Benedetto; Kumaran, Dharshan; Holt, Beatrice; Dolan, Raymond J.

2009-01-01

A key focus of current research in neuroeconomics concerns how the human brain computes value. Although, value has generally been viewed as an absolute measure (e.g., expected value, reward magnitude), much evidence suggests that value is more often computed with respect to a changing reference point, rather than in isolation. Here, we present the results of a study aimed to dissociate brain regions involved in reference-independent (i.e., “absolute”) value computations, from those involved in value computations relative to a reference point. During functional magnetic resonance imaging, subjects acted as buyers and sellers during a market exchange of lottery tickets. At a behavioral level, we demonstrate that subjects systematically accorded a higher value to objects they owned relative to those they did not, an effect that results from a shift in reference point (i.e., status quo bias or endowment effect). Our results show that activity in orbitofrontal cortex and dorsal striatum track parameters such as the expected value of lottery tickets indicating the computation of reference-independent value. In contrast, activity in ventral striatum indexed the degree to which stated prices, at a within-subjects and between-subjects level, were distorted with respect to a reference point. The findings speak to the neurobiological underpinnings of reference dependency during real market value computations. PMID:19321780

A Well-Tempered Hybrid Method for Solving Challenging Time-Dependent Density Functional Theory (TDDFT) Systems.

PubMed

Kasper, Joseph M; Williams-Young, David B; Vecharynski, Eugene; Yang, Chao; Li, Xiaosong

2018-04-10

The time-dependent Hartree-Fock (TDHF) and time-dependent density functional theory (TDDFT) equations allow one to probe electronic resonances of a system quickly and inexpensively. However, the iterative solution of the eigenvalue problem can be challenging or impossible to converge, using standard methods such as the Davidson algorithm for spectrally dense regions in the interior of the spectrum, as are common in X-ray absorption spectroscopy (XAS). More robust solvers, such as the generalized preconditioned locally harmonic residual (GPLHR) method, can alleviate this problem, but at the expense of higher average computational cost. A hybrid method is proposed which adapts to the problem in order to maximize computational performance while providing the superior convergence of GPLHR. In addition, a modification to the GPLHR algorithm is proposed to adaptively choose the shift parameter to enforce a convergence of states above a predefined energy threshold.

Spin injection and inverse Edelstein effect in the surface states of topological Kondo insulator SmB6

PubMed Central

Song, Qi; Mi, Jian; Zhao, Dan; Su, Tang; Yuan, Wei; Xing, Wenyu; Chen, Yangyang; Wang, Tianyu; Wu, Tao; Chen, Xian Hui; Xie, X. C.; Zhang, Chi; Shi, Jing; Han, Wei

2016-01-01

There has been considerable interest in exploiting the spin degrees of freedom of electrons for potential information storage and computing technologies. Topological insulators (TIs), a class of quantum materials, have special gapless edge/surface states, where the spin polarization of the Dirac fermions is locked to the momentum direction. This spin–momentum locking property gives rise to very interesting spin-dependent physical phenomena such as the Edelstein and inverse Edelstein effects. However, the spin injection in pure surface states of TI is very challenging because of the coexistence of the highly conducting bulk states. Here, we experimentally demonstrate the spin injection and observe the inverse Edelstein effect in the surface states of a topological Kondo insulator, SmB6. At low temperatures when only surface carriers are present, a clear spin signal is observed. Furthermore, the magnetic field angle dependence of the spin signal is consistent with spin–momentum locking property of surface states of SmB6. PMID:27834378

Spin injection and inverse Edelstein effect in the surface states of topological Kondo insulator SmB 6

DOE PAGES

Song, Qi; Mi, Jian; Zhao, Dan; ...

2016-11-11

There has been considerable interest in exploiting the spin degrees of freedom of electrons for potential information storage and computing technologies. Topological insulators (TIs), a class of quantum materials, have special gapless edge/surface states, where the spin polarization of the Dirac fermions is locked to the momentum direction. This spin–momentum locking property gives rise to very interesting spin-dependent physical phenomena such as the Edelstein and inverse Edelstein effects. However, the spin injection in pure surface states of TI is very challenging because of the coexistence of the highly conducting bulk states. Here, we experimentally demonstrate the spin injection and observemore » the inverse Edelstein effect in the surface states of a topological Kondo insulator, SmB 6. At low temperatures when only surface carriers are present, a clear spin signal is observed. Moreover, the magnetic field angle dependence of the spin signal is consistent with spin–momentum locking property of surface states of SmB6.« less

Computer simulation study of the nematic-vapour interface in the Gay-Berne model

NASA Astrophysics Data System (ADS)

Rull, Luis F.; Romero-Enrique, José Manuel

2017-06-01

We present computer simulations of the vapour-nematic interface of the Gay-Berne model. We considered situations which correspond to either prolate or oblate molecules. We determine the anchoring of the nematic phase and correlate it with the intermolecular potential parameters. On the other hand, we evaluate the surface tension associated to this interface. We find a corresponding states law for the surface tension dependence on the temperature, valid for both prolate and oblate molecules.

Novel dimer based descriptors with solvational computation for QSAR study of oxadiazoylbenzoyl-ureas as novel insect-growth regulators.

PubMed

Fan, Feng; Cheng, Jiagao; Li, Zhong; Xu, Xiaoyong; Qian, Xuhong

2010-02-01

Molecular aggregation state of bioactive compounds plays a key role in its bio-interactive procedure. In this article, based on the structure information of dimers, the simplest model of molecular aggregation state, and combined with solvational computation, total four descriptors (DeltaV, MR2, DeltaE(1), and DeltaE(2)) were calculated for QSAR study of a novel insect-growth regulator, N-(5-phenyl-1,3,4-oxadiazol-2-yl)-N'-benzoyl urea. Two QSAR models were constructed with r(2) = 0.671, q(2) = 0.516 and r(2) = 0.816, q(2) = 0.695, respectively. It implicates that the bioactivity may strongly depend on the characters of molecular aggregation state, especially on the dimeric transport ability from oil phase to water phase. Copyright 2009 Wiley Periodicals, Inc.

3D glasma initial state for relativistic heavy ion collisions

DOE PAGES

Schenke, Björn; Schlichting, Sören

2016-10-13

We extend the impact-parameter-dependent Glasma model to three dimensions using explicit small-x evolution of the two incoming nuclear gluon distributions. We compute rapidity distributions of produced gluons and the early-time energy momentum tensor as a function of space-time rapidity and transverse coordinates. Finally, we study rapidity correlations and fluctuations of the initial geometry and multiplicity distributions and make comparisons to existing models for the three-dimensional initial state.

Exploring the Temperature Dependent Solid-State ALC Spectrum of the C6H6Mu• Radical with Ab-Initio Simulation Techniques

NASA Astrophysics Data System (ADS)

Sturniolo, S.; Liborio, L.; Pratt, F. L.; Cottrell, S. P.; Jochym, D. B.; Montanari, B.

The longitudinal field Avoided Level Crossing (ALC) muon spectrum of crystalline benzene is found to exhibit multiple complex features that strongly depend on temperature. In this work, a number of different computational techniques were used in conjunction to explain this behavior. An overall picture emerges in which the spectrum appears to be the result of an interplay of multiple dynamical effects, both classical and quantum mechanical.

Precomputed state dependent digital control of a nuclear rocket engine

NASA Technical Reports Server (NTRS)

Johnson, M. R.

1972-01-01

A control method applicable to multiple-input multiple-output nonlinear time-invariant systems in which desired behavior can be expressed explicitly as a trajectory in system state space is developed. The precomputed state dependent control method is basically a synthesis technique in which a suboptimal control law is developed off-line, prior to system operation. This law is obtained by conducting searches at a finite number of points in state space, in the vicinity of some desired trajectory, to obtain a set of constant control vectors which tend to return the system to the desired trajectory. These vectors are used to evaluate the unknown coefficients in a control law having an assumed hyperellipsoidal form. The resulting coefficients constitute the heart of the controller and are used in the on-line computation of control vectors. Two examples of PSDC are given prior to the more detailed description of the NERVA control system development.

Vibrational cooling of spin-stretched dimer states by He buffer gas: quantum calculations for Li2(a 3Sigma(u)+) at ultralow energies.

PubMed

Bovino, S; Bodo, E; Yurtsever, E; Gianturco, F A

2008-06-14

The interaction between the triplet state of the lithium dimer, (7)Li(2), with (4)He is obtained from accurate ab initio calculations where the vibrational dependence of the potential is newly computed. Vibrational quenching dynamics within a coupled-channel quantum treatment is carried out at ultralow energies, and large differences in efficiency as a function of the initial vibrational state of the targets are found as one compares the triplet results with those of the singlet state of the same target.

Implementation of an Associative Flow Rule Including Hydrostatic Stress Effects Into the High Strain Rate Deformation Analysis of Polymer Matrix Composites

NASA Technical Reports Server (NTRS)

Goldberg, Robert K.; Roberts, Gary D.; Gilat, Amos

2003-01-01

A previously developed analytical formulation has been modified in order to more accurately account for the effects of hydrostatic stresses on the nonlinear, strain rate dependent deformation of polymer matrix composites. State variable constitutive equations originally developed for metals have been modified in order to model the nonlinear, strain rate dependent deformation of polymeric materials. To account for the effects of hydrostatic stresses, which are significant in polymers, the classical J2 plasticity theory definitions of effective stress and effective inelastic strain, along with the equations used to compute the components of the inelastic strain rate tensor, are appropriately modified. To verify the revised formulation, the shear and tensile deformation of two representative polymers are computed across a wide range of strain rates. Results computed using the developed constitutive equations correlate well with experimental data. The polymer constitutive equations are implemented within a strength of materials based micromechanics method to predict the nonlinear, strain rate dependent deformation of polymer matrix composites. The composite mechanics are verified by analyzing the deformation of a representative polymer matrix composite for several fiber orientation angles across a variety of strain rates. The computed values compare well to experimentally obtained results.

Vibronic eigenstates and the geometric phase effect in the 2E″ state of NO3.

PubMed

Eisfeld, Wolfgang; Viel, Alexandra

2017-01-21

The 2 E″ state of NO 3 , a prototype for the Jahn-Teller effect, has been an enigma and a challenge for a long time for both experiment and theory. We present a detailed theoretical study of the vibronic quantum dynamics in this electronic state, uncovering the effects of tunnelling, geometric phase, and symmetry. To this end, 45 vibronic levels of NO 3 in the 2 E″ state are determined accurately and analyzed thoroughly. The computation is based on a high quality diabatic potential representation of the two-sheeted surface of the 2 E″ state developed by us [W. Eisfeld et al., J. Chem. Phys. 140, 224109 (2014)] and on the multi-configuration time dependent Hartree approach. The vibrational eigenstates of the NO 3 - anion are determined and analyzed as well to gain a deeper understanding of the symmetry properties of such D 3h symmetric systems. To this end, 61 eigenstates of the NO 3 - anion ground state are computed using the single sheeted potential surface of the 1 A 1 state published in the same reference quoted above. The assignments of both the vibrational and vibronic levels are discussed. A simple model is proposed to rationalize the computed NO 3 spectrum strongly influenced by the Jahn-Teller couplings, the associated geometric phase effect, and the tunnelling. Comparison with the available spectroscopic data is also presented.

Application of digital computer APU modeling techniques to control system design.

NASA Technical Reports Server (NTRS)

Bailey, D. A.; Burriss, W. L.

1973-01-01

Study of the required controls for a H2-O2 auxiliary power unit (APU) technology program for the Space Shuttle. A steady-state system digital computer program was prepared and used to optimize initial system design. Analytical models of each system component were included. The program was used to solve a nineteen-dimensional problem, and then time-dependent differential equations were added to the computer program to simulate transient APU system and control. Some system parameters were considered quasi-steady-state, and others were treated as differential variables. The dynamic control analysis proceeded from initial ideal control modeling (which considered one control function and assumed the others to be ideal), stepwise through the system (adding control functions), until all of the control functions and their interactions were considered. In this way, the adequacy of the final control design over the required wide range of APU operating conditions was established.

Screen Layout Design: Research into the Overall Appearance of the Screen.

ERIC Educational Resources Information Center

Grabinger, R. Scott

1989-01-01

Examines the current state of research into the visual effects of screen designs used in computer-assisted instruction and suggests areas for future efforts. Topics discussed include technical elements and comprehensibility elements in layout design; single element and multiple element research methodologies; dependent variables; and learning…

Maritime Domain Awareness: The Key to Maritime Security Operational Challenges and Technical Solutions

DTIC Science & Technology

2006-06-01

series with the Philippines, Indonesia, Singapore, Malaysia , Brunei, and the United States. Another example of regional collaboration is the South East...computers to choose from producers such as Sony , Fujitsu, Compaq, Toshiba, Macintosh or a custom-built PC. The selection depends on factors such as

Protocol dependence of mechanical properties in granular systems.

PubMed

Inagaki, S; Otsuki, M; Sasa, S

2011-11-01

We study the protocol dependence of the mechanical properties of granular media by means of computer simulations. We control a protocol of realizing disk packings in a systematic manner. In 2D, by keeping material properties of the constituents identical, we carry out compaction with various strain rates. The disk packings exhibit the strain rate dependence of the critical packing fraction above which the pressure becomes non-zero. The observed behavior contrasts with the well-studied jamming transitions for frictionless disk packings. We also observe that the elastic moduli of the disk packings depend on the strain rate logarithmically. Our results suggest that there exists a time-dependent state variable to describe macroscopic material properties of disk packings, which depend on its protocol.

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.

A Markov chain model for reliability growth and decay

NASA Technical Reports Server (NTRS)

Siegrist, K.

1982-01-01

A mathematical model is developed to describe a complex system undergoing a sequence of trials in which there is interaction between the internal states of the system and the outcomes of the trials. For example, the model might describe a system undergoing testing that is redesigned after each failure. The basic assumptions for the model are that the state of the system after a trial depends probabilistically only on the state before the trial and on the outcome of the trial and that the outcome of a trial depends probabilistically only on the state of the system before the trial. It is shown that under these basic assumptions, the successive states form a Markov chain and the successive states and outcomes jointly form a Markov chain. General results are obtained for the transition probabilities, steady-state distributions, etc. A special case studied in detail describes a system that has two possible state ('repaired' and 'unrepaired') undergoing trials that have three possible outcomes ('inherent failure', 'assignable-cause' 'failure' and 'success'). For this model, the reliability function is computed explicitly and an optimal repair policy is obtained.

DetOx: a program for determining anomalous scattering factors of mixed-oxidation-state species.

PubMed

Sutton, Karim J; Barnett, Sarah A; Christensen, Kirsten E; Nowell, Harriott; Thompson, Amber L; Allan, David R; Cooper, Richard I

2013-01-01

Overlapping absorption edges will occur when an element is present in multiple oxidation states within a material. DetOx is a program for partitioning overlapping X-ray absorption spectra into contributions from individual atomic species and computing the dependence of the anomalous scattering factors on X-ray energy. It is demonstrated how these results can be used in combination with X-ray diffraction data to determine the oxidation state of ions at specific sites in a mixed-valance material, GaCl(2).

Local control theory using trajectory surface hopping and linear-response time-dependent density functional theory.

PubMed

Curchod, Basile F E; Penfold, Thomas J; Rothlisberger, Ursula; Tavernelli, Ivano

2013-01-01

The implementation of local control theory using nonadiabatic molecular dynamics within the framework of linear-response time-dependent density functional theory is discussed. The method is applied to study the photoexcitation of lithium fluoride, for which we demonstrate that this approach can efficiently generate a pulse, on-the-fly, able to control the population transfer between two selected electronic states. Analysis of the computed control pulse yields insights into the photophysics of the process identifying the relevant frequencies associated to the curvature of the initial and final state potential energy curves and their energy differences. The limitations inherent to the use of the trajectory surface hopping approach are also discussed.

Instantaneous and dynamical decoherence

NASA Astrophysics Data System (ADS)

Polonyi, Janos

2018-04-01

Two manifestations of decoherence, called instantaneous and dynamical, are investigated. The former reflects the suppression of the interference between the components of the current state while the latter reflects that within the initial state. These types of decoherence are computed in the case of the Brownian motion and the harmonic and anharmonic oscillators within the semiclassical approximation. A remarkable phenomenon, namely the opposite orientation of the time arrow of the dynamical variables compared to that of the quantum fluctuations generates a double exponential time dependence of the dynamical decoherence in the presence of a harmonic force. For the weakly anharmonic oscillator the dynamical decoherence is found to depend in a singular way on the amount of the anharmonicity.

Boundary control of bidomain equations with state-dependent switching source functions in the ionic model

NASA Astrophysics Data System (ADS)

Chamakuri, Nagaiah; Engwer, Christian; Kunisch, Karl

2014-09-01

Optimal control for cardiac electrophysiology based on the bidomain equations in conjunction with the Fenton-Karma ionic model is considered. This generic ventricular model approximates well the restitution properties and spiral wave behavior of more complex ionic models of cardiac action potentials. However, it is challenging due to the appearance of state-dependent discontinuities in the source terms. A computational framework for the numerical realization of optimal control problems is presented. Essential ingredients are a shape calculus based treatment of the sensitivities of the discontinuous source terms and a marching cubes algorithm to track iso-surface of excitation wavefronts. Numerical results exhibit successful defibrillation by applying an optimally controlled extracellular stimulus.

Neuromechanic: a computational platform for simulation and analysis of the neural control of movement

PubMed Central

Bunderson, Nathan E.; Bingham, Jeffrey T.; Sohn, M. Hongchul; Ting, Lena H.; Burkholder, Thomas J.

2015-01-01

Neuromusculoskeletal models solve the basic problem of determining how the body moves under the influence of external and internal forces. Existing biomechanical modeling programs often emphasize dynamics with the goal of finding a feed-forward neural program to replicate experimental data or of estimating force contributions or individual muscles. The computation of rigid-body dynamics, muscle forces, and activation of the muscles are often performed separately. We have developed an intrinsically forward computational platform (Neuromechanic, www.neuromechanic.com) that explicitly represents the interdependencies among rigid body dynamics, frictional contact, muscle mechanics, and neural control modules. This formulation has significant advantages for optimization and forward simulation, particularly with application to neural controllers with feedback or regulatory features. Explicit inclusion of all state dependencies allows calculation of system derivatives with respect to kinematic states as well as muscle and neural control states, thus affording a wealth of analytical tools, including linearization, stability analyses and calculation of initial conditions for forward simulations. In this review, we describe our algorithm for generating state equations and explain how they may be used in integration, linearization and stability analysis tools to provide structural insights into the neural control of movement. PMID:23027632

Neuromechanic: a computational platform for simulation and analysis of the neural control of movement.

PubMed

Bunderson, Nathan E; Bingham, Jeffrey T; Sohn, M Hongchul; Ting, Lena H; Burkholder, Thomas J

2012-10-01

Neuromusculoskeletal models solve the basic problem of determining how the body moves under the influence of external and internal forces. Existing biomechanical modeling programs often emphasize dynamics with the goal of finding a feed-forward neural program to replicate experimental data or of estimating force contributions or individual muscles. The computation of rigid-body dynamics, muscle forces, and activation of the muscles are often performed separately. We have developed an intrinsically forward computational platform (Neuromechanic, www.neuromechanic.com) that explicitly represents the interdependencies among rigid body dynamics, frictional contact, muscle mechanics, and neural control modules. This formulation has significant advantages for optimization and forward simulation, particularly with application to neural controllers with feedback or regulatory features. Explicit inclusion of all state dependencies allows calculation of system derivatives with respect to kinematic states and muscle and neural control states, thus affording a wealth of analytical tools, including linearization, stability analyses and calculation of initial conditions for forward simulations. In this review, we describe our algorithm for generating state equations and explain how they may be used in integration, linearization, and stability analysis tools to provide structural insights into the neural control of movement. Copyright © 2012 John Wiley & Sons, Ltd.

Aromatic hydrazones derived from nicotinic acid hydrazide as fluorimetric pH sensing molecules: Structural analysis by computational and spectroscopic methods in solid phase and in solution

NASA Astrophysics Data System (ADS)

Benković, T.; Kenđel, A.; Parlov-Vuković, J.; Kontrec, D.; Chiş, V.; Miljanić, S.; Galić, N.

2018-02-01

Structural analyses of aroylhydrazones were performed by computational and spectroscopic methods (solid state NMR, 1 and 2D NMR spectroscopy, FT-IR (ATR) spectroscopy, Raman spectroscopy, UV-Vis spectrometry and spectrofluorimetry) in solid state and in solution. The studied compounds were N‧-(2,3-dihydroxyphenylmethylidene)-3-pyridinecarbohydrazide (1), N‧-(2,5-dihydroxyphenylmethylidene)-3-pyridinecarbohydrazide (2), N‧-(3-chloro-2-hydroxy-phenylmethylidene)-3-pyridinecarbohydrazide (3), and N‧-(2-hydroxy-4-methoxyphenyl-methylidene)-3-pyridinecarbohydrazide (4). Both in solid state and in solution, all compounds were in ketoamine form (form I, sbnd COsbnd NHsbnd Ndbnd Csbnd), stabilized by intramolecular H-bond between hydroxyl proton and nitrogen atom of the Cdbnd N group. In solid state, the Cdbnd O group of 1-4 were involved in additional intermolecular H-bond between closely packed molecules. Among hydrazones studied, the chloro- and methoxy-derivatives have shown pH dependent and reversible fluorescence emission connected to deprotonation/protonation of salicylidene part of the molecules. All findings acquired by experimental methods (NMR, IR, Raman, and UV-Vis spectra) were in excellent agreement with those obtained by computational methods.

Phase-Space Detection of Cyber Events

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

Hernandez Jimenez, Jarilyn M; Ferber, Aaron E; Prowell, Stacy J

Energy Delivery Systems (EDS) are a network of processes that produce, transfer and distribute energy. EDS are increasingly dependent on networked computing assets, as are many Industrial Control Systems. Consequently, cyber-attacks pose a real and pertinent threat, as evidenced by Stuxnet, Shamoon and Dragonfly. Hence, there is a critical need for novel methods to detect, prevent, and mitigate effects of such attacks. To detect cyber-attacks in EDS, we developed a framework for gathering and analyzing timing data that involves establishing a baseline execution profile and then capturing the effect of perturbations in the state from injecting various malware. The datamore » analysis was based on nonlinear dynamics and graph theory to improve detection of anomalous events in cyber applications. The goal was the extraction of changing dynamics or anomalous activity in the underlying computer system. Takens' theorem in nonlinear dynamics allows reconstruction of topologically invariant, time-delay-embedding states from the computer data in a sufficiently high-dimensional space. The resultant dynamical states were nodes, and the state-to-state transitions were links in a mathematical graph. Alternatively, sequential tabulation of executing instructions provides the nodes with corresponding instruction-to-instruction links. Graph theorems guarantee graph-invariant measures to quantify the dynamical changes in the running applications. Results showed a successful detection of cyber events.« less

Thermally induced charge current through long molecules

NASA Astrophysics Data System (ADS)

Zimbovskaya, Natalya A.; Nitzan, Abraham

2018-01-01

In this work, we theoretically study steady state thermoelectric transport through a single-molecule junction with a long chain-like bridge. Electron transmission through the system is computed using a tight-binding model for the bridge. We analyze dependences of thermocurrent on the bridge length in unbiased and biased systems operating within and beyond the linear response regime. It is shown that the length-dependent thermocurrent is controlled by the lineshape of electron transmission in the interval corresponding to the HOMO/LUMO transport channel. Also, it is demonstrated that electron interactions with molecular vibrations may significantly affect the length-dependent thermocurrent.

Steady States, Fluctuation-Dissipation Theorems and Homogenization for Reversible Diffusions in a Random Environment

NASA Astrophysics Data System (ADS)

Mathieu, P.; Piatnitski, A.

2018-04-01

Prolongating our previous paper on the Einstein relation, we study the motion of a particle diffusing in a random reversible environment when subject to a small external forcing. In order to describe the long time behavior of the particle, we introduce the notions of steady state and weak steady state. We establish the continuity of weak steady states for an ergodic and uniformly elliptic environment. When the environment has finite range of dependence, we prove the existence of the steady state and weak steady state and compute its derivative at a vanishing force. Thus we obtain a complete `fluctuation-dissipation Theorem' in this context as well as the continuity of the effective variance.

TNSPackage: A Fortran2003 library designed for tensor network state methods

NASA Astrophysics Data System (ADS)

Dong, Shao-Jun; Liu, Wen-Yuan; Wang, Chao; Han, Yongjian; Guo, G.-C.; He, Lixin

2018-07-01

Recently, the tensor network states (TNS) methods have proven to be very powerful tools to investigate the strongly correlated many-particle physics in one and two dimensions. The implementation of TNS methods depends heavily on the operations of tensors, including contraction, permutation, reshaping tensors, SVD and so on. Unfortunately, the most popular computer languages for scientific computation, such as Fortran and C/C++ do not have a standard library for such operations, and therefore make the coding of TNS very tedious. We develop a Fortran2003 package that includes all kinds of basic tensor operations designed for TNS. It is user-friendly and flexible for different forms of TNS, and therefore greatly simplifies the coding work for the TNS methods.

Computational Methods for Dynamic Stability and Control Derivatives

NASA Technical Reports Server (NTRS)

Green, Lawrence L.; Spence, Angela M.; Murphy, Patrick C.

2003-01-01

Force and moment measurements from an F-16XL during forced pitch oscillation tests result in dynamic stability derivatives, which are measured in combinations. Initial computational simulations of the motions and combined derivatives are attempted via a low-order, time-dependent panel method computational fluid dynamics code. The code dynamics are shown to be highly questionable for this application and the chosen configuration. However, three methods to computationally separate such combined dynamic stability derivatives are proposed. One of the separation techniques is demonstrated on the measured forced pitch oscillation data. Extensions of the separation techniques to yawing and rolling motions are discussed. In addition, the possibility of considering the angles of attack and sideslip state vector elements as distributed quantities, rather than point quantities, is introduced.

Computational Methods for Dynamic Stability and Control Derivatives

NASA Technical Reports Server (NTRS)

Green, Lawrence L.; Spence, Angela M.; Murphy, Patrick C.

2004-01-01

Force and moment measurements from an F-16XL during forced pitch oscillation tests result in dynamic stability derivatives, which are measured in combinations. Initial computational simulations of the motions and combined derivatives are attempted via a low-order, time-dependent panel method computational fluid dynamics code. The code dynamics are shown to be highly questionable for this application and the chosen configuration. However, three methods to computationally separate such combined dynamic stability derivatives are proposed. One of the separation techniques is demonstrated on the measured forced pitch oscillation data. Extensions of the separation techniques to yawing and rolling motions are discussed. In addition, the possibility of considering the angles of attack and sideslip state vector elements as distributed quantities, rather than point quantities, is introduced.

Ground State of the Universe and the Cosmological Constant. A Nonperturbative Analysis.

PubMed

Husain, Viqar; Qureshi, Babar

2016-02-12

The physical Hamiltonian of a gravity-matter system depends on the choice of time, with the vacuum naturally identified as its ground state. We study the expanding Universe with scalar field in the volume time gauge. We show that the vacuum energy density computed from the resulting Hamiltonian is a nonlinear function of the cosmological constant and time. This result provides a new perspective on the relation between time, the cosmological constant, and vacuum energy.

Reversible elementary cellular automaton with rule number 150 and periodic boundary conditions over 𝔽p

NASA Astrophysics Data System (ADS)

Martín Del Rey, A.; Rodríguez Sánchez, G.

2015-03-01

The study of the reversibility of elementary cellular automata with rule number 150 over the finite state set 𝔽p and endowed with periodic boundary conditions is done. The dynamic of such discrete dynamical systems is characterized by means of characteristic circulant matrices, and their analysis allows us to state that the reversibility depends on the number of cells of the cellular space and to explicitly compute the corresponding inverse cellular automata.

Multi-temperature state-dependent equivalent circuit discharge model for lithium-sulfur batteries

NASA Astrophysics Data System (ADS)

Propp, Karsten; Marinescu, Monica; Auger, Daniel J.; O'Neill, Laura; Fotouhi, Abbas; Somasundaram, Karthik; Offer, Gregory J.; Minton, Geraint; Longo, Stefano; Wild, Mark; Knap, Vaclav

2016-10-01

Lithium-sulfur (Li-S) batteries are described extensively in the literature, but existing computational models aimed at scientific understanding are too complex for use in applications such as battery management. Computationally simple models are vital for exploitation. This paper proposes a non-linear state-of-charge dependent Li-S equivalent circuit network (ECN) model for a Li-S cell under discharge. Li-S batteries are fundamentally different to Li-ion batteries, and require chemistry-specific models. A new Li-S model is obtained using a 'behavioural' interpretation of the ECN model; as Li-S exhibits a 'steep' open-circuit voltage (OCV) profile at high states-of-charge, identification methods are designed to take into account OCV changes during current pulses. The prediction-error minimization technique is used. The model is parameterized from laboratory experiments using a mixed-size current pulse profile at four temperatures from 10 °C to 50 °C, giving linearized ECN parameters for a range of states-of-charge, currents and temperatures. These are used to create a nonlinear polynomial-based battery model suitable for use in a battery management system. When the model is used to predict the behaviour of a validation data set representing an automotive NEDC driving cycle, the terminal voltage predictions are judged accurate with a root mean square error of 32 mV.

Dynamic Data-Driven Reduced-Order Models of Macroscale Quantities for the Prediction of Equilibrium System State for Multiphase Porous Medium Systems

NASA Astrophysics Data System (ADS)

Talbot, C.; McClure, J. E.; Armstrong, R. T.; Mostaghimi, P.; Hu, Y.; Miller, C. T.

2017-12-01

Microscale simulation of multiphase flow in realistic, highly-resolved porous medium systems of a sufficient size to support macroscale evaluation is computationally demanding. Such approaches can, however, reveal the dynamic, steady, and equilibrium states of a system. We evaluate methods to utilize dynamic data to reduce the cost associated with modeling a steady or equilibrium state. We construct data-driven models using extensions to dynamic mode decomposition (DMD) and its connections to Koopman Operator Theory. DMD and its variants comprise a class of equation-free methods for dimensionality reduction of time-dependent nonlinear dynamical systems. DMD furnishes an explicit reduced representation of system states in terms of spatiotemporally varying modes with time-dependent oscillation frequencies and amplitudes. We use DMD to predict the steady and equilibrium macroscale state of a realistic two-fluid porous medium system imaged using micro-computed tomography (µCT) and simulated using the lattice Boltzmann method (LBM). We apply Koopman DMD to direct numerical simulation data resulting from simulations of multiphase fluid flow through a 1440x1440x4320 section of a full 1600x1600x5280 realization of imaged sandstone. We determine a representative set of system observables via dimensionality reduction techniques including linear and kernel principal component analysis. We demonstrate how this subset of macroscale quantities furnishes a representation of the time-evolution of the system in terms of dynamic modes, and discuss the selection of a subset of DMD modes yielding the optimal reduced model, as well as the time-dependence of the error in the predicted equilibrium value of each macroscale quantity. Finally, we describe how the above procedure, modified to incorporate methods from compressed sensing and random projection techniques, may be used in an online fashion to facilitate adaptive time-stepping and parsimonious storage of system states over time.

Fast adaptive flat-histogram ensemble to enhance the sampling in large systems

NASA Astrophysics Data System (ADS)

Xu, Shun; Zhou, Xin; Jiang, Yi; Wang, YanTing

2015-09-01

An efficient novel algorithm was developed to estimate the Density of States (DOS) for large systems by calculating the ensemble means of an extensive physical variable, such as the potential energy, U, in generalized canonical ensembles to interpolate the interior reverse temperature curve , where S( U) is the logarithm of the DOS. This curve is computed with different accuracies in different energy regions to capture the dependence of the reverse temperature on U without setting prior grid in the U space. By combining with a U-compression transformation, we decrease the computational complexity from O( N 3/2) in the normal Wang Landau type method to O( N 1/2) in the current algorithm, as the degrees of freedom of system N. The efficiency of the algorithm is demonstrated by applying to Lennard Jones fluids with various N, along with its ability to find different macroscopic states, including metastable states.

Vibrational-rotational deexcitation of HF in collision with He

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

Bieniek, R.J.

State-to-state cross sections are reported for vibrational-rotational transitions for HF in collisions with He, at collisional energies of 0.5 and 1.0 eV. These were computed within the infinite-order sudden (IOS) approximation using adiabatic, distorted-wave techniques. Values are tabulated for the vibrational-rotational deexcitation sequences (v, j) ..-->.. (v--1, 0), with v = 1, 2, 3, 4 and j = 0 -- 40. These quenching cross sections can be used in conjunction with IOS factorization formulas to compute VRT cross sections for final rotational states other than j/sub f/ = 0. In addition to IOS results, vibrational quenching cross sections were computedmore » using the much more simple breathing-sphere technique. The breathing-sphere results compare favorably to the more accurate IOS results, particularly as to energy dependence. This suggests a simple method of utilizing known quenching cross sections to predict values for different vibrational levels and/or collisional energies.« less

Probabilistic population aging

PubMed Central

2017-01-01

We merge two methodologies, prospective measures of population aging and probabilistic population forecasts. We compare the speed of change and variability in forecasts of the old age dependency ratio and the prospective old age dependency ratio as well as the same comparison for the median age and the prospective median age. While conventional measures of population aging are computed on the basis of the number of years people have already lived, prospective measures are computed also taking account of the expected number of years they have left to live. Those remaining life expectancies change over time and differ from place to place. We compare the probabilistic distributions of the conventional and prospective measures using examples from China, Germany, Iran, and the United States. The changes over time and the variability of the prospective indicators are smaller than those that are observed in the conventional ones. A wide variety of new results emerge from the combination of methodologies. For example, for Germany, Iran, and the United States the likelihood that the prospective median age of the population in 2098 will be lower than it is today is close to 100 percent. PMID:28636675

Quantum State Tomography via Linear Regression Estimation

PubMed Central

Qi, Bo; Hou, Zhibo; Li, Li; Dong, Daoyi; Xiang, Guoyong; Guo, Guangcan

2013-01-01

A simple yet efficient state reconstruction algorithm of linear regression estimation (LRE) is presented for quantum state tomography. In this method, quantum state reconstruction is converted into a parameter estimation problem of a linear regression model and the least-squares method is employed to estimate the unknown parameters. An asymptotic mean squared error (MSE) upper bound for all possible states to be estimated is given analytically, which depends explicitly upon the involved measurement bases. This analytical MSE upper bound can guide one to choose optimal measurement sets. The computational complexity of LRE is O(d4) where d is the dimension of the quantum state. Numerical examples show that LRE is much faster than maximum-likelihood estimation for quantum state tomography. PMID:24336519

Bioinformatics approaches to predict target genes from transcription factor binding data.

PubMed

Essebier, Alexandra; Lamprecht, Marnie; Piper, Michael; Bodén, Mikael

2017-12-01

Transcription factors regulate gene expression and play an essential role in development by maintaining proliferative states, driving cellular differentiation and determining cell fate. Transcription factors are capable of regulating multiple genes over potentially long distances making target gene identification challenging. Currently available experimental approaches to detect distal interactions have multiple weaknesses that have motivated the development of computational approaches. Although an improvement over experimental approaches, existing computational approaches are still limited in their application, with different weaknesses depending on the approach. Here, we review computational approaches with a focus on data dependency, cell type specificity and usability. With the aim of identifying transcription factor target genes, we apply available approaches to typical transcription factor experimental datasets. We show that approaches are not always capable of annotating all transcription factor binding sites; binding sites should be treated disparately; and a combination of approaches can increase the biological relevance of the set of genes identified as targets. Copyright © 2017 Elsevier Inc. All rights reserved.

Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems

NASA Astrophysics Data System (ADS)

Hanson-Heine, Magnus W. D.; George, Michael W.; Besley, Nicholas A.

2018-06-01

The restricted excitation subspace approximation is explored as a basis to reduce the memory storage required in linear response time-dependent density functional theory (TDDFT) calculations within the Tamm-Dancoff approximation. It is shown that excluding the core orbitals and up to 70% of the virtual orbitals in the construction of the excitation subspace does not result in significant changes in computed UV/vis spectra for large molecules. The reduced size of the excitation subspace greatly reduces the size of the subspace vectors that need to be stored when using the Davidson procedure to determine the eigenvalues of the TDDFT equations. Furthermore, additional screening of the two-electron integrals in combination with a reduction in the size of the numerical integration grid used in the TDDFT calculation leads to significant computational savings. The use of these approximations represents a simple approach to extend TDDFT to the study of large systems and make the calculations increasingly tractable using modest computing resources.

Synthesis, Spectra, and Theoretical Investigations of 1,3,5-Triazines Compounds as Ultraviolet Rays Absorber Based on Time-Dependent Density Functional Calculations and three-Dimensional Quantitative Structure-Property Relationship.

PubMed

Wang, Xueding; Xu, Yilian; Yang, Lu; Lu, Xiang; Zou, Hao; Yang, Weiqing; Zhang, Yuanyuan; Li, Zicheng; Ma, Menglin

2018-03-01

A series of 1,3,5-triazines were synthesized and their UV absorption properties were tested. The computational chemistry methods were used to construct quantitative structure-property relationship (QSPR), which was used to computer aided design of new 1,3,5-triazines ultraviolet rays absorber compounds. The experimental UV absorption data are in good agreement with those predicted data using the Time-dependent density functional theory (TD-DFT) [B3LYP/6-311 + G(d,p)]. A suitable forecasting model (R > 0.8, P < 0.0001) was revealed. Predictive three-dimensional quantitative structure-property relationship (3D-QSPR) model was established using multifit molecular alignment rule of Sybyl program, which conclusion is consistent with the TD-DFT calculation. The exceptional photostability mechanism of such ultraviolet rays absorber compounds was studied and confirmed as principally banked upon their ability to undergo excited-state deactivation via an ultrafast excited-state proton transfer (ESIPT). The intramolecular hydrogen bond (IMHB) of 1,3,5-triazines compounds is the basis for the excited state proton transfer, which was explored by IR spectroscopy, UV spectra, structural and energetic aspects of different conformers and frontier molecular orbitals analysis.

The Naïve and the Distrustful: state dependency of hippocampal computations in manipulative memory distortion.

PubMed

Ludmer, Rachel; Edelson, Micah G; Dudai, Yadin

2015-02-01

Flexible mnemonic mechanisms that adjust to different internal mental states can provide a major adaptive advantage. However, little is known regarding how this flexibility is achieved in the human brain. We examined brain activity during retrieval of false memories of a movie, generated by exposing participants to misleading information. Half of the participants suspected the memory manipulation (Distrustful), whereas the other half did not (Naïve). Distrustful displayed more accurate memory performance and a brain signature different than that of Naïve. In Distrustful, the ability to differentiate true from false information was driven by a qualitatively distinct hippocampal activity for endorsed items, consistent with the view that hippocampal encoding allows recollection of a specific source. Conversely, in Naïve, BOLD differences between true and false memories were linearly correlated with accuracy across participants, suggesting that Naïve subjects needed to reinstate and evaluate stored information to discern true from false. We propose that our results lend support to models suggesting that hippocampal activity can exhibit different computational schemes, depending on memorandum attributes. Furthermore, we show that trust, considered as a subjective state of mind, may alter basic hippocampal strategies, influencing the ability to separate real from false memory. © 2014 Wiley Periodicals, Inc.

Linear dependence of surface expansion speed on initial plasma temperature in warm dense matter

DOE PAGES

Bang, Woosuk; Albright, Brian James; Bradley, Paul Andrew; ...

2016-07-12

Recent progress in laser-driven quasi-monoenergetic ion beams enabled the production of uniformly heated warm dense matter. Matter heated rapidly with this technique is under extreme temperatures and pressures, and promptly expands outward. While the expansion speed of an ideal plasma is known to have a square-root dependence on temperature, computer simulations presented here show a linear dependence of expansion speed on initial plasma temperature in the warm dense matter regime. The expansion of uniformly heated 1–100 eV solid density gold foils was modeled with the RAGE radiation-hydrodynamics code, and the average surface expansion speed was found to increase linearly withmore » temperature. The origin of this linear dependence is explained by comparing predictions from the SESAME equation-of-state tables with those from the ideal gas equation-of-state. In conclusion, these simulations offer useful insight into the expansion of warm dense matter and motivate the application of optical shadowgraphy for temperature measurement.« less

Computational models of O-LM cells are recruited by low or high theta frequency inputs depending on h-channel distributions

PubMed Central

Sekulić, Vladislav; Skinner, Frances K

2017-01-01

Although biophysical details of inhibitory neurons are becoming known, it is challenging to map these details onto function. Oriens-lacunosum/moleculare (O-LM) cells are inhibitory cells in the hippocampus that gate information flow, firing while phase-locked to theta rhythms. We build on our existing computational model database of O-LM cells to link model with function. We place our models in high-conductance states and modulate inhibitory inputs at a wide range of frequencies. We find preferred spiking recruitment of models at high (4–9 Hz) or low (2–5 Hz) theta depending on, respectively, the presence or absence of h-channels on their dendrites. This also depends on slow delayed-rectifier potassium channels, and preferred theta ranges shift when h-channels are potentiated by cyclic AMP. Our results suggest that O-LM cells can be differentially recruited by frequency-modulated inputs depending on specific channel types and distributions. This work exposes a strategy for understanding how biophysical characteristics contribute to function. DOI: http://dx.doi.org/10.7554/eLife.22962.001 PMID:28318488

Distinguishing Majorana bound states and Andreev bound states with microwave spectra

NASA Astrophysics Data System (ADS)

Zhang, Zhen-Tao

2018-04-01

Majorana fermions are a fascinating and not yet confirmed quasiparticles in condensed matter physics. Here we propose using microwave spectra to distinguish Majorana bound states (MBSs) from topological trivial Andreev bound states. By numerically calculating the transmission and Zeeman field dependence of the many-body excitation spectrum of a 1D Josephson junction, we find that the two kinds of bound states have distinct responses to variations in the related parameters. Furthermore, the singular behaviors of the MBSs spectrum could be attributed to the robust fractional Josephson coupling and nonlocality of MBSs. Our results provide a feasible method to verify the existence of MBSs and could accelerate its application to topological quantum computation.

The Effect of Boiling on Seismic Properties of Water-Saturated Fractured Rock

NASA Astrophysics Data System (ADS)

Grab, Melchior; Quintal, Beatriz; Caspari, Eva; Deuber, Claudia; Maurer, Hansruedi; Greenhalgh, Stewart

2017-11-01

Seismic campaigns for exploring geothermal systems aim at detecting permeable formations in the subsurface and evaluating the energy state of the pore fluids. High-enthalpy geothermal resources are known to contain fluids ranging from liquid water up to liquid-vapor mixtures in regions where boiling occurs and, ultimately, to vapor-dominated fluids, for instance, if hot parts of the reservoir get depressurized during production. In this study, we implement the properties of single- and two-phase fluids into a numerical poroelastic model to compute frequency-dependent seismic velocities and attenuation factors of a fractured rock as a function of fluid state. Fluid properties are computed while considering that thermodynamic interaction between the fluid phases takes place. This leads to frequency-dependent fluid properties and fluid internal attenuation. As shown in a first example, if the fluid contains very small amounts of vapor, fluid internal attenuation is of similar magnitude as attenuation in fractured rock due to other mechanisms. In a second example, seismic properties of a fractured geothermal reservoir with spatially varying fluid properties are calculated. Using the resulting seismic properties as an input model, the seismic response of the reservoir is then computed while the hydrothermal structure is assumed to vary over time. The resulting seismograms demonstrate that anomalies in the seismic response due to fluid state variability are small compared to variations caused by geological background heterogeneity. However, the hydrothermal structure in the reservoir can be delineated from amplitude anomalies when the variations due to geology can be ruled out such as in time-lapse experiments.

Protonation States in molecular dynamics simulations of peptide folding and binding.

PubMed

Ben-Shimon, Avraham; Shalev, Deborah E; Niv, Masha Y

2013-01-01

Peptides are important signaling modules, acting both as individual hormones and as parts of larger molecules, mediating their protein-protein interactions. Many peptidic and peptidomimetic drugs have reached the marketplace and opportunities for peptide-based drug discovery are on the rise. pH-dependent behavior of peptides is well documented in the context of misfolding diseases and peptide translocation. Changes in the protonation states of peptide residues often have a crucial effect on a peptide's structure, dynamics and function, which may be exploited for biotechnological applications. The current review surveys the increasing levels of sophistication in the treatment of protonation states in computational studies involving peptides. Specifically we describe I) the common practice of assigning a single protonation state and using it throughout the dynamic simulation, II) approaches that consider multiple protonation states and compare computed observables to experimental ones, III) constant pH molecular dynamics methods that couple changes in protonation states with conformational dynamics "on the fly". Applications of conformational dynamics treatment of peptides in the context of binding, folding and interactions with the membrane are presented, illustrating the growing body of work in this field and highlighting the importance of careful handling of protonation states of peptidic residues.

TEMPEST/N33.5. Computational Fluid Dynamics Package For Incompressible, 3D, Time Dependent Pro

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

Trent, Dr.D.S.; Eyler, Dr.L.L.

TEMPESTN33.5 provides numerical solutions to general incompressible flow problems with coupled heat transfer in fluids and solids. Turbulence is created with a k-e model and gas, liquid or solid constituents may be included with the bulk flow. Problems may be modeled in Cartesian or cylindrical coordinates. Limitations include incompressible flow, Boussinesq approximation, and passive constituents. No direct steady state solution is available; steady state is obtained as the limit of a transient.

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

Elrod, D.C.; Turner, W.D.

TRUMP solves a general nonlinear parabolic partial differential equation describing flow in various kinds of potential fields, such as fields of temperature, pressure, or electricity and magnetism; simultaneously, it will solve two additional equations representing, in thermal problems, heat production by decomposition of two reactants having rate constants with a general Arrhenius temperature dependence. Steady-state and transient flow in one, two, or three dimensions are considered in geometrical configurations having simple or complex shapes and structures. Problem parameters may vary with spatial position, time, or primary dependent variables, temperature, pressure, or field strength. Initial conditions may vary with spatial position,more » and among the criteria that may be specified for ending a problem are upper and lower limits on the size of the primary dependent variable, upper limits on the problem time or on the number of time-steps or on the computer time, and attainment of steady state.« less

Memristive neural network for on-line learning and tracking with brain-inspired spike timing dependent plasticity.

PubMed

Pedretti, G; Milo, V; Ambrogio, S; Carboni, R; Bianchi, S; Calderoni, A; Ramaswamy, N; Spinelli, A S; Ielmini, D

2017-07-13

Brain-inspired computation can revolutionize information technology by introducing machines capable of recognizing patterns (images, speech, video) and interacting with the external world in a cognitive, humanlike way. Achieving this goal requires first to gain a detailed understanding of the brain operation, and second to identify a scalable microelectronic technology capable of reproducing some of the inherent functions of the human brain, such as the high synaptic connectivity (~10 4 ) and the peculiar time-dependent synaptic plasticity. Here we demonstrate unsupervised learning and tracking in a spiking neural network with memristive synapses, where synaptic weights are updated via brain-inspired spike timing dependent plasticity (STDP). The synaptic conductance is updated by the local time-dependent superposition of pre- and post-synaptic spikes within a hybrid one-transistor/one-resistor (1T1R) memristive synapse. Only 2 synaptic states, namely the low resistance state (LRS) and the high resistance state (HRS), are sufficient to learn and recognize patterns. Unsupervised learning of a static pattern and tracking of a dynamic pattern of up to 4 × 4 pixels are demonstrated, paving the way for intelligent hardware technology with up-scaled memristive neural networks.

Optimal state transfer of a single dissipative two-level system

NASA Astrophysics Data System (ADS)

Jirari, Hamza; Wu, Ning

2016-04-01

Optimal state transfer of a single two-level system (TLS) coupled to an Ohmic boson bath via off-diagonal TLS-bath coupling is studied by using optimal control theory. In the weak system-bath coupling regime where the time-dependent Bloch-Redfield formalism is applicable, we obtain the Bloch equation to probe the evolution of the dissipative TLS in the presence of a time-dependent external control field. By using the automatic differentiation technique to compute the gradient for the cost functional, we calculate the optimal transfer integral profile that can achieve an ideal transfer within a dimer system in the Fenna-Matthews-Olson (FMO) model. The robustness of the control profile against temperature variation is also analyzed.

Arbitrary Steady-State Solutions with the K-epsilon Model

NASA Technical Reports Server (NTRS)

Rumsey, Christopher L.; Pettersson Reif, B. A.; Gatski, Thomas B.

2006-01-01

Widely-used forms of the K-epsilon turbulence model are shown to yield arbitrary steady-state converged solutions that are highly dependent on numerical considerations such as initial conditions and solution procedure. These solutions contain pseudo-laminar regions of varying size. By applying a nullcline analysis to the equation set, it is possible to clearly demonstrate the reasons for the anomalous behavior. In summary, the degenerate solution acts as a stable fixed point under certain conditions, causing the numerical method to converge there. The analysis also suggests a methodology for preventing the anomalous behavior in steady-state computations.

The effect of nonequilibrium ionization on ultraviolet line shifts in the solar transition region

NASA Technical Reports Server (NTRS)

Spadaro, D.; Noci, G.; Zappala, R. A.; Antiochos, S. K.

1990-01-01

The line profiles and wavelength positions of all the important emission lines due to carbon were computed for a variety of steady state siphon flow loop models. For the lines from the lower ionization states (C II-C IV) a preponderance of blueshifts was found, contrary to the observations. The lines from the higher ionization states can show either a net red- or blueshift, depending on the position of the loop on the solar disk. Similar results are expected for oxygen. It is concluded that the observed redshifts cannot be explained by the models proposed here.

State-specific approach and computation of resonance states: Identification and properties of the lowest 2Po and 2D triply excited states of He-

NASA Astrophysics Data System (ADS)

Nicolaides, Cleanthes A.; Piangos, Nicos A.

2001-11-01

We discuss aspects of the theory and computation of resonance (autoionizing) states of polyelectronic atoms and their positive and negative ions, in the context of the state-specific approach, using as paradigms the He-2s22p 2Po and 2s2p2 2D triply excited states. The He- 2D resonance has been the subject of controversy about its nature and its very existence, with ramifications as to the physics of electron-He scattering measurements and as to the theory of resonance states in multiparticle systems in general. By carrying out a series of computations, we show how (quasi)localization of these resonances takes place. The results confirm the existence of the 2D resonance just below the energy of the He 2s2p 3Po resonance, with which it overlaps. The localization of the two He- resonances is achieved already at the single-configuration level, provided the orbitals are calculated by solving state-specific restricted Hartree-Fock (HF) equations. Accounting for orbital flexibility and relaxation due to the self-consistent interactions is essential to the achievement of a local energy minimum. The localized nature of the wavepacket is revealed even more definitely by solving appropriate multiconfigurational HF (MCHF) equations containing the information from the self-consistent interaction with closed channels as well as with the neighboring significant open ones. Reaching a reliable MCHF solution for a variety of polyelectronic multiply excited states may often be difficult, but once it is achieved it provides the overwhelmingly dominant characteristics of the state. It is then used as the reference wave function for computing variationally the remaining of the localized electron correlation in terms of optimized analytic orbitals representing very nearly the full space of the electron virtual excitations. The calculation of the localized part Ψ0 and of E0=<Ψ0/H/Ψ0>, is done by nonorthonormal configuration interaction (NONCI) since parts of Ψ0 are optimized separately in terms of their own basis sets. The final Ψ0s for the two resonances consisted of 683 symmetry-adapted configurations for the 2Po state and 778 ones for the 2D state. Using these functions and final state scattering functions with continuum orbitals obtained numerically in term-dependent core potentials, without and with polarization, of a number of lower-lying open channels, we employed the independent channel approximation and computed partial and total energy shifts and widths, the latter from energy-dependent golden rule expressions. Critical comparison of our results for E=E0+Δ, where Δ is the shift induced by the interaction of Ψ0 with the continuum, and for the width, Γ, with the existing few experimental and theoretical values, led us to the conclusion that the E and Γ lie in the following ranges: For the 2Po state: E=57.204+/-0.005 eV, Γ=68-74 meV, and for the 2D state: E=58.295+/-0.010 eV, Γ=38-55 meV. Of special theoretical and experimental interest is the determination of the partial and total widths of the three-electron He- 2D resonance, since it overlaps from below the two-electron threshold state He 2s2p 3Po, whose position is at 58.312 eV with a width of 8 meV.

Order-disorder phase transition in the peroxidovanadium complex NH4[VO(O2)2(NH3)].

PubMed

Schwendt, Peter; Gyepes, Róbert; Chrappová, Jana; Němec, Ivan; Vaněk, Přemysl

2018-07-05

Complex NH 4 [VO(O 2 ) 2 (NH 3 )] (1) undergoes an order-disorder phase transition at T c ~258K. This transition is accompanied by change in the space group of the orthorhombic lattice and also by significant structural rearrangements of the constituent molecules, which are pertinent mostly to their NH 4 + ions and their ammonia ligands. The low-temperature solid state IR and Raman spectra of 1 were corroborated by solid-state computations that employed Gaussian functions as the basis set. Results of these computations yielded excellent agreement with experimental data. On the curves of temperature dependence of vibrational modes, the phase transition is expressed by an abrupt change of the slope above T c . Copyright © 2018 Elsevier B.V. All rights reserved.

Analytical excited state forces for the time-dependent density-functional tight-binding method.

PubMed

Heringer, D; Niehaus, T A; Wanko, M; Frauenheim, Th

2007-12-01

An analytical formulation for the geometrical derivatives of excitation energies within the time-dependent density-functional tight-binding (TD-DFTB) method is presented. The derivation is based on the auxiliary functional approach proposed in [Furche and Ahlrichs, J Chem Phys 2002, 117, 7433]. To validate the quality of the potential energy surfaces provided by the method, adiabatic excitation energies, excited state geometries, and harmonic vibrational frequencies were calculated for a test set of molecules in excited states of different symmetry and multiplicity. According to the results, the TD-DFTB scheme surpasses the performance of configuration interaction singles and the random phase approximation but has a lower quality than ab initio time-dependent density-functional theory. As a consequence of the special form of the approximations made in TD-DFTB, the scaling exponent of the method can be reduced to three, similar to the ground state. The low scaling prefactor and the satisfactory accuracy of the method makes TD-DFTB especially suitable for molecular dynamics simulations of dozens of atoms as well as for the computation of luminescence spectra of systems containing hundreds of atoms. (c) 2007 Wiley Periodicals, Inc.

Time-dependent quantum wave packet calculation for nonadiabatic F(2P3/2,2P1/2)+H2 reaction

NASA Astrophysics Data System (ADS)

Zhang, Yan; Xie, Ting-Xian; Han, Ke-Li; Zhang, John Z. H.

2003-12-01

In this paper we present a time-dependent quantum wave packet calculation for the reaction of F(2P3/2,2P1/2)+H2 on the Alexander-Stark-Werner potential energy surface. The reaction probabilities and the integral cross sections for the reaction of F(2P3/2,2P1/2)+H2 (v=j=0) are computed using time-dependent quantum methods with the centrifugal sudden approximate. The results are compared with recent time-independent quantum calculations. The two-surface reaction probability for the initial ground spin-orbit state of J=0.5 is similar to the time-independent result obtained by Alexander et al. [J. Chem. Phys. 113, 11084 (2000)]. Our calculation also shows that electronic coupling has a relatively minor effect on the reactivity from the 2P3/2 state but a non-negligible one from the 2P1/2 state. By comparison with exact time-independent calculations, it is found that the Coriolis coupling plays a relatively minor role. In addition, most of the reactivity of the excited state of fluorine atom results from the spin-orbit coupling.

Halogen atom effect on the photophysical properties of substituted aza-BODIPY derivatives.

PubMed

De Simone, B C; Mazzone, G; Pirillo, J; Russo, N; Sicilia, E

2017-01-18

The influence of halogen atom substitution (Br and I), in different amounts and positions in an aza-BODIPY skeleton, on the photophysical properties of some aza-BODIPY derivatives has been investigated by using density functional theory and its time-dependent extension. The heavy atom effect on excitation energies, singlet-triplet energy gaps and spin-orbit matrix elements has been considered. The maximum absorption within the therapeutic window has been confirmed for all the aza-BODIPY derivatives. The feasible intersystem spin crossing pathways for the population of the lowest triplet state, that will depend on the values of the spin-orbit matrix elements, the energy gap as well as the orbital composition of the involved states have been found to most likely involve the S 1 and T 1 or T 2 states. The outcomes of computations support the potential therapeutic use of these compounds as photosensitizers in photodynamic therapy.

Equations of state and transport properties of mixtures in the warm dense regime

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

Hou, Yong; Dai, Jiayu; Kang, Dongdong

2015-02-15

We have performed average-atom molecular dynamics to simulate the CH and LiH mixtures in the warm dense regime, and obtained equations of state and the ionic transport properties. The electronic structures are calculated by using the modified average-atom model, which have included the broadening of energy levels, and the ion-ion pair potentials of mixtures are constructed based on the temperature-dependent density functional theory. The ionic transport properties, such as ionic diffusion and shear viscosity, are obtained through the ionic velocity correlation functions. The equations of state and transport properties for carbon, hydrogen and lithium, hydrogen mixtures in a wide regionmore » of density and temperature are calculated. Through our computing the average ionization degree, average ion-sphere diameter and transition properties in the mixture, it is shown that transport properties depend not only on the ionic mass but also on the average ionization degree.« less

A Gaussian Wave Packet Propagation Approach to Vibrationally Resolved Optical Spectra at Non-Zero Temperatures.

PubMed

Reddy, Ch Sridhar; Prasad, M Durga

2016-04-28

An effective time dependent approach based on a method that is similar to the Gaussian wave packet propagation (GWP) technique of Heller is developed for the computation of vibrationally resolved electronic spectra at finite temperatures in the harmonic, Franck-Condon/Hertzberg-Teller approximations. Since the vibrational thermal density matrix of the ground electronic surface and the time evolution operator on that surface commute, it is possible to write the spectrum generating correlation function as a trace of the time evolved doorway state. In the stated approximations, the doorway state is a superposition of the harmonic oscillator zero and one quantum eigenfunctions and thus can be propagated by the GWP. The algorithm has an O(N(3)) dependence on the number of vibrational modes. An application to pyrene absorption spectrum at two temperatures is presented as a proof of the concept.

Development and Construction of the Multimedia Web-Based Courses Based on ASP

ERIC Educational Resources Information Center

Wang, Yu; Liu, Jianbo

2011-01-01

With the quick development of internet and computer technology, more and more information acquirers begin to more depend on the network, and for the transmission route of knowledge, the advantageous state of web-based courses becomes more and more obvious. The support of modern education technology for the web-based courses would gradually replace…

Molecular reorganization of selected quinoline derivatives in the ground and excited states—Investigations via static DFT

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

Błaziak, Kacper; Panek, Jarosław J.; Jezierska, Aneta, E-mail: aneta.jezierska@chem.uni.wroc.pl

2015-07-21

Quinoline derivatives are interesting objects to study internal reorganizations due to the observed excited-state-induced intramolecular proton transfer (ESIPT). Here, we report on computations for selected 12 quinoline derivatives possessing three kinds of intramolecular hydrogen bonds. Density functional theory was employed for the current investigations. The metric and electronic structure simulations were performed for the ground state and first excited singlet and triplet states. The computed potential energy profiles do not show a spontaneous proton transfer in the ground state, whereas excited states exhibit this phenomenon. Atoms in Molecules (AIM) theory was applied to study the nature of hydrogen bonding, whereasmore » Harmonic Oscillator Model of aromaticity index (HOMA) provided data of aromaticity evolution as a derivative of the bridge proton position. The AIM-based topological analysis confirmed the presence of the intramolecular hydrogen bonding. In addition, using the theory, we were able to provide a quantitative illustration of bonding transformation: from covalent to the hydrogen. On the basis of HOMA analysis, we showed that the aromaticity of both rings is dependent on the location of the bridge proton. Further, the computed results were compared with experimental data available. Finally, ESIPT occurrence was compared for the three investigated kinds of hydrogen bridges, and competition between two bridges in one molecule was studied.« less

Problem of quantifying quantum correlations with non-commutative discord

NASA Astrophysics Data System (ADS)

Majtey, A. P.; Bussandri, D. G.; Osán, T. M.; Lamberti, P. W.; Valdés-Hernández, A.

2017-09-01

In this work we analyze a non-commutativity measure of quantum correlations recently proposed by Guo (Sci Rep 6:25241, 2016). By resorting to a systematic survey of a two-qubit system, we detected an undesirable behavior of such a measure related to its representation-dependence. In the case of pure states, this dependence manifests as a non-satisfactory entanglement measure whenever a representation other than the Schmidt's is used. In order to avoid this basis-dependence feature, we argue that a minimization procedure over the set of all possible representations of the quantum state is required. In the case of pure states, this minimization can be analytically performed and the optimal basis turns out to be that of Schmidt's. In addition, the resulting measure inherits the main properties of Guo's measure and, unlike the latter, it reduces to a legitimate entanglement measure in the case of pure states. Some examples involving general mixed states are also analyzed considering such an optimization. The results show that, in most cases of interest, the use of Guo's measure can result in an overestimation of quantum correlations. However, since Guo's measure has the advantage of being easily computable, it might be used as a qualitative estimator of the presence of quantum correlations.

Brain-computer interface technology: a review of the Second International Meeting.

PubMed

Vaughan, Theresa M; Heetderks, William J; Trejo, Leonard J; Rymer, William Z; Weinrich, Michael; Moore, Melody M; Kübler, Andrea; Dobkin, Bruce H; Birbaumer, Niels; Donchin, Emanuel; Wolpaw, Elizabeth Winter; Wolpaw, Jonathan R

2003-06-01

This paper summarizes the Brain-Computer Interfaces for Communication and Control, The Second International Meeting, held in Rensselaerville, NY, in June 2002. Sponsored by the National Institutes of Health and organized by the Wadsworth Center of the New York State Department of Health, the meeting addressed current work and future plans in brain-computer interface (BCI) research. Ninety-two researchers representing 38 different research groups from the United States, Canada, Europe, and China participated. The BCIs discussed at the meeting use electroencephalographic activity recorded from the scalp or single-neuron activity recorded within cortex to control cursor movement, select letters or icons, or operate neuroprostheses. The central element in each BCI is a translation algorithm that converts electrophysiological input from the user into output that controls external devices. BCI operation depends on effective interaction between two adaptive controllers, the user who encodes his or her commands in the electrophysiological input provided to the BCI, and the BCI that recognizes the commands contained in the input and expresses them in device control. Current BCIs have maximum information transfer rates of up to 25 b/min. Achievement of greater speed and accuracy requires improvements in signal acquisition and processing, in translation algorithms, and in user training. These improvements depend on interdisciplinary cooperation among neuroscientists, engineers, computer programmers, psychologists, and rehabilitation specialists, and on adoption and widespread application of objective criteria for evaluating alternative methods. The practical use of BCI technology will be determined by the development of appropriate applications and identification of appropriate user groups, and will require careful attention to the needs and desires of individual users.

Analytical investigation of critical phenomena in MHD power generators

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

Not Available

1980-07-31

Critical phenomena in the Arnold Engineering Development Center (AEDC) High Performance Demonstration Experiment (HPDE) and the US U-25 Experiment, are analyzed. Also analyzed are the performance of a NASA-specified 500 MW(th) flow train and computations concerning critica issues for the scale-up of MHD Generators. The HPDE is characterized by computational simulations of both the nominal conditions and the conditions during the experimental runs. The steady-state performance is discussed along with the Hall voltage overshoots during the start-up and shutdown transients. The results of simulations of the HPDE runs with codes from the Q3D and TRANSIENT code families are compared tomore » the experimental results. The results of the simulations are in good agreement with the experimental data. Additional critica phenomena analyzed in the AEDC/HPDE are the optimal load schedules, parametric variations, the parametric dependence of the electrode voltage drops, the boundary layer behavior, near electrode phenomena with finite electrode segmentation, and current distribution in the end regions. The US U-25 experiment is characterized by computational simulations of the nominal operating conditions. The steady-state performance for the nominal design of the US U-25 experiment is analyzed, as is the dependence of performance on the mass flow rate. A NASA-specified 500 MW(th) MHD flow train is characterized for computer simulation and the electrical, transport, and thermodynamic properties at the inlet plane are analyzed. Issues for the scale-up of MHD power trains are discussed. The AEDC/HPDE performance is analyzed to compare these experimental results to scale-up rules.« less

Quantum chemical methods for the investigation of photoinitiated processes in biological systems: theory and applications.

PubMed

Dreuw, Andreas

2006-11-13

With the advent of modern computers and advances in the development of efficient quantum chemical computer codes, the meaningful computation of large molecular systems at a quantum mechanical level became feasible. Recent experimental effort to understand photoinitiated processes in biological systems, for instance photosynthesis or vision, at a molecular level also triggered theoretical investigations in this field. In this Minireview, standard quantum chemical methods are presented that are applicable and recently used for the calculation of excited states of photoinitiated processes in biological molecular systems. These methods comprise configuration interaction singles, the complete active space self-consistent field method, and time-dependent density functional theory and its variants. Semiempirical approaches are also covered. Their basic theoretical concepts and mathematical equations are briefly outlined, and their properties and limitations are discussed. Recent successful applications of the methods to photoinitiated processes in biological systems are described and theoretical tools for the analysis of excited states are presented.

Barrierless association of CF2 and dissociation of C2F4 by variational transition-state theory and system-specific quantum Rice–Ramsperger–Kassel theory

PubMed Central

Bao, Junwei Lucas; Zhang, Xin

2016-01-01

Bond dissociation is a fundamental chemical reaction, and the first principles modeling of the kinetics of dissociation reactions with a monotonically increasing potential energy along the dissociation coordinate presents a challenge not only for modern electronic structure methods but also for kinetics theory. In this work, we use multifaceted variable-reaction-coordinate variational transition-state theory (VRC-VTST) to compute the high-pressure limit dissociation rate constant of tetrafluoroethylene (C2F4), in which the potential energies are computed by direct dynamics with the M08-HX exchange correlation functional. To treat the pressure dependence of the unimolecular rate constants, we use the recently developed system-specific quantum Rice–Ramsperger–Kassel theory. The calculations are carried out by direct dynamics using an exchange correlation functional validated against calculations that go beyond coupled-cluster theory with single, double, and triple excitations. Our computed dissociation rate constants agree well with the recent experimental measurements. PMID:27834727

Barrierless association of CF2 and dissociation of C2F4 by variational transition-state theory and system-specific quantum Rice-Ramsperger-Kassel theory.

PubMed

Bao, Junwei Lucas; Zhang, Xin; Truhlar, Donald G

2016-11-29

Bond dissociation is a fundamental chemical reaction, and the first principles modeling of the kinetics of dissociation reactions with a monotonically increasing potential energy along the dissociation coordinate presents a challenge not only for modern electronic structure methods but also for kinetics theory. In this work, we use multifaceted variable-reaction-coordinate variational transition-state theory (VRC-VTST) to compute the high-pressure limit dissociation rate constant of tetrafluoroethylene (C 2 F 4 ), in which the potential energies are computed by direct dynamics with the M08-HX exchange correlation functional. To treat the pressure dependence of the unimolecular rate constants, we use the recently developed system-specific quantum Rice-Ramsperger-Kassel theory. The calculations are carried out by direct dynamics using an exchange correlation functional validated against calculations that go beyond coupled-cluster theory with single, double, and triple excitations. Our computed dissociation rate constants agree well with the recent experimental measurements.

Uncertainty Quantification in Scale-Dependent Models of Flow in Porous Media: SCALE-DEPENDENT UQ

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

Tartakovsky, A. M.; Panzeri, M.; Tartakovsky, G. D.

Equations governing flow and transport in heterogeneous porous media are scale-dependent. We demonstrate that it is possible to identify a support scalemore » $$\\eta^*$$, such that the typically employed approximate formulations of Moment Equations (ME) yield accurate (statistical) moments of a target environmental state variable. Under these circumstances, the ME approach can be used as an alternative to the Monte Carlo (MC) method for Uncertainty Quantification in diverse fields of Earth and environmental sciences. MEs are directly satisfied by the leading moments of the quantities of interest and are defined on the same support scale as the governing stochastic partial differential equations (PDEs). Computable approximations of the otherwise exact MEs can be obtained through perturbation expansion of moments of the state variables in orders of the standard deviation of the random model parameters. As such, their convergence is guaranteed only for the standard deviation smaller than one. We demonstrate our approach in the context of steady-state groundwater flow in a porous medium with a spatially random hydraulic conductivity.« less

Color screening and regeneration of bottomonia in high-energy heavy-ion collisions

NASA Astrophysics Data System (ADS)

Du, X.; He, M.; Rapp, R.

2017-11-01

The production of ground-state and excited bottomonia in ultrarelativistic heavy-ion collisions is investigated within a kinetic-rate equation approach including regeneration. We augment our previous calculations by an improved treatment of medium effects, with temperature-dependent binding energies and pertinent reaction rates, B -meson resonance states in the equilibrium limit near the hadronization temperature, and a lattice-QCD based equation of state for the bulk medium. In addition to the centrality dependence of the bottomonium yields, we compute their transverse-momentum (pT) spectra and elliptic flow with momentum-dependent reaction rates and a regeneration component based on b -quark spectra from a nonperturbative transport model of heavy-quark diffusion. The latter has noticeable consequences for the shape of the bottomonium pT spectra. We quantify how uncertainties in the various modeling components affect the predictions for observables. Based on this we argue that the Υ (1 S ) suppression is a promising observable for mapping out the in-medium properties of the QCD force, while Υ (2 S ) production can help to quantify the role of regeneration from partially thermalized b quarks.

Automated Transition State Search and Its Application to Diverse Types of Organic Reactions.

PubMed

Jacobson, Leif D; Bochevarov, Art D; Watson, Mark A; Hughes, Thomas F; Rinaldo, David; Ehrlich, Stephan; Steinbrecher, Thomas B; Vaitheeswaran, S; Philipp, Dean M; Halls, Mathew D; Friesner, Richard A

2017-11-14

Transition state search is at the center of multiple types of computational chemical predictions related to mechanistic investigations, reactivity and regioselectivity predictions, and catalyst design. The process of finding transition states in practice is, however, a laborious multistep operation that requires significant user involvement. Here, we report a highly automated workflow designed to locate transition states for a given elementary reaction with minimal setup overhead. The only essential inputs required from the user are the structures of the separated reactants and products. The seamless workflow combining computational technologies from the fields of cheminformatics, molecular mechanics, and quantum chemistry automatically finds the most probable correspondence between the atoms in the reactants and the products, generates a transition state guess, launches a transition state search through a combined approach involving the relaxing string method and the quadratic synchronous transit, and finally validates the transition state via the analysis of the reactive chemical bonds and imaginary vibrational frequencies as well as by the intrinsic reaction coordinate method. Our approach does not target any specific reaction type, nor does it depend on training data; instead, it is meant to be of general applicability for a wide variety of reaction types. The workflow is highly flexible, permitting modifications such as a choice of accuracy, level of theory, basis set, or solvation treatment. Successfully located transition states can be used for setting up transition state guesses in related reactions, saving computational time and increasing the probability of success. The utility and performance of the method are demonstrated in applications to transition state searches in reactions typical for organic chemistry, medicinal chemistry, and homogeneous catalysis research. In particular, applications of our code to Michael additions, hydrogen abstractions, Diels-Alder cycloadditions, carbene insertions, and an enzyme reaction model involving a molybdenum complex are shown and discussed.

Kinetic features and non-stationary electron trapping in paraxial magnetic nozzles

NASA Astrophysics Data System (ADS)

Sánchez-Arriaga, G.; Zhou, J.; Ahedo, E.; Martínez-Sánchez, M.; Ramos, J. J.

2018-03-01

The paraxial expansion of a collisionless plasma jet into vacuum, guided by a magnetic nozzle, is studied with an Eulerian and non-stationary Vlasov-Poisson solver. Parametric analyzes varying the magnetic field expansion rate, the size of the simulation box, and the electrostatic potential fall are presented. After choosing the potential fall leading to a zero net current beam, the steady states of the simulations exhibit a quasi-neutral region followed by a downstream sheath. The latter, an unavoidable consequence of the finite size of the computational domain, does not affect the quasi-neutral region if the box size is chosen appropriately. The steady state presents a strong decay of the perpendicular temperature of the electrons, whose profile versus the inverse of the magnetic field does not depend on the expansion rate within the quasi-neutral region. As a consequence, the electron distribution function is highly anisotropic downstream. The simulations revealed that the ions reach a higher velocity during the transient than in the steady state and their distribution functions are not far from mono-energetic. The density percentage of the population of electrons trapped during the transient, which is computed self-consistently by the code, is up to 25% of the total electron density in the quasi-neutral region. It is demonstrated that the exact amount depends on the history of the system and the steady state is not unique. Nevertheless, the amount of trapped electrons is smaller than the one assumed heuristically by kinetic stationary theories.

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

Analytical second derivatives of excited-state energy within the time-dependent density functional theory coupled with a conductor-like polarizable continuum model.

PubMed

Liu, Jie; Liang, WanZhen

2013-01-14

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 Hessian within the framework of time-dependent density functional theory (TDDFT) to couple with a conductor-like polarizable continuum model (CPCM). The formalism, implementation, and application of analytical first and second energy derivatives of TDDFT/CPCM excited state with respect to the nuclear and electric perturbations are presented. Their performances are demonstrated by the calculations of excitation energies, excited-state geometries, and harmonic vibrational frequencies for a number of benchmark systems. The calculated results are in good agreement with the corresponding experimental data or other theoretical calculations, indicating the reliability of the current computer implementation of the developed algorithms. Then we made some preliminary applications to calculate the resonant Raman spectrum of 4-hydroxybenzylidene-2,3-dimethyl-imidazolinone in ethanol solution and the infrared spectra of ground and excited states of 9-fluorenone in methanol solution.

Nonequilibrium electronic transport in a one-dimensional Mott insulator

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

Heidrich-Meisner, F.; Gonzalez, Ivan; Al-Hassanieh, K. A.

2010-01-01

We calculate the nonequilibrium electronic transport properties of a one-dimensional interacting chain at half filling, coupled to noninteracting leads. The interacting chain is initially in a Mott insulator state that is driven out of equilibrium by applying a strong bias voltage between the leads. For bias voltages above a certain threshold we observe the breakdown of the Mott insulator state and the establishment of a steady-state elec- tronic current through the system. Based on extensive time-dependent density-matrix renormalization-group simulations, we show that this steady-state current always has the same functional dependence on voltage, independent of the microscopic details of themore » model and we relate the value of the threshold to the Lieb-Wu gap. We frame our results in terms of the Landau-Zener dielectric breakdown picture. Finally, we also discuss the real-time evolution of the current, and characterize the current-carrying state resulting from the breakdown of the Mott insulator by computing the double occupancy, the spin structure factor, and the entanglement entropy.« less

On the Use of Enveloping Distribution Sampling (EDS) to Compute Free Enthalpy Differences between Different Conformational States of Molecules: Application to 310-, α-, and π-Helices.

PubMed

Lin, Zhixiong; Liu, Haiyan; Riniker, Sereina; van Gunsteren, Wilfred F

2011-12-13

Enveloping distribution sampling (EDS) is a powerful method to compute relative free energies from simulation. So far, the EDS method has only been applied to alchemical free energy differences, i.e., between different Hamiltonians defining different systems, and not yet to obtain free energy differences between different conformations or conformational states of a system. In this article, we extend the EDS formalism such that it can be applied to compute free energy differences of different conformations and apply it to compute the relative free enthalpy ΔG of 310-, α-, and π-helices of an alanine deca-peptide in explicit water solvent. The resulting ΔG values are compared to those obtained by standard thermodynamic integration (TI) and from so-called end-state simulations. A TI simulation requires the definition of a λ-dependent pathway which in the present case is based on hydrogen bonds of the different helical conformations. The values of ⟨(∂VTI)/(∂λ)⟩λ show a sharp change for a particular range of λ values, which is indicative of an energy barrier along the pathway, which lowers the accuracy of the resulting ΔG value. In contrast, in a two-state EDS simulation, an unphysical reference-state Hamiltonian which connects the parts of conformational space that are relevant to the different end states is constructed automatically; that is, no pathway needs to be defined. In the simulation using this reference state, both helices were sampled, and many transitions between them occurred, thus ensuring the accuracy of the resulting free enthalpy difference. According to the EDS simulations, the free enthalpy differences of the π-helix and the 310-helix versus the α-helix are 5 kJ mol(-1) and 47 kJ mol(-1), respectively, for an alanine deca-peptide in explicit SPC water solvent using the GROMOS 53A6 force field. The EDS method, which is a particular form of umbrella sampling, is thus applicable to compute free energy differences between conformational states as well as between systems and has definite advantages over the traditional TI and umbrella sampling methods to compute relative free energies.

Dissipative production of a maximally entangled steady state of two quantum bits.

PubMed

Lin, Y; Gaebler, J P; Reiter, F; Tan, T R; Bowler, R; Sørensen, A S; Leibfried, D; Wineland, D J

2013-12-19

Entangled states are a key resource in fundamental quantum physics, quantum cryptography and quantum computation. Introduction of controlled unitary processes--quantum gates--to a quantum system has so far been the most widely used method to create entanglement deterministically. These processes require high-fidelity state preparation and minimization of the decoherence that inevitably arises from coupling between the system and the environment, and imperfect control of the system parameters. Here we combine unitary processes with engineered dissipation to deterministically produce and stabilize an approximate Bell state of two trapped-ion quantum bits (qubits), independent of their initial states. Compared with previous studies that involved dissipative entanglement of atomic ensembles or the application of sequences of multiple time-dependent gates to trapped ions, we implement our combined process using trapped-ion qubits in a continuous time-independent fashion (analogous to optical pumping of atomic states). By continuously driving the system towards the steady state, entanglement is stabilized even in the presence of experimental noise and decoherence. Our demonstration of an entangled steady state of two qubits represents a step towards dissipative state engineering, dissipative quantum computation and dissipative phase transitions. Following this approach, engineered coupling to the environment may be applied to a broad range of experimental systems to achieve desired quantum dynamics or steady states. Indeed, concurrently with this work, an entangled steady state of two superconducting qubits was demonstrated using dissipation.

Analysis of control system responses for aircraft stability and efficient numerical techniques for real-time simulations

NASA Astrophysics Data System (ADS)

Stroe, Gabriela; Andrei, Irina-Carmen; Frunzulica, Florin

2017-01-01

The objectives of this paper are the study and the implementation of both aerodynamic and propulsion models, as linear interpolations using look-up tables in a database. The aerodynamic and propulsion dependencies on state and control variable have been described by analytic polynomial models. Some simplifying hypotheses were made in the development of the nonlinear aircraft simulations. The choice of a certain technique to use depends on the desired accuracy of the solution and the computational effort to be expended. Each nonlinear simulation includes the full nonlinear dynamics of the bare airframe, with a scaled direct connection from pilot inputs to control surface deflections to provide adequate pilot control. The engine power dynamic response was modeled with an additional state equation as first order lag in the actual power level response to commanded power level was computed as a function of throttle position. The number of control inputs and engine power states varied depending on the number of control surfaces and aircraft engines. The set of coupled, nonlinear, first-order ordinary differential equations that comprise the simulation model can be represented by the vector differential equation. A linear time-invariant (LTI) system representing aircraft dynamics for small perturbations about a reference trim condition is given by the state and output equations present. The gradients are obtained numerically by perturbing each state and control input independently and recording the changes in the trimmed state and output equations. This is done using the numerical technique of central finite differences, including the perturbations of the state and control variables. For a reference trim condition of straight and level flight, linearization results in two decoupled sets of linear, constant-coefficient differential equations for longitudinal and lateral / directional motion. The linearization is valid for small perturbations about the reference trim condition. Experimental aerodynamic and thrust data are used to model the applied aerodynamic and propulsion forces and moments for arbitrary states and controls. There is no closed form solution to such problems, so the equations must be solved using numerical integration. Techniques for solving this initial value problem for ordinary differential equations are employed to obtain approximate solutions at discrete points along the aircraft state trajectory.

Comprehensive numerical methodology for direct numerical simulations of compressible Rayleigh-Taylor instability

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

Reckinger, Scott James; Livescu, Daniel; Vasilyev, Oleg V.

A comprehensive numerical methodology has been developed that handles the challenges introduced by considering the compressive nature of Rayleigh-Taylor instability (RTI) systems, which include sharp interfacial density gradients on strongly stratified background states, acoustic wave generation and removal at computational boundaries, and stratification-dependent vorticity production. The computational framework is used to simulate two-dimensional single-mode RTI to extreme late-times for a wide range of flow compressibility and variable density effects. The results show that flow compressibility acts to reduce the growth of RTI for low Atwood numbers, as predicted from linear stability analysis.

Transient upset models in computer systems

NASA Technical Reports Server (NTRS)

Mason, G. M.

1983-01-01

Essential factors for the design of transient upset monitors for computers are discussed. The upset is a system level event that is software dependent. It can occur in the program flow, the opcode set, the opcode address domain, the read address domain, and the write address domain. Most upsets are in the program flow. It is shown that simple, external monitors functioning transparently relative to the system operations can be built if a detailed accounting is made of the characteristics of the faults that can happen. Sample applications are provided for different states of the Z-80 and 8085 based system.

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

Xiong, Hui; Mignolet, Benoit; Fang, Li

The interaction of gas phase endohedral fullerene Ho3N@C80 with intense (0.1–5 × 10 14 W/cm 2), short (30 fs), 800 nm laser pulses was investigated. The power law dependence of Ho 3N@C 80 q+, q = 1–2, was found to be different from that of C 60. Time-dependent density functional theory computations revealed different light-induced ionization mechanisms. Unlike in C 60, in doped fullerenes, the breaking of the cage spherical symmetry makes super atomic molecular orbital (SAMO) states optically active. Theoretical calculations suggest that the fast ionization of the SAMO states in Ho 3N@C 80 is responsible for the nmore » = 3 power law for singly charged parent molecules at intensities lower than 1.2 × 10 14 W/cm 2.« less

Temperature dependence of the NMR spin-lattice relaxation rate for spin-1/2 chains

NASA Astrophysics Data System (ADS)

Coira, E.; Barmettler, P.; Giamarchi, T.; Kollath, C.

2016-10-01

We use recent developments in the framework of a time-dependent matrix product state method to compute the nuclear magnetic resonance relaxation rate 1 /T1 for spin-1/2 chains under magnetic field and for different Hamiltonians (XXX, XXZ, isotropically dimerized). We compute numerically the temperature dependence of the 1 /T1 . We consider both gapped and gapless phases, and also the proximity of quantum critical points. At temperatures much lower than the typical exchange energy scale, our results are in excellent agreement with analytical results, such as the ones derived from the Tomonaga-Luttinger liquid (TLL) theory and bosonization, which are valid in this regime. We also cover the regime for which the temperature T is comparable to the exchange coupling. In this case analytical theories are not appropriate, but this regime is relevant for various new compounds with exchange couplings in the range of tens of Kelvin. For the gapped phases, either the fully polarized phase for spin chains or the low-magnetic-field phase for the dimerized systems, we find an exponential decrease in Δ /(kBT ) of the relaxation time and can compute the gap Δ . Close to the quantum critical point our results are in good agreement with the scaling behavior based on the existence of free excitations.

Cluster formation in precompound nuclei in the time-dependent framework

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

Schuetrumpf, B.; Nazarewicz, W.

Background: Modern applications of nuclear time-dependent density functional theory (TDDFT) are often capable of providing quantitative description of heavy ion reactions. However, the structures of precompound (preequilibrium, prefission) states produced in heavy ion reactions are difficult to assess theoretically in TDDFT as the single-particle density alone is a weak indicator of shell structure and cluster states. Purpose: We employ the time-dependent nucleon localization function (NLF) to reveal the structure of precompound states in nuclear reactions involving light and medium-mass ions. We primarily focus on spin saturated systems with N = Z . Furthermore, we study reactions with oxygen and carbonmore » ions, for which some experimental evidence for α clustering in precompound states exists. Method: We utilize the symmetry-free TDDFT approach with the Skyrme energy density functional UNEDF1 and compute the time-dependent NLFs to describe 16O + 16O, 40Ca + 16O, 40Ca + 40Ca , and 16,18O + 12C collisions at energies above the Coulomb barrier. Results: We show that NLFs reveal a variety of time-dependent modes involving cluster structures. For instance, the 16O + 16O collision results in a vibrational mode of a quasimolecular α - 12 C - 12 C- α state. For heavier ions, a variety of cluster configurations are predicted. For the collision of 16,18O + 12C, we showed that the precompound system has a tendency to form α clusters. This result supports the experimental findings that the presence of cluster structures in the projectile and target nuclei gives rise to strong entrance channel effects and enhanced α emission. Conclusion: The time-dependent nucleon localization measure is a very good indicator of cluster structures in complex precompound states formed in heavy-ion fusion reactions. Finally, the localization reveals the presence of collective vibrations involving cluster structures, which dominate the initial dynamics of the fusing system.« less

Cluster formation in precompound nuclei in the time-dependent framework

DOE PAGES

Schuetrumpf, B.; Nazarewicz, W.

2017-12-15

Background: Modern applications of nuclear time-dependent density functional theory (TDDFT) are often capable of providing quantitative description of heavy ion reactions. However, the structures of precompound (preequilibrium, prefission) states produced in heavy ion reactions are difficult to assess theoretically in TDDFT as the single-particle density alone is a weak indicator of shell structure and cluster states. Purpose: We employ the time-dependent nucleon localization function (NLF) to reveal the structure of precompound states in nuclear reactions involving light and medium-mass ions. We primarily focus on spin saturated systems with N = Z . Furthermore, we study reactions with oxygen and carbonmore » ions, for which some experimental evidence for α clustering in precompound states exists. Method: We utilize the symmetry-free TDDFT approach with the Skyrme energy density functional UNEDF1 and compute the time-dependent NLFs to describe 16O + 16O, 40Ca + 16O, 40Ca + 40Ca , and 16,18O + 12C collisions at energies above the Coulomb barrier. Results: We show that NLFs reveal a variety of time-dependent modes involving cluster structures. For instance, the 16O + 16O collision results in a vibrational mode of a quasimolecular α - 12 C - 12 C- α state. For heavier ions, a variety of cluster configurations are predicted. For the collision of 16,18O + 12C, we showed that the precompound system has a tendency to form α clusters. This result supports the experimental findings that the presence of cluster structures in the projectile and target nuclei gives rise to strong entrance channel effects and enhanced α emission. Conclusion: The time-dependent nucleon localization measure is a very good indicator of cluster structures in complex precompound states formed in heavy-ion fusion reactions. Finally, the localization reveals the presence of collective vibrations involving cluster structures, which dominate the initial dynamics of the fusing system.« less

Cluster formation in precompound nuclei in the time-dependent framework

NASA Astrophysics Data System (ADS)

Schuetrumpf, B.; Nazarewicz, W.

2017-12-01

Background: Modern applications of nuclear time-dependent density functional theory (TDDFT) are often capable of providing quantitative description of heavy ion reactions. However, the structures of precompound (preequilibrium, prefission) states produced in heavy ion reactions are difficult to assess theoretically in TDDFT as the single-particle density alone is a weak indicator of shell structure and cluster states. Purpose: We employ the time-dependent nucleon localization function (NLF) to reveal the structure of precompound states in nuclear reactions involving light and medium-mass ions. We primarily focus on spin saturated systems with N =Z . Furthermore, we study reactions with oxygen and carbon ions, for which some experimental evidence for α clustering in precompound states exists. Method: We utilize the symmetry-free TDDFT approach with the Skyrme energy density functional UNEDF1 and compute the time-dependent NLFs to describe 16O + 16O,40Ca + 16O, 40Ca + 40Ca, and O,1816 + 12C collisions at energies above the Coulomb barrier. Results: We show that NLFs reveal a variety of time-dependent modes involving cluster structures. For instance, the 16O + 16O collision results in a vibrational mode of a quasimolecular α - 12C - 12C-α state. For heavier ions, a variety of cluster configurations are predicted. For the collision of O,1816 + 12C, we showed that the precompound system has a tendency to form α clusters. This result supports the experimental findings that the presence of cluster structures in the projectile and target nuclei gives rise to strong entrance channel effects and enhanced α emission. Conclusion: The time-dependent nucleon localization measure is a very good indicator of cluster structures in complex precompound states formed in heavy-ion fusion reactions. The localization reveals the presence of collective vibrations involving cluster structures, which dominate the initial dynamics of the fusing system.

A computational neural model of goal-directed utterance selection.

PubMed

Klein, Michael; Kamp, Hans; Palm, Guenther; Doya, Kenji

2010-06-01

It is generally agreed that much of human communication is motivated by extra-linguistic goals: we often make utterances in order to get others to do something, or to make them support our cause, or adopt our point of view, etc. However, thus far a computational foundation for this view on language use has been lacking. In this paper we propose such a foundation using Markov Decision Processes. We borrow computational components from the field of action selection and motor control, where a neurobiological basis of these components has been established. In particular, we make use of internal models (i.e., next-state transition functions defined on current state action pairs). The internal model is coupled with reinforcement learning of a value function that is used to assess the desirability of any state that utterances (as well as certain non-verbal actions) can bring about. This cognitive architecture is tested in a number of multi-agent game simulations. In these computational experiments an agent learns to predict the context-dependent effects of utterances by interacting with other agents that are already competent speakers. We show that the cognitive architecture can account for acquiring the capability of deciding when to speak in order to achieve a certain goal (instead of performing a non-verbal action or simply doing nothing), whom to address and what to say. Copyright 2010 Elsevier Ltd. All rights reserved.

Quantum wavepacket ab initio molecular dynamics: an approach for computing dynamically averaged vibrational spectra including critical nuclear quantum effects.

PubMed

Sumner, Isaiah; Iyengar, Srinivasan S

2007-10-18

We have introduced a computational methodology to study vibrational spectroscopy in clusters inclusive of critical nuclear quantum effects. This approach is based on the recently developed quantum wavepacket ab initio molecular dynamics method that combines quantum wavepacket dynamics with ab initio molecular dynamics. The computational efficiency of the dynamical procedure is drastically improved (by several orders of magnitude) through the utilization of wavelet-based techniques combined with the previously introduced time-dependent deterministic sampling procedure measure to achieve stable, picosecond length, quantum-classical dynamics of electrons and nuclei in clusters. The dynamical information is employed to construct a novel cumulative flux/velocity correlation function, where the wavepacket flux from the quantized particle is combined with classical nuclear velocities to obtain the vibrational density of states. The approach is demonstrated by computing the vibrational density of states of [Cl-H-Cl]-, inclusive of critical quantum nuclear effects, and our results are in good agreement with experiment. A general hierarchical procedure is also provided, based on electronic structure harmonic frequencies, classical ab initio molecular dynamics, computation of nuclear quantum-mechanical eigenstates, and employing quantum wavepacket ab initio dynamics to understand vibrational spectroscopy in hydrogen-bonded clusters that display large degrees of anharmonicities.

Comprehensive national database of tree effects on air quality and human health in the United States

Treesearch

Satoshi Hirabayashi; David J. Nowak

2016-01-01

Trees remove air pollutants through dry deposition processes depending upon forest structure, meteorology, and air quality that vary across space and time. Employing nationally available forest, weather, air pollution and human population data for 2010, computer simulations were performed for deciduous and evergreen trees with varying leaf area index for rural and...

Spin textures on general surfaces of the correlated topological insulator SmB6

NASA Astrophysics Data System (ADS)

Baruselli, Pier Paolo; Vojta, Matthias

2016-05-01

Employing the k .p expansion for a family of tight-binding models for SmB6, we analytically compute topological surface states on a generic (l m n ) surface. We show how the Dirac-cone spin structure depends on model ingredients and on the angle θ between the surface normal and the main crystal axes. We apply the general theory to (001), (110), (111), and (210) surfaces, for which we provide concrete predictions for the spin pattern of surface states which we also compare with tight-binding results. As shown in previous work, the spin pattern on a (001 ) surface can be related to the value of mirror Chern numbers, and we explore the possibility of topological phase transitions between states with different mirror Chern numbers and the associated change of the spin structure of surface states. Such transitions may be accessed by varying either the hybridization between conduction and f electrons or the crystal-field splitting of the low-energy f multiplets, and we compute corresponding phase diagrams. Experimentally, chemical doping is a promising route to realize such transitions.

Rovibrational spectroscopy using a kinetic energy operator in Eckart frame and the multi-configuration time-dependent Hartree (MCTDH) approach

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

Sadri, Keyvan, E-mail: keyvan.sadri@pci.uni-heidelberg.de; Meyer, Hans-Dieter, E-mail: hans-dieter.meyer@pci.uni-heidelberg.de; Lauvergnat, David, E-mail: david.lauvergnat@u-psud.fr

2014-09-21

For computational rovibrational spectroscopy the choice of the frame is critical for an approximate separation of overall rotation from internal motions. To minimize the coupling between internal coordinates and rotation, Eckart proposed a condition [“Some studies concerning rotating axes and polyatomic molecules,” Phys. Rev. 47, 552–558 (1935)] and a frame that fulfills this condition is hence called an Eckart frame. A method is developed to introduce in a systematic way the Eckart frame for the expression of the kinetic energy operator (KEO) in the polyspherical approach. The computed energy levels of a water molecule are compared with those obtained usingmore » a KEO in the standard definition of the Body-fixed frame of the polyspherical approach. The KEO in the Eckart frame leads to a faster convergence especially for large J states and vibrationally excited states. To provide an example with more degrees of freedom, rotational states of the vibrational ground state of the trans nitrous acid (HONO) are also investigated.« less

Detonation Propagation in Slabs and Axisymmetric Rate Sticks

NASA Astrophysics Data System (ADS)

Romick, Christopher; Aslam, Tariq

Insensitive high explosives (IHE) have many benefits; however, these IHEs exhibit longer reaction zones than more conventional high explosives (HE). This makes IHEs less ideal explosives and more susceptible to edge effects as well as other performance degradation issues. Thus, there is a resulting reduction in the detonation speed within the explosive. Many HE computational models, e. g. WSD, SURF, CREST, have shock-dependent reaction rates. This dependency places a high value on having an accurate shock speed. In the common practice of shock-capturing, there is ambiguity in the shock-state due to smoothing of the shock-front. Moreover, obtaining an accurate shock speed with shock-capturing becomes prohibitively computationally expensive in multiple dimensions. The use of shock-fitting removes the ambiguity of the shock-state as it is one of the boundaries. As such, the required resolution for a given error in the detonation speed is less than with shock-capturing. This allows for further insight into performance degradation. A two-dimensional shock-fitting scheme has been developed for unconfined slabs and rate sticks of HE. The HE modeling is accomplished by Euler equations utilizing several models with single-step irreversible kinetics in slab and rate stick geometries. Department of Energy - LANL.

Finding the best resolution for the Kingman-Tajima coalescent: theory and applications.

PubMed

Sainudiin, Raazesh; Stadler, Tanja; Véber, Amandine

2015-05-01

Many summary statistics currently used in population genetics and in phylogenetics depend only on a rather coarse resolution of the underlying tree (the number of extant lineages, for example). Hence, for computational purposes, working directly on these resolutions appears to be much more efficient. However, this approach seems to have been overlooked in the past. In this paper, we describe six different resolutions of the Kingman-Tajima coalescent together with the corresponding Markov chains, which are essential for inference methods. Two of the resolutions are the well-known n-coalescent and the lineage death process due to Kingman. Two other resolutions were mentioned by Kingman and Tajima, but never explicitly formalized. Another two resolutions are novel, and complete the picture of a multi-resolution coalescent. For all of them, we provide the forward and backward transition probabilities, the probability of visiting a given state as well as the probability of a given realization of the full Markov chain. We also provide a description of the state-space that highlights the computational gain obtained by working with lower-resolution objects. Finally, we give several examples of summary statistics that depend on a coarser resolution of Kingman's coalescent, on which simulations are usually based.

Intrinsic errors in transporting a single-spin qubit through a double quantum dot

NASA Astrophysics Data System (ADS)

Li, Xiao; Barnes, Edwin; Kestner, J. P.; Das Sarma, S.

2017-07-01

Coherent spatial transport or shuttling of a single electron spin through semiconductor nanostructures is an important ingredient in many spintronic and quantum computing applications. In this work we analyze the possible errors in solid-state quantum computation due to leakage in transporting a single-spin qubit through a semiconductor double quantum dot. In particular, we consider three possible sources of leakage errors associated with such transport: finite ramping times, spin-dependent tunneling rates between quantum dots induced by finite spin-orbit couplings, and the presence of multiple valley states. In each case we present quantitative estimates of the leakage errors, and discuss how they can be minimized. The emphasis of this work is on how to deal with the errors intrinsic to the ideal semiconductor structure, such as leakage due to spin-orbit couplings, rather than on errors due to defects or noise sources. In particular, we show that in order to minimize leakage errors induced by spin-dependent tunnelings, it is necessary to apply pulses to perform certain carefully designed spin rotations. We further develop a formalism that allows one to systematically derive constraints on the pulse shapes and present a few examples to highlight the advantage of such an approach.

Influence of the aggregate state on band structure and optical properties of C60 computed with different methods

NASA Astrophysics Data System (ADS)

Pal, Amrita; Arabnejad, Saeid; Yamashita, Koichi; Manzhos, Sergei

2018-05-01

C60 and C60 based molecules are efficient acceptors and electron transport layers for planar perovskite solar cells. While properties of these molecules are well studied by ab initio methods, those of solid C60, specifically its optical absorption properties, are not. We present a combined density functional theory-Density Functional Tight Binding (DFTB) study of the effect of solid state packing on the band structure and optical absorption of C60. The valence and conduction band edge energies of solid C60 differ on the order of 0.1 eV from single molecule frontier orbital energies. We show that calculations of optical properties using linear response time dependent-DFT(B) or the imaginary part of the dielectric constant (dipole approximation) can result in unrealistically large redshifts in the presence of intermolecular interactions compared to available experimental data. We show that optical spectra computed from the frequency-dependent real polarizability can better reproduce the effect of C60 aggregation on optical absorption, specifically with a generalized gradient approximation functional, and may be more suited to study effects of molecular aggregation.

Reconstruction of an Immune Dynamic Model to Simulate the Contrasting Role of Auxin and Cytokinin in Plant Immunity.

PubMed

Kaltdorf, Martin; Dandekar, Thomas; Naseem, Muhammad

2017-01-01

In order to increase our understanding of biological dependencies in plant immune signaling pathways, the known interactions involved in plant immune networks are modeled. This allows computational analysis to predict the functions of growth related hormones in plant-pathogen interaction. The SQUAD (Standardized Qualitative Dynamical Systems) algorithm first determines stable system states in the network and then use them to compute continuous dynamical system states. Our reconstructed Boolean model encompassing hormone immune networks of Arabidopsis thaliana (Arabidopsis) and pathogenicity factors injected by model pathogen Pseudomonas syringae pv. tomato DC3000 (Pst DC3000) can be exploited to determine the impact of growth hormones in plant immunity. We describe a detailed working protocol how to use the modified SQUAD-package by exemplifying the contrasting effects of auxin and cytokinins in shaping plant-pathogen interaction.

Power series solution of the inhomogeneous exclusion process

NASA Astrophysics Data System (ADS)

Szavits-Nossan, Juraj; Romano, M. Carmen; Ciandrini, Luca

2018-05-01

We develop a power series method for the nonequilibrium steady state of the inhomogeneous one-dimensional totally asymmetric simple exclusion process (TASEP) in contact with two particle reservoirs and with site-dependent hopping rates in the bulk. The power series is performed in the entrance or exit rates governing particle exchange with the reservoirs, and the corresponding particle current is computed analytically up to the cubic term in the entry or exit rate, respectively. We also show how to compute higher-order terms using combinatorial objects known as Young tableaux. Our results address the long outstanding problem of finding the exact nonequilibrium steady state of the inhomogeneous TASEP. The findings are particularly relevant to the modeling of mRNA translation in which the rate of translation initiation, corresponding to the entrance rate in the TASEP, is typically small.

Photophysical properties of Schiff's bases from 3-(1,3-benzothiazol-2-yl)-2-hydroxy naphthalene-1-carbaldehyde.

PubMed

Satam, Manjaree A; Telore, Rahul D; Sekar, Nagaiyan

2014-11-11

A series of novel Schiff's bases have been synthesized from 3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalene-1-carbaldehyde. The presence of hydroxyl group ortho to the benzothiazolyl group as well as the imine linkage lead to the occurrence of excited state intramolecular proton transfer process. The computational strategy was used to study the ESIPT process of the synthesized Schiff's bases, which revealed surprisingly that the keto form predominantly exists in the ground state contradicting the ESIPT process. Density functional theory and time dependent density functional theory have been used to investigate the structural parameters and photophysical properties in different solvents of one of the Schiff's bases. The experimental results correlate well with the computed results. All Schiff's bases show good thermal stability. Copyright © 2014 Elsevier B.V. All rights reserved.

Cosmological implications of quantum entanglement in the multiverse

NASA Astrophysics Data System (ADS)

Kanno, Sugumi

2015-12-01

We explore the cosmological implications of quantum entanglement between two causally disconnected universes in the multiverse. We first consider two causally separated de Sitter spaces with a state which is initially entangled. We derive the reduced density matrix of our universe and compute the spectrum of vacuum fluctuations. We then consider the same system with an initially non-entangled state. We find that due to quantum interference scale dependent modulations may enter the spectrum for the case of initially non-entangled state. This gives rise to the possibility that the existence of causally disconnected universes may be experimentally tested by analyzing correlators in detail.

A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule

NASA Astrophysics Data System (ADS)

Egidi, Franco; Segado, Mireia; Koch, Henrik; Cappelli, Chiara; Barone, Vincenzo

2014-12-01

In this work, we report a comparative study of computed excitation energies, oscillator strengths, and excited-state energy gradients of (S)-nicotine, chosen as a test case, using multireference methods, coupled cluster singles and doubles, and methods based on time-dependent density functional theory. This system was chosen because its apparent simplicity hides a complex electronic structure, as several different types of valence excitations are possible, including n-π*, π-π*, and charge-transfer states, and in order to simulate its spectrum it is necessary to describe all of them consistently well by the chosen method.

A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule

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

Egidi, Franco, E-mail: franco.egidi@sns.it; Segado, Mireia; Barone, Vincenzo, E-mail: vincenzo.barone@sns.it

In this work, we report a comparative study of computed excitation energies, oscillator strengths, and excited-state energy gradients of (S)-nicotine, chosen as a test case, using multireference methods, coupled cluster singles and doubles, and methods based on time-dependent density functional theory. This system was chosen because its apparent simplicity hides a complex electronic structure, as several different types of valence excitations are possible, including n-π{sup *}, π-π{sup *}, and charge-transfer states, and in order to simulate its spectrum it is necessary to describe all of them consistently well by the chosen method.

Method for discovering relationships in data by dynamic quantum clustering

DOEpatents

Weinstein, Marvin; Horn, David

2017-05-09

Data clustering is provided according to a dynamical framework based on quantum mechanical time evolution of states corresponding to data points. To expedite computations, we can approximate the time-dependent Hamiltonian formalism by a truncated calculation within a set of Gaussian wave-functions (coherent states) centered around the original points. This allows for analytic evaluation of the time evolution of all such states, opening up the possibility of exploration of relationships among data-points through observation of varying dynamical-distances among points and convergence of points into clusters. This formalism may be further supplemented by preprocessing, such as dimensional reduction through singular value decomposition and/or feature filtering.

Method for discovering relationships in data by dynamic quantum clustering

DOEpatents

Weinstein, Marvin; Horn, David

2014-10-28

Data clustering is provided according to a dynamical framework based on quantum mechanical time evolution of states corresponding to data points. To expedite computations, we can approximate the time-dependent Hamiltonian formalism by a truncated calculation within a set of Gaussian wave-functions (coherent states) centered around the original points. This allows for analytic evaluation of the time evolution of all such states, opening up the possibility of exploration of relationships among data-points through observation of varying dynamical-distances among points and convergence of points into clusters. This formalism may be further supplemented by preprocessing, such as dimensional reduction through singular value decomposition and/or feature filtering.

Pulse width and height modulation for multi-level resistance in bi-layer TaOx based RRAM

NASA Astrophysics Data System (ADS)

Alamgir, Zahiruddin; Beckmann, Karsten; Holt, Joshua; Cady, Nathaniel C.

2017-08-01

Mutli-level switching in resistive memory devices enables a wide range of computational paradigms, including neuromorphic and cognitive computing. To this end, we have developed a bi-layer tantalum oxide based resistive random access memory device using Hf as the oxygen exchange layer. Multiple, discrete resistance levels were achieved by modulating the RESET pulse width and height, ranging from 2 kΩ to several MΩ. For a fixed pulse height, OFF state resistance was found to increase gradually with the increase in the pulse width, whereas for a fixed pulse width, the increase in the pulse height resulted in drastic changes in resistance. Resistive switching in these devices transitioned from Schottky emission in the OFF state to tunneling based conduction in the ON state, based on I-V curve fitting and temperature dependent current measurements. These devices also demonstrated endurance of more than 108 cycles with a satisfactory Roff/Ron ratio and retention greater than 104 s.

Complex basis functions for molecular resonances: Methodology and applications

NASA Astrophysics Data System (ADS)

White, Alec; McCurdy, C. William; Head-Gordon, Martin

The computation of positions and widths of metastable electronic states is a challenge for molecular electronic structure theory because, in addition to the difficulty of the many-body problem, such states obey scattering boundary conditions. These resonances cannot be addressed with naïve application of traditional bound state electronic structure theory. Non-Hermitian electronic structure methods employing complex basis functions is one way that we may rigorously treat resonances within the framework of traditional electronic structure theory. In this talk, I will discuss our recent work in this area including the methodological extension from single determinant SCF-based approaches to highly correlated levels of wavefunction-based theory such as equation of motion coupled cluster and many-body perturbation theory. These approaches provide a hierarchy of theoretical methods for the computation of positions and widths of molecular resonances. Within this framework, we may also examine properties of resonances including the dependence of these parameters on molecular geometry. Some applications of these methods to temporary anions and dianions will also be discussed.

Relative multiplexing for minimising switching in linear-optical quantum computing

NASA Astrophysics Data System (ADS)

Gimeno-Segovia, Mercedes; Cable, Hugo; Mendoza, Gabriel J.; Shadbolt, Pete; Silverstone, Joshua W.; Carolan, Jacques; Thompson, Mark G.; O'Brien, Jeremy L.; Rudolph, Terry

2017-06-01

Many existing schemes for linear-optical quantum computing (LOQC) depend on multiplexing (MUX), which uses dynamic routing to enable near-deterministic gates and sources to be constructed using heralded, probabilistic primitives. MUXing accounts for the overwhelming majority of active switching demands in current LOQC architectures. In this manuscript we introduce relative multiplexing (RMUX), a general-purpose optimisation which can dramatically reduce the active switching requirements for MUX in LOQC, and thereby reduce hardware complexity and energy consumption, as well as relaxing demands on performance for various photonic components. We discuss the application of RMUX to the generation of entangled states from probabilistic single-photon sources, and argue that an order of magnitude improvement in the rate of generation of Bell states can be achieved. In addition, we apply RMUX to the proposal for percolation of a 3D cluster state by Gimeno-Segovia et al (2015 Phys. Rev. Lett. 115 020502), and we find that RMUX allows an 2.4× increase in loss tolerance for this architecture.

Forced pitch motion of wind turbines

NASA Astrophysics Data System (ADS)

Leble, V.; Barakos, G.

2016-09-01

The possibility of a wind turbine entering vortex ring state during pitching oscillations is explored in this paper. The aerodynamic performance of the rotor was computed using the Helicopter Multi-Block flow solver. This code solves the Navier-Stokes equations in integral form using the arbitrary Lagrangian-Eulerian formulation for time-dependent domains with moving boundaries. A 10-MW wind turbine was put to perform yawing and pitching oscillations suggesting the partial vortex ring state during pitching motion. The results also show the strong effect of the frequency and amplitude of oscillations on the wind turbine performance.

Constant pH simulations of pH responsive polymers

NASA Astrophysics Data System (ADS)

Sharma, Arjun; Smith, J. D.; Walters, Keisha B.; Rick, Steven W.

2016-12-01

Polyacidic polymers can change structure over a narrow range of pH in a competition between the hydrophobic effect, which favors a compact state, and electrostatic repulsion, which favors an extended state. Constant pH molecular dynamics computer simulations of poly(methacrylic acid) reveal that there are two types of structural changes, one local and one global, which make up the overall response. The local structural response depends on the tacticity of the polymer and leads to different cooperative effects for polymers with different stereochemistries, demonstrating both positive and negative cooperativities.

The science of computing - Parallel computation

NASA Technical Reports Server (NTRS)

Denning, P. J.

1985-01-01

Although parallel computation architectures have been known for computers since the 1920s, it was only in the 1970s that microelectronic components technologies advanced to the point where it became feasible to incorporate multiple processors in one machine. Concommitantly, the development of algorithms for parallel processing also lagged due to hardware limitations. The speed of computing with solid-state chips is limited by gate switching delays. The physical limit implies that a 1 Gflop operational speed is the maximum for sequential processors. A computer recently introduced features a 'hypercube' architecture with 128 processors connected in networks at 5, 6 or 7 points per grid, depending on the design choice. Its computing speed rivals that of supercomputers, but at a fraction of the cost. The added speed with less hardware is due to parallel processing, which utilizes algorithms representing different parts of an equation that can be broken into simpler statements and processed simultaneously. Present, highly developed computer languages like FORTRAN, PASCAL, COBOL, etc., rely on sequential instructions. Thus, increased emphasis will now be directed at parallel processing algorithms to exploit the new architectures.

HO + CO reaction rates and H/D kinetic isotope effects: master equation models with ab initio SCTST rate constants.

PubMed

Weston, Ralph E; Nguyen, Thanh Lam; Stanton, John F; Barker, John R

2013-02-07

Ab initio microcanonical rate constants were computed using Semi-Classical Transition State Theory (SCTST) and used in two master equation formulations (1D, depending on active energy with centrifugal corrections, and 2D, depending on total energy and angular momentum) to compute temperature-dependent rate constants for the title reactions using a potential energy surface obtained by sophisticated ab initio calculations. The 2D master equation was used at the P = 0 and P = ∞ limits, while the 1D master equation with centrifugal corrections and an empirical energy transfer parameter could be used over the entire pressure range. Rate constants were computed for 75 K ≤ T ≤ 2500 K and 0 ≤ [He] ≤ 10(23) cm(-3). For all temperatures and pressures important for combustion and for the terrestrial atmosphere, the agreement with the experimental rate constants is very good, but at very high pressures and T ≤ 200 K, the theoretical rate constants are significantly smaller than the experimental values. This effect is possibly due to the presence in the experiments of dimers and prereactive complexes, which were not included in the model calculations. The computed H/D kinetic isotope effects are in acceptable agreement with experimental data, which show considerable scatter. Overall, the agreement between experimental and theoretical H/D kinetic isotope effects is much better than in previous work, and an assumption of non-RRKM behavior does not appear to be needed to reproduce experimental observations.

Quantum Spectra and Dynamics

NASA Astrophysics Data System (ADS)

Arce, Julio Cesar

1992-01-01

This work focuses on time-dependent quantum theory and methods for the study of the spectra and dynamics of atomic and molecular systems. Specifically, we have addressed the following two problems: (i) Development of a time-dependent spectral method for the construction of spectra of simple quantum systems--This includes the calculation of eigenenergies, the construction of bound and continuum eigenfunctions, and the calculation of photo cross-sections. Computational applications include the quadrupole photoabsorption spectra and dissociation cross-sections of molecular hydrogen from various vibrational states in its ground electronic potential -energy curve. This method is seen to provide an advantageous alternative, both from the computational and conceptual point of view, to existing standard methods. (ii) Explicit time-dependent formulation of photoabsorption processes --Analytical solutions of the time-dependent Schrodinger equation are constructed and employed for the calculation of probability densities, momentum distributions, fluxes, transition rates, expectation values and correlation functions. These quantities are seen to establish the link between the dynamics and the calculated, or measured, spectra and cross-sections, and to clarify the dynamical nature of the excitation, transition and ejection processes. Numerical calculations on atomic and molecular hydrogen corroborate and complement the previous results, allowing the identification of different regimes during the photoabsorption process.

Effects of convection electric field on upwelling and escape of ionospheric O(+)

NASA Technical Reports Server (NTRS)

Cladis, J. B.; Chiu, Yam T.; Peterson, William K.

1992-01-01

A Monte Carlo code is used to explore the full effects of the convection electric field on distributions of upflowing O(+) ions from the cusp/cleft ionosphere. Trajectories of individual ions/neutrals are computed as they undergo multiple charge-exchange collisions. In the ion state, the trajectories are computed in realistic models of the magnetic field and the convection, corotation, and ambipolar electric fields. The effects of ion-ion collisions are included, and the trajectories are computed with and without simultaneous stochastic heating perpendicular to the magnetic field by a realistic model of broadband, low frequency waves. In the neutral state, ballistic trajectories in the gravitational field are computed. The initial conditions of the ions, in addition to ambipolar electric field and the number densities and temperatures of O(+), H(+), and electrons as a function of height in the cusp/cleft region were obtained from the results of Gombosi and Killeen (1987), who used a hydrodynamic code to simulate the time-dependent frictional-heating effects in a magnetic tube during its motion though the convection throat. The distribution of the ion fluxes as a function of height are constructed from the case histories.

Electro-mechanical analysis of composite and sandwich multilayered structures by shell elements with node-dependent kinematics

NASA Astrophysics Data System (ADS)

Carrera; Valvano; Kulikov

2018-01-01

In this work, a new class of finite elements for the analysis of composite and sandwich shells embedding piezoelectric skins and patches is proposed. The main idea of models coupling is developed by presenting the concept of nodal dependent kinematics where the same finite element can present at each node a different approximation of the main unknowns by setting a node-wise through-the-thickness approximation base. In a global/local approach scenario, the computational costs can be reduced drastically by assuming refined theories only in those zones/nodes of the structural domain where the resulting strain and stress states, and their electro-mechanical coupling present a complex distribution. Several numerical investigations are carried out to validate the accuracy and efficiency of the present shell element. An accurate representation of mechanical stresses and electric displacements in localized zones is possible with reduction of the computational costs if an accurate distribution of the higher-order kinematic capabilities is performed. On the contrary, the accuracy of the solution in terms of mechanical displacements and electric potential values depends on the global approximation over the whole structure. The efficacy of the present node-dependent variable kinematic models, thus, depends on the characteristics of the problem under consideration as well as on the required analysis type.

On the ab initio calculation of vibrational formation entropy of point defect: the case of the silicon vacancy

NASA Astrophysics Data System (ADS)

Seeberger, Pia; Vidal, Julien

2017-08-01

Formation entropy of point defects is one of the last crucial elements required to fully describe the temperature dependence of point defect formation. However, while many attempts have been made to compute them for very complicated systems, very few works have been carried out such as to assess the different effects of finite size effects and precision on such quantity. Large discrepancies can be found in the literature for a system as primitive as the silicon vacancy. In this work, we have proposed a systematic study of formation entropy for silicon vacancy in its 3 stable charge states: neutral, +2 and -2 for supercells with size not below 432 atoms. Rationalization of the formation entropy is presented, highlighting importance of finite size error and the difficulty to compute such quantities due to high numerical requirement. It is proposed that the direct calculation of formation entropy of VSi using first principles methods will be plagued by very high computational workload (or large numerical errors) and finite size dependent results.

Self-consistent predictor/corrector algorithms for stable and efficient integration of the time-dependent Kohn-Sham equation

NASA Astrophysics Data System (ADS)

Zhu, Ying; Herbert, John M.

2018-01-01

The "real time" formulation of time-dependent density functional theory (TDDFT) involves integration of the time-dependent Kohn-Sham (TDKS) equation in order to describe the time evolution of the electron density following a perturbation. This approach, which is complementary to the more traditional linear-response formulation of TDDFT, is more efficient for computation of broad-band spectra (including core-excited states) and for systems where the density of states is large. Integration of the TDKS equation is complicated by the time-dependent nature of the effective Hamiltonian, and we introduce several predictor/corrector algorithms to propagate the density matrix, one of which can be viewed as a self-consistent extension of the widely used modified-midpoint algorithm. The predictor/corrector algorithms facilitate larger time steps and are shown to be more efficient despite requiring more than one Fock build per time step, and furthermore can be used to detect a divergent simulation on-the-fly, which can then be halted or else the time step modified.

Activity-Dependent Downscaling of Subthreshold Synaptic Inputs during Slow-Wave-Sleep-like Activity In Vivo.

PubMed

González-Rueda, Ana; Pedrosa, Victor; Feord, Rachael C; Clopath, Claudia; Paulsen, Ole

2018-03-21

Activity-dependent synaptic plasticity is critical for cortical circuit refinement. The synaptic homeostasis hypothesis suggests that synaptic connections are strengthened during wake and downscaled during sleep; however, it is not obvious how the same plasticity rules could explain both outcomes. Using whole-cell recordings and optogenetic stimulation of presynaptic input in urethane-anesthetized mice, which exhibit slow-wave-sleep (SWS)-like activity, we show that synaptic plasticity rules are gated by cortical dynamics in vivo. While Down states support conventional spike timing-dependent plasticity, Up states are biased toward depression such that presynaptic stimulation alone leads to synaptic depression, while connections contributing to postsynaptic spiking are protected against this synaptic weakening. We find that this novel activity-dependent and input-specific downscaling mechanism has two important computational advantages: (1) improved signal-to-noise ratio, and (2) preservation of previously stored information. Thus, these synaptic plasticity rules provide an attractive mechanism for SWS-related synaptic downscaling and circuit refinement. Copyright © 2018 The Author(s). Published by Elsevier Inc. All rights reserved.

Correlation analysis between the current fluctuation characteristics and the conductive filament morphology of HfO2-based memristor

NASA Astrophysics Data System (ADS)

Li, Yi; Yin, Kang-Sheng; Zhang, Mei-Yun; Cheng, Long; Lu, Ke; Long, Shi-Bing; Zhou, Yaxiong; Wang, Zhuorui; Xue, Kan-Hao; Liu, Ming; Miao, Xiang-Shui

2017-11-01

Memristors are attracting considerable interest for their prospective applications in nonvolatile memory, neuromorphic computing, and in-memory computing. However, the nature of resistance switching is still under debate, and current fluctuation in memristors is one of the critical concerns for stable performance. In this work, random telegraph noise (RTN) as the indication of current instabilities in distinct resistance states of the Pt/Ti/HfO2/W memristor is thoroughly investigated. Standard two-level digital-like RTN, multilevel current instabilities with non-correlation/correlation defects, and irreversible current transitions are observed and analyzed. The dependence of RTN on the resistance and read bias reveals that the current fluctuation depends strongly on the morphology and evolution of the conductive filament composed of oxygen vacancies. Our results link the current fluctuation behaviors to the evolution of the conductive filament and will guide continuous optimization of memristive devices.

Semi-empirical anzatz for Helmholtz free energy calculation: Thermal properties of silver along shock Hugoniot

NASA Astrophysics Data System (ADS)

Joshi, R. H.; Thakore, B. Y.; Bhatt, N. K.; Vyas, P. R.; Jani, A. R.

2018-02-01

A density functional theory along with electronic contribution is used to compute quasiharmonic total energy for silver, whereas explicit phonon anharmonic contribution is added through perturbative term in temperature. Within the Mie-Grüneisen approach, we propose a consistent computational scheme for calculating various thermophysical properties of a substance, in which the required Grüneisen parameter γth is calculated from the knowledge of binding energy. The present study demonstrates that no separate relation for volume dependence for γth is needed, and complete thermodynamics under simultaneous high-temperature and high-pressure condition can be derived in a consistent manner. We have calculated static and dynamic equation of states and some important thermodynamic properties along the shock Hugoniot. A careful examination of temperature dependence of Grüneisen parameter reveals the importance of temperature-effect on various thermal properties.

LSENS, a general chemical kinetics and sensitivity analysis code for gas-phase reactions: User's guide

NASA Technical Reports Server (NTRS)

Radhakrishnan, Krishnan; Bittker, David A.

1993-01-01

A general chemical kinetics and sensitivity analysis code for complex, homogeneous, gas-phase reactions is described. The main features of the code, LSENS, are its flexibility, efficiency and convenience in treating many different chemical reaction models. The models include static system, steady, one-dimensional, inviscid flow, shock initiated reaction, and a perfectly stirred reactor. In addition, equilibrium computations can be performed for several assigned states. An implicit numerical integration method, which works efficiently for the extremes of very fast and very slow reaction, is used for solving the 'stiff' differential equation systems that arise in chemical kinetics. For static reactions, sensitivity coefficients of all dependent variables and their temporal derivatives with respect to the initial values of dependent variables and/or the rate coefficient parameters can be computed. This paper presents descriptions of the code and its usage, and includes several illustrative example problems.

Decision making in recurrent neuronal circuits.

PubMed

Wang, Xiao-Jing

2008-10-23

Decision making has recently emerged as a central theme in neurophysiological studies of cognition, and experimental and computational work has led to the proposal of a cortical circuit mechanism of elemental decision computations. This mechanism depends on slow recurrent synaptic excitation balanced by fast feedback inhibition, which not only instantiates attractor states for forming categorical choices but also long transients for gradually accumulating evidence in favor of or against alternative options. Such a circuit endowed with reward-dependent synaptic plasticity is able to produce adaptive choice behavior. While decision threshold is a core concept for reaction time tasks, it can be dissociated from a general decision rule. Moreover, perceptual decisions and value-based economic choices are described within a unified framework in which probabilistic choices result from irregular neuronal activity as well as iterative interactions of a decision maker with an uncertain environment or other unpredictable decision makers in a social group.

ASCR Cybersecurity for Scientific Computing Integrity

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

Piesert, Sean

The Department of Energy (DOE) has the responsibility to address the energy, environmental, and nuclear security challenges that face our nation. Much of DOE’s enterprise involves distributed, collaborative teams; a signi¬cant fraction involves “open science,” which depends on multi-institutional, often international collaborations that must access or share signi¬cant amounts of information between institutions and over networks around the world. The mission of the Office of Science is the delivery of scienti¬c discoveries and major scienti¬c tools to transform our understanding of nature and to advance the energy, economic, and national security of the United States. The ability of DOE tomore » execute its responsibilities depends critically on its ability to assure the integrity and availability of scienti¬c facilities and computer systems, and of the scienti¬c, engineering, and operational software and data that support its mission.« less

Adaptive estimation of state of charge and capacity with online identified battery model for vanadium redox flow battery

NASA Astrophysics Data System (ADS)

Wei, Zhongbao; Tseng, King Jet; Wai, Nyunt; Lim, Tuti Mariana; Skyllas-Kazacos, Maria

2016-11-01

Reliable state estimate depends largely on an accurate battery model. However, the parameters of battery model are time varying with operating condition variation and battery aging. The existing co-estimation methods address the model uncertainty by integrating the online model identification with state estimate and have shown improved accuracy. However, the cross interference may arise from the integrated framework to compromise numerical stability and accuracy. Thus this paper proposes the decoupling of model identification and state estimate to eliminate the possibility of cross interference. The model parameters are online adapted with the recursive least squares (RLS) method, based on which a novel joint estimator based on extended Kalman Filter (EKF) is formulated to estimate the state of charge (SOC) and capacity concurrently. The proposed joint estimator effectively compresses the filter order which leads to substantial improvement in the computational efficiency and numerical stability. Lab scale experiment on vanadium redox flow battery shows that the proposed method is highly authentic with good robustness to varying operating conditions and battery aging. The proposed method is further compared with some existing methods and shown to be superior in terms of accuracy, convergence speed, and computational cost.

Software Would Largely Automate Design of Kalman Filter

NASA Technical Reports Server (NTRS)

Chuang, Jason C. H.; Negast, William J.

2005-01-01

Embedded Navigation Filter Automatic Designer (ENFAD) is a computer program being developed to automate the most difficult tasks in designing embedded software to implement a Kalman filter in a navigation system. The most difficult tasks are selection of error states of the filter and tuning of filter parameters, which are timeconsuming trial-and-error tasks that require expertise and rarely yield optimum results. An optimum selection of error states and filter parameters depends on navigation-sensor and vehicle characteristics, and on filter processing time. ENFAD would include a simulation module that would incorporate all possible error states with respect to a given set of vehicle and sensor characteristics. The first of two iterative optimization loops would vary the selection of error states until the best filter performance was achieved in Monte Carlo simulations. For a fixed selection of error states, the second loop would vary the filter parameter values until an optimal performance value was obtained. Design constraints would be satisfied in the optimization loops. Users would supply vehicle and sensor test data that would be used to refine digital models in ENFAD. Filter processing time and filter accuracy would be computed by ENFAD.

State-dependent metabolic partitioning and energy conservation: A theoretical framework for understanding the function of sleep.

PubMed

Schmidt, Markus H; Swang, Theodore W; Hamilton, Ian M; Best, Janet A

2017-01-01

Metabolic rate reduction has been considered the mechanism by which sleep conserves energy, similar to torpor or hibernation. This mechanism of energy savings is in conflict with the known upregulation (compared to wake) of diverse functions during sleep and neglects a potential role in energy conservation for partitioning of biological operations by behavioral state. Indeed, energy savings as derived from state-dependent resource allocations have yet to be examined. A mathematical model is presented based on relative rates of energy deployment for biological processes upregulated during either wake or sleep. Using this model, energy savings from sleep-wake cycling over constant wakefulness is computed by comparing stable limit cycles for systems of differential equations. A primary objective is to compare potential energy savings derived from state-dependent metabolic partitioning versus metabolic rate reduction. Additionally, energy conservation from sleep quota and the circadian system are also quantified in relation to a continuous wake condition. As a function of metabolic partitioning, our calculations show that coupling of metabolic operations with behavioral state may provide comparatively greater energy savings than the measured decrease in metabolic rate, suggesting that actual energy savings derived from sleep may be more than 4-fold greater than previous estimates. A combination of state-dependent metabolic partitioning and modest metabolic rate reduction during sleep may enhance energy savings beyond what is achievable through metabolic partitioning alone; however, the relative contribution from metabolic partitioning diminishes as metabolic rate is decreased during the rest phase. Sleep quota and the circadian system further augment energy savings in the model. Finally, we propose that state-dependent resource allocation underpins both sleep homeostasis and the optimization of daily energy conservation across species. This new paradigm identifies an evolutionary selective advantage for the upregulation of central and peripheral biological processes during sleep, presenting a unifying construct to understand sleep function.

Excited state properties of the astaxanthin radical cation: A quantum chemical study

NASA Astrophysics Data System (ADS)

Dreuw, Andreas; Starcke, Jan Hendrik; Wachtveitl, Josef

2010-07-01

Using time-dependent density functional theory, the excited electronic states of the astaxanthin radical cation (AXT rad + ) are investigated. While the optically allowed excited D 1 and D 3 states are typical ππ∗ excited states, the D 2 and D 4 states are nπ∗ states. Special emphasis is put onto the influence of the carbonyl groups onto the excited states. For this objective, the excited states of four hypothetical carotenoids and zeaxanthin have been computed. Addition of a carbonyl group to a conjugated carbon double bond system does essentially not change the vertical excitation energies of the optically allowed ππ∗ states due to two counter-acting effects: the excitation energy should increase due to the -M-effect of the carbonyl group and at the same time decrease owing to the elongation of the conjugated double bond system by the carbonyl group itself.

A High Performance Bayesian Computing Framework for Spatiotemporal Uncertainty Modeling

NASA Astrophysics Data System (ADS)

Cao, G.

2015-12-01

All types of spatiotemporal measurements are subject to uncertainty. With spatiotemporal data becomes increasingly involved in scientific research and decision making, it is important to appropriately model the impact of uncertainty. Quantitatively modeling spatiotemporal uncertainty, however, is a challenging problem considering the complex dependence and dataheterogeneities.State-space models provide a unifying and intuitive framework for dynamic systems modeling. In this paper, we aim to extend the conventional state-space models for uncertainty modeling in space-time contexts while accounting for spatiotemporal effects and data heterogeneities. Gaussian Markov Random Field (GMRF) models, also known as conditional autoregressive models, are arguably the most commonly used methods for modeling of spatially dependent data. GMRF models basically assume that a geo-referenced variable primarily depends on its neighborhood (Markov property), and the spatial dependence structure is described via a precision matrix. Recent study has shown that GMRFs are efficient approximation to the commonly used Gaussian fields (e.g., Kriging), and compared with Gaussian fields, GMRFs enjoy a series of appealing features, such as fast computation and easily accounting for heterogeneities in spatial data (e.g, point and areal). This paper represents each spatial dataset as a GMRF and integrates them into a state-space form to statistically model the temporal dynamics. Different types of spatial measurements (e.g., categorical, count or continuous), can be accounted for by according link functions. A fast alternative to MCMC framework, so-called Integrated Nested Laplace Approximation (INLA), was adopted for model inference.Preliminary case studies will be conducted to showcase the advantages of the described framework. In the first case, we apply the proposed method for modeling the water table elevation of Ogallala aquifer over the past decades. In the second case, we analyze the drought impacts in Texas counties in the past years, where the spatiotemporal dynamics are represented in areal data.

Shear Heating-Induced Thermal Pressurization During the Nucleation of Earthquakes

NASA Astrophysics Data System (ADS)

Schmitt, S. V.; Segall, P.

2008-12-01

Shear heating-induced thermal pressurization has long been posited as a weakening mechanism during earthquakes. It is often assumed that thermal pressurization does not become important until earthquakes become moderate to large in magnitude. Schmitt et al. [AGU, 2007] confirmed the estimate of Segall and Rice [JGR, 2006] that thermal pressurization becomes dominant during the quasi-static nucleation phase by conducting 2D numerical simulations that account for full thermomechanical coupling, with rate and state dependent friction. In that work, thermal pressurization becomes the dominant weakening mechanism at slip rates of 10-5 to 10-3 m/s, depending on the fault zone hydraulic diffusivity. Interestingly, the thermal pressurization process leads to a contraction of the nucleation zone, rather than the growing crack (aging law) or unidirectional slip pulse (slip law) associated with drained rate- and state-dependent frictional nucleation. The results of Schmitt et al. [AGU, 2007] had a shortcoming in that the principal slip surface was treated as a zero-width feature, while in reality it should be a finite-width shear zone. We address that shortcoming with a new set of numerical simulations. We assume a finite-width fault governed by rate and state friction with the radiation damping approximation to simulate inertial effects. Both thermal and hydraulic diffusion are computed via finite differences on separate, coupled grids that adaptively remesh to minimize computational expense while maintaining accuracy. New results suggest that the thermal pressurization effect is modestly reduced by including the finite thickness of the shear zone. Despite the reduction in the effect, the new results still indicate that (1) thermal pressurization is important before seismic slip and (2) thermal pressurization restricts growth of the nucleation zone.

Computing life: Add logos to biology and bios to physics.

PubMed

Kolodkin, Alexey; Simeonidis, Evangelos; Westerhoff, Hans V

2013-04-01

This paper discusses the interrelations between physics and biology. Particularly, we analyse the approaches for reconstructing the emergent properties of physical or biological systems. We propose approaches to scale emergence according to the degree of state-dependency of the system's component properties. Since the component properties of biological systems are state-dependent to a high extent, biological emergence should be considered as very strong emergence - i.e. its reconstruction would require a lot of information about state-dependency of its component properties. However, due to its complexity and volume, this information cannot be handled in the naked human brain, or on the back of an envelope. To solve this problem, biological emergence can be reconstructed in silico based on experimentally determined rate laws and parameter values of the living cell. According to some rough calculations, the silicon human might comprise the mathematical descriptions of around 10(5) interactions. This is not a small number, but taking into account the exponentially increase of computational power, it should not prove to be our principal limitation. The bigger challenges will be located in different areas. For example they may be related to the observer effect - the limitation to measuring a system's component properties without affecting the system. Another obstacle may be hidden in the tradition of "shaving away" all "unnecessary" assumptions (the so-called Occam's razor) that, in fact, reflects the intention to model the system as simply as possible and thus to deem the emergence to be less strong than it possibly is. We argue here that that Occam's razor should be replaced with the law of completeness. Copyright © 2012 Elsevier Ltd. All rights reserved.

HD in C₆₀: theoretical prediction of the inelastic neutron scattering spectrum and its temperature dependence.

PubMed

Xu, Minzhong; Ye, Shufeng; Lawler, Ronald; Turro, Nicholas J; Bačić, Zlatko

2013-09-13

We report rigorous quantum calculations of the inelastic neutron scattering (INS) spectra of HD@C₆₀, over a range of temperatures from 0 to 240 K and for two incident neutron wavelengths used in recent experimental investigations. The computations were performed using our newly developed methodology, which incorporates the coupled five-dimensional translation-rotation (T-R) eigenstates of the guest molecule as the initial and final states of the INS transitions, and yields highly detailed spectra. Depending on the incident neutron wavelength, the number of computed INS transitions varies from almost 500 to over 2000. The low-temperature INS spectra display the fingerprints of the coupling between the translational and rotational motions of the entrapped HD molecule, which is responsible for the characteristic splitting patterns of the T-R energy levels. INS transitions from the ground T-R state of HD to certain sublevels of excited T-R multiplets have zero intensity and are absent from the spectra. This surprising finding is explained by the new INS selection rule introduced here. The calculated spectra exhibit strong temperature dependence. As the temperature increases, numerous new peaks appear, arising from the transitions originating in excited T-R states which become populated. Our calculations show that the higher temperature features typically comprise two or more transitions close in energy and with similar intensities, interspersed with numerous other transitions whose intensities are negligible. This implies that accurately calculated energies and intensities of INS transitions which our methodology provides will be indispensable for reliable interpretation and assignment of the experimental spectra of HD@C₆₀ and related systems at higher temperatures.

Accelerating molecular property calculations with nonorthonormal Krylov space methods

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

Furche, Filipp; Krull, Brandon T.; Nguyen, Brian D.

Here, we formulate Krylov space methods for large eigenvalue problems and linear equation systems that take advantage of decreasing residual norms to reduce the cost of matrix-vector multiplication. The residuals are used as subspace basis without prior orthonormalization, which leads to generalized eigenvalue problems or linear equation systems on the Krylov space. These nonorthonormal Krylov space (nKs) algorithms are favorable for large matrices with irregular sparsity patterns whose elements are computed on the fly, because fewer operations are necessary as the residual norm decreases as compared to the conventional method, while errors in the desired eigenpairs and solution vectors remainmore » small. We consider real symmetric and symplectic eigenvalue problems as well as linear equation systems and Sylvester equations as they appear in configuration interaction and response theory. The nKs method can be implemented in existing electronic structure codes with minor modifications and yields speed-ups of 1.2-1.8 in typical time-dependent Hartree-Fock and density functional applications without accuracy loss. The algorithm can compute entire linear subspaces simultaneously which benefits electronic spectra and force constant calculations requiring many eigenpairs or solution vectors. The nKs approach is related to difference density methods in electronic ground state calculations, and particularly efficient for integral direct computations of exchange-type contractions. By combination with resolution-of-the-identity methods for Coulomb contractions, three- to fivefold speed-ups of hybrid time-dependent density functional excited state and response calculations are achieved.« less

Accelerating molecular property calculations with nonorthonormal Krylov space methods

DOE PAGES

Furche, Filipp; Krull, Brandon T.; Nguyen, Brian D.; ...

2016-05-03

Here, we formulate Krylov space methods for large eigenvalue problems and linear equation systems that take advantage of decreasing residual norms to reduce the cost of matrix-vector multiplication. The residuals are used as subspace basis without prior orthonormalization, which leads to generalized eigenvalue problems or linear equation systems on the Krylov space. These nonorthonormal Krylov space (nKs) algorithms are favorable for large matrices with irregular sparsity patterns whose elements are computed on the fly, because fewer operations are necessary as the residual norm decreases as compared to the conventional method, while errors in the desired eigenpairs and solution vectors remainmore » small. We consider real symmetric and symplectic eigenvalue problems as well as linear equation systems and Sylvester equations as they appear in configuration interaction and response theory. The nKs method can be implemented in existing electronic structure codes with minor modifications and yields speed-ups of 1.2-1.8 in typical time-dependent Hartree-Fock and density functional applications without accuracy loss. The algorithm can compute entire linear subspaces simultaneously which benefits electronic spectra and force constant calculations requiring many eigenpairs or solution vectors. The nKs approach is related to difference density methods in electronic ground state calculations, and particularly efficient for integral direct computations of exchange-type contractions. By combination with resolution-of-the-identity methods for Coulomb contractions, three- to fivefold speed-ups of hybrid time-dependent density functional excited state and response calculations are achieved.« less

Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory.

PubMed

Bao, Junwei Lucas; Zheng, Jingjing; Truhlar, Donald G

2016-03-02

Pressure-dependent reactions are ubiquitous in combustion and atmospheric chemistry. We employ a new calibration procedure for quantum Rice-Ramsperger-Kassel (QRRK) unimolecular rate theory within a chemical activation mechanism to calculate the pressure-falloff effect of a radical association with an aromatic ring. The new theoretical framework is applied to the reaction of H with toluene, which is a prototypical reaction in the combustion chemistry of aromatic hydrocarbons present in most fuels. Both the hydrogen abstraction reactions and the hydrogen addition reactions are calculated. Our system-specific (SS) QRRK approach is adjusted with SS parameters to agree with multistructural canonical variational transition state theory with multidimensional tunneling (MS-CVT/SCT) at the high-pressure limit. The new method avoids the need for the usual empirical estimations of the QRRK parameters, and it eliminates the need for variational transition state theory calculations as a function of energy, although in this first application we do validate the falloff curves by comparing SS-QRRK results without tunneling to multistructural microcanonical variational transition state theory (MS-μVT) rate constants without tunneling. At low temperatures, the two approaches agree well with each other, but at high temperatures, SS-QRRK tends to overestimate falloff slightly. We also show that the variational effect is important in computing the energy-resolved rate constants. Multiple-structure anharmonicity, torsional-potential anharmonicity, and high-frequency-mode vibrational anharmonicity are all included in the rate computations, and torsional anharmonicity effects on the density of states are investigated. Branching fractions, which are both temperature- and pressure-dependent (and for which only limited data is available from experiment), are predicted as a function of pressure.

Modified free volume theory of self-diffusion and molecular theory of shear viscosity of liquid carbon dioxide.

PubMed

Nasrabad, Afshin Eskandari; Laghaei, Rozita; Eu, Byung Chan

2005-04-28

In previous work on the density fluctuation theory of transport coefficients of liquids, it was necessary to use empirical self-diffusion coefficients to calculate the transport coefficients (e.g., shear viscosity of carbon dioxide). In this work, the necessity of empirical input of the self-diffusion coefficients in the calculation of shear viscosity is removed, and the theory is thus made a self-contained molecular theory of transport coefficients of liquids, albeit it contains an empirical parameter in the subcritical regime. The required self-diffusion coefficients of liquid carbon dioxide are calculated by using the modified free volume theory for which the generic van der Waals equation of state and Monte Carlo simulations are combined to accurately compute the mean free volume by means of statistical mechanics. They have been computed as a function of density along four different isotherms and isobars. A Lennard-Jones site-site interaction potential was used to model the molecular carbon dioxide interaction. The density and temperature dependence of the theoretical self-diffusion coefficients are shown to be in excellent agreement with experimental data when the minimum critical free volume is identified with the molecular volume. The self-diffusion coefficients thus computed are then used to compute the density and temperature dependence of the shear viscosity of liquid carbon dioxide by employing the density fluctuation theory formula for shear viscosity as reported in an earlier paper (J. Chem. Phys. 2000, 112, 7118). The theoretical shear viscosity is shown to be robust and yields excellent density and temperature dependence for carbon dioxide. The pair correlation function appearing in the theory has been computed by Monte Carlo simulations.

X-ray absorption in insulators with non-Hermitian real-time time-dependent density functional theory.

PubMed

Fernando, Ranelka G; Balhoff, Mary C; Lopata, Kenneth

2015-02-10

Non-Hermitian real-time time-dependent density functional theory was used to compute the Si L-edge X-ray absorption spectrum of α-quartz using an embedded finite cluster model and atom-centered basis sets. Using tuned range-separated functionals and molecular orbital-based imaginary absorbing potentials, the excited states spanning the pre-edge to ∼20 eV above the ionization edge were obtained in good agreement with experimental data. This approach is generalizable to TDDFT studies of core-level spectroscopy and dynamics in a wide range of materials.

A numerical tool for the calculation of non-equilibrium ionisation states in the solar corona and other astrophysical plasma environments

NASA Astrophysics Data System (ADS)

Bradshaw, S. J.

2009-07-01

Context: The effects of non-equilibrium processes on the ionisation state of strongly emitting elements in the solar corona can be extremely difficult to assess and yet they are critically important. For example, there is much interest in dynamic heating events localised in the solar corona because they are believed to be responsible for its high temperature and yet recent work has shown that the hottest (≥107 K) emission predicted to be associated with these events can be observationally elusive due to the difficulty of creating the highly ionised states from which the expected emission arises. This leads to the possibility of observing instruments missing such heating events entirely. Aims: The equations describing the evolution of the ionisaton state are a very stiff system of coupled, partial differential equations whose solution can be numerically challenging and time-consuming. Without access to specialised codes and significant computational resources it is extremely difficult to avoid the assumption of an equilibrium ionisation state even when it clearly cannot be justified. The aim of the current work is to develop a computational tool to allow straightforward calculation of the time-dependent ionisation state for a wide variety of physical circumstances. Methods: A numerical model comprising the system of time-dependent ionisation equations for a particular element and tabulated values of plasma temperature as a function of time is developed. The tabulated values can be the solutions of an analytical model, the output from a numerical code or a set of observational measurements. An efficient numerical method to solve the ionisation equations is implemented. Results: A suite of tests is designed and run to demonstrate that the code provides reliable and accurate solutions for a number of scenarios including equilibration of the ion population and rapid heating followed by thermal conductive cooling. It is found that the solver can evolve the ionisation state to recover exactly the equilibrium state found by an independent, steady-state solver for all temperatures, resolve the extremely small ionisation/recombination timescales associated with rapid temperature changes at high densities, and provide stable and accurate solutions for both dominant and minor ion population fractions. Rapid heating and cooling of low to moderate density plasma is characterised by significant non-equilibrium ionisation conditions. The effective ionisation temperatures are significantly lower than the electron temperature and the values found are in close agreement with the previous work of others. At the very highest densities included in the present study an assumption of equilibrium ionisation is found to be robust. Conclusions: The computational tool presented here provides a straightforward and reliable way to calculate ionisation states for a wide variety of physical circumstances. The numerical code gives results that are accurate and consistent with previous studies, has relatively undemanding computational requirements and is freely available from the author.

Phase estimation with nonunitary interferometers: Information as a metric

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

Bahder, Thomas B.

2011-05-15

Determining the phase in one arm of a quantum interferometer is discussed taking into account the three nonideal aspects in real experiments: nondeterministic state preparation, nonunitary state evolution due to losses during state propagation, and imperfect state detection. A general expression is written for the probability of a measurement outcome taking into account these three nonideal aspects. As an example of applying the formalism, the classical Fisher information and fidelity (Shannon mutual information between phase and measurements) are computed for few-photon Fock and N00N states input into a lossy Mach-Zehnder interferometer. These three nonideal aspects lead to qualitative differences inmore » phase estimation, such as a decrease in fidelity and Fisher information that depends on the true value of the phase.« less

Chiral magnetic conductivity and surface states of Weyl semimetals in topological insulator ultra-thin film multilayer.

PubMed

Owerre, S A

2016-06-15

We investigate an ultra-thin film of topological insulator (TI) multilayer as a model for a three-dimensional (3D) Weyl semimetal. We introduce tunneling parameters t S, [Formula: see text], and t D, where the former two parameters couple layers of the same thin film at small and large momenta, and the latter parameter couples neighbouring thin film layers along the z-direction. The Chern number is computed in each topological phase of the system and we find that for [Formula: see text], the tunneling parameter [Formula: see text] changes from positive to negative as the system transits from Weyl semi-metallic phase to insulating phases. We further study the chiral magnetic effect (CME) of the system in the presence of a time dependent magnetic field. We compute the low-temperature dependence of the chiral magnetic conductivity and show that it captures three distinct phases of the system separated by plateaus. Furthermore, we propose and study a 3D lattice model of Porphyrin thin film, an organic material known to support topological Frenkel exciton edge states. We show that this model exhibits a 3D Weyl semi-metallic phase and also supports a 2D Weyl semi-metallic phase. We further show that this model recovers that of 3D Weyl semimetal in topological insulator thin film multilayer. Thus, paving the way for simulating a 3D Weyl semimetal in topological insulator thin film multilayer. We obtain the surface states (Fermi arcs) in the 3D model and the chiral edge states in the 2D model and analyze their topological properties.

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.

INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY: Efficient One-Step Generation of Cluster State with Charge Qubits in Circuit QED

NASA Astrophysics Data System (ADS)

Wang, Yi-Min; Li, Cheng-Zu

2010-01-01

We propose theoretical schemes to generate highly entangled cluster state with superconducting qubits in a circuit QED architecture. Charge qubits are located inside a superconducting transmission line, which serves as a quantum data bus. We show that large clusters state can be efficiently generated in just one step with the long-range Ising-like unitary operators. The quantum operations which are generally realized by two coupling mechanisms: either voltage coupling or current coupling, depend only on global geometric features and are insensitive not only to the thermal state of the transmission line but also to certain random operation errors. Thus high-fidelity one-way quantum computation can be achieved.

Quasi-particle properties from tunneling in the v = 5/2 fractional quantum Hall state.

PubMed

Radu, Iuliana P; Miller, J B; Marcus, C M; Kastner, M A; Pfeiffer, L N; West, K W

2008-05-16

Quasi-particles with fractional charge and statistics, as well as modified Coulomb interactions, exist in a two-dimensional electron system in the fractional quantum Hall (FQH) regime. Theoretical models of the FQH state at filling fraction v = 5/2 make the further prediction that the wave function can encode the interchange of two quasi-particles, making this state relevant for topological quantum computing. We show that bias-dependent tunneling across a narrow constriction at v = 5/2 exhibits temperature scaling and, from fits to the theoretical scaling form, extract values for the effective charge and the interaction parameter of the quasi-particles. Ranges of values obtained are consistent with those predicted by certain models of the 5/2 state.

Theoretical and computer models of detonation in solid explosives

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

Tarver, C.M.; Urtiew, P.A.

1997-10-01

Recent experimental and theoretical advances in understanding energy transfer and chemical kinetics have led to improved models of detonation waves in solid explosives. The Nonequilibrium Zeldovich - von Neumann - Doring (NEZND) model is supported by picosecond laser experiments and molecular dynamics simulations of the multiphonon up-pumping and internal vibrational energy redistribution (IVR) processes by which the unreacted explosive molecules are excited to the transition state(s) preceding reaction behind the leading shock front(s). High temperature, high density transition state theory calculates the induction times measured by laser interferometric techniques. Exothermic chain reactions form product gases in highly excited vibrational states,more » which have been demonstrated to rapidly equilibrate via supercollisions. Embedded gauge and Fabry-Perot techniques measure the rates of reaction product expansion as thermal and chemical equilibrium is approached. Detonation reaction zone lengths in carbon-rich condensed phase explosives depend on the relatively slow formation of solid graphite or diamond. The Ignition and Growth reactive flow model based on pressure dependent reaction rates and Jones-Wilkins-Lee (JWL) equations of state has reproduced this nanosecond time resolved experimental data and thus has yielded accurate average reaction zone descriptions in one-, two- and three- dimensional hydrodynamic code calculations. The next generation reactive flow model requires improved equations of state and temperature dependent chemical kinetics. Such a model is being developed for the ALE3D hydrodynamic code, in which heat transfer and Arrhenius kinetics are intimately linked to the hydrodynamics.« less

Optimal steering for kinematic vehicles with applications to spatially distributed agents

NASA Astrophysics Data System (ADS)

Brown, Scott; Praeger, Cheryl E.; Giudici, Michael

While there is no universal method to address control problems involving networks of autonomous vehicles, there exist a few promising schemes that apply to different specific classes of problems, which have attracted the attention of many researchers from different fields. In particular, one way to extend techniques that address problems involving a single autonomous vehicle to those involving teams of autonomous vehicles is to use the concept of Voronoi diagram. The Voronoi diagram provides a spatial partition of the environment the team of vehicles operate in, where each element of this partition is associated with a unique vehicle from the team. The partition induces a graph abstraction of the operating space that is in an one-to-one correspondence with the network abstraction of the team of autonomous vehicles; a fact that can provide both conceptual and analytical advantages during mission planning and execution. In this dissertation, we propose the use of a new class of Voronoi-like partitioning schemes with respect to state-dependent proximity (pseudo-) metrics rather than the Euclidean distance or other generalized distance functions, which are typically used in the literature. An important nuance here is that, in contrast to the Euclidean distance, state-dependent metrics can succinctly capture system theoretic features of each vehicle from the team (e.g., vehicle kinematics), as well as the environment-vehicle interactions, which are induced, for example, by local winds/currents. We subsequently illustrate how the proposed concept of state-dependent Voronoi-like partition can induce local control schemes for problems involving networks of spatially distributed autonomous vehicles by examining a sequential pursuit problem of a maneuvering target by a group of pursuers distributed in the plane. The construction of generalized Voronoi diagrams with respect to state-dependent metrics poses some significant challenges. First, the generalized distance metric may be a function of the direction of motion of the vehicle (anisotropic pseudo-distance function) and/or may not be expressible in closed form. Second, such problems fall under the general class of partitioning problems for which the vehicles' dynamics must be taken into account. The topology of the vehicle's configuration space may be non-Euclidean, for example, it may be a manifold embedded in a Euclidean space. In other words, these problems may not be reducible to generalized Voronoi diagram problems for which efficient construction schemes, analytical and/or computational, exist in the literature. This research effort pursues three main objectives. First, we present the complete solution of different steering problems involving a single vehicle in the presence of motion constraints imposed by the maneuverability envelope of the vehicle and/or the presence of a drift field induced by winds/currents in its vicinity. The analysis of each steering problem involving a single vehicle provides us with a state-dependent generalized metric, such as the minimum time-to-go/come. We subsequently use these state-dependent generalized distance functions as the proximity metrics in the formulation of generalized Voronoi-like partitioning problems. The characterization of the solutions of these state-dependent Voronoi-like partitioning problems using either analytical or computational techniques constitutes the second main objective of this dissertation. The third objective of this research effort is to illustrate the use of the proposed concept of state-dependent Voronoi-like partition as a means for passing from control techniques that apply to problems involving a single vehicle to problems involving networks of spatially distributed autonomous vehicles. To this aim, we formulate the problem of sequential/relay pursuit of a maneuvering target by a group of spatially distributed pursuers and subsequently propose a distributed group pursuit strategy that directly derives from the solution of a state-dependent Voronoi-like partitioning problem. (Abstract shortened by UMI.)

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

Nenov, Artur, E-mail: Artur.Nenov@unibo.it; Giussani, Angelo; Segarra-Martí, Javier

Pump-probe electronic spectroscopy using femtosecond laser pulses has evolved into a standard tool for tracking ultrafast excited state dynamics. Its two-dimensional (2D) counterpart is becoming an increasingly available and promising technique for resolving many of the limitations of pump-probe caused by spectral congestion. The ability to simulate pump-probe and 2D spectra from ab initio computations would allow one to link mechanistic observables like molecular motions and the making/breaking of chemical bonds to experimental observables like excited state lifetimes and quantum yields. From a theoretical standpoint, the characterization of the electronic transitions in the visible (Vis)/ultraviolet (UV), which are excited viamore » the interaction of a molecular system with the incoming pump/probe pulses, translates into the determination of a computationally challenging number of excited states (going over 100) even for small/medium sized systems. A protocol is therefore required to evaluate the fluctuations of spectral properties like transition energies and dipole moments as a function of the computational parameters and to estimate the effect of these fluctuations on the transient spectral appearance. In the present contribution such a protocol is presented within the framework of complete and restricted active space self-consistent field theory and its second-order perturbation theory extensions. The electronic excited states of adenine have been carefully characterized through a previously presented computational recipe [Nenov et al., Comput. Theor. Chem. 1040–1041, 295-303 (2014)]. A wise reduction of the level of theory has then been performed in order to obtain a computationally less demanding approach that is still able to reproduce the characteristic features of the reference data. Foreseeing the potentiality of 2D electronic spectroscopy to track polynucleotide ground and excited state dynamics, and in particular its expected ability to provide conformational dependent fingerprints in dimeric systems, the performances of the selected reduced level of calculations have been tested in the construction of 2D electronic spectra for the in vacuo adenine monomer and the unstacked adenine homodimer, thereby exciting the L{sub b}/L{sub a} transitions with the pump pulse pair and probing in the Vis to near ultraviolet spectral window.« less

Information Processing Capacity of Dynamical Systems

NASA Astrophysics Data System (ADS)

Dambre, Joni; Verstraeten, David; Schrauwen, Benjamin; Massar, Serge

2012-07-01

Many dynamical systems, both natural and artificial, are stimulated by time dependent external signals, somehow processing the information contained therein. We demonstrate how to quantify the different modes in which information can be processed by such systems and combine them to define the computational capacity of a dynamical system. This is bounded by the number of linearly independent state variables of the dynamical system, equaling it if the system obeys the fading memory condition. It can be interpreted as the total number of linearly independent functions of its stimuli the system can compute. Our theory combines concepts from machine learning (reservoir computing), system modeling, stochastic processes, and functional analysis. We illustrate our theory by numerical simulations for the logistic map, a recurrent neural network, and a two-dimensional reaction diffusion system, uncovering universal trade-offs between the non-linearity of the computation and the system's short-term memory.

Heuristic and optimal policy computations in the human brain during sequential decision-making.

PubMed

Korn, Christoph W; Bach, Dominik R

2018-01-23

Optimal decisions across extended time horizons require value calculations over multiple probabilistic future states. Humans may circumvent such complex computations by resorting to easy-to-compute heuristics that approximate optimal solutions. To probe the potential interplay between heuristic and optimal computations, we develop a novel sequential decision-making task, framed as virtual foraging in which participants have to avoid virtual starvation. Rewards depend only on final outcomes over five-trial blocks, necessitating planning over five sequential decisions and probabilistic outcomes. Here, we report model comparisons demonstrating that participants primarily rely on the best available heuristic but also use the normatively optimal policy. FMRI signals in medial prefrontal cortex (MPFC) relate to heuristic and optimal policies and associated choice uncertainties. Crucially, reaction times and dorsal MPFC activity scale with discrepancies between heuristic and optimal policies. Thus, sequential decision-making in humans may emerge from integration between heuristic and optimal policies, implemented by controllers in MPFC.

Information Processing Capacity of Dynamical Systems

PubMed Central

Dambre, Joni; Verstraeten, David; Schrauwen, Benjamin; Massar, Serge

2012-01-01

Many dynamical systems, both natural and artificial, are stimulated by time dependent external signals, somehow processing the information contained therein. We demonstrate how to quantify the different modes in which information can be processed by such systems and combine them to define the computational capacity of a dynamical system. This is bounded by the number of linearly independent state variables of the dynamical system, equaling it if the system obeys the fading memory condition. It can be interpreted as the total number of linearly independent functions of its stimuli the system can compute. Our theory combines concepts from machine learning (reservoir computing), system modeling, stochastic processes, and functional analysis. We illustrate our theory by numerical simulations for the logistic map, a recurrent neural network, and a two-dimensional reaction diffusion system, uncovering universal trade-offs between the non-linearity of the computation and the system's short-term memory. PMID:22816038

The Dynamical Balance of the Brain at Rest

PubMed Central

Deco, Gustavo; Corbetta, Maurizio

2014-01-01

We review evidence that spontaneous, i.e. not stimulus- or task-driven, activity in the brain is not noise, but orderly organized at the level of large scale systems in a series of functional networks that maintain at all times a high level of coherence. These networks of spontaneous activity correlation or resting state networks (RSN) are closely related to the underlying anatomical connectivity, but their topography is also gated by the history of prior task activation. Network coherence does not depend on covert cognitive activity, but its strength and integrity relates to behavioral performance. Some RSN are functionally organized as dynamically competing systems both at rest and during tasks. Computational studies show that one of such dynamics, the anti-correlation between networks, depends on noise driven transitions between different multi-stable cluster synchronization states. These multi-stable states emerge because of transmission delays between regions that are modeled as coupled oscillators systems. Large-scale systems dynamics are useful for keeping different functional sub-networks in a state of heightened competition, which can be stabilized and fired by even small modulations of either sensory or internal signals. PMID:21196530

Metallic Interface at the Boundary Between Band and Mott Insulators

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

Kancharla, Srivenkateswara S; Dagotto, Elbio R

2006-01-01

Motivated by experiments on atomically smooth layers of LaTiO3, a Mott insulator, sandwiched between layers of SrTiO3, a band insulator, a simple model for such heterostructures is studied using quasi one-dimensional lattices and the Lanczos method. Taking both the local and long-range Coulomb interactions into account, and computing the layer dependent local density of states, a metallic state was found at the interface whose extent strongly depends on the dielectric constant of the material. We also observed that the antiferromagnetic correlations in the bulk Mott phase persist into the metallic region. Our conclusions are in excellent agreement with recently reportedmore » results for this model in the opposite limit of infinite dimensions6,7, thus providing an alternative tool to study electronic reconstruction effects in heterostructures.« less

Isoscalar ππ Scattering and the σ Meson Resonance from QCD.

PubMed

Briceño, Raul A; Dudek, Jozef J; Edwards, Robert G; Wilson, David J

2017-01-13

We present for the first time a determination of the energy dependence of the isoscalar ππ elastic scattering phase shift within a first-principles numerical lattice approach to QCD. Hadronic correlation functions are computed including all required quark propagation diagrams, and from these the discrete spectrum of states in the finite volume defined by the lattice boundary is extracted. From the volume dependence of the spectrum, we obtain the S-wave phase shift up to the KK[over ¯] threshold. Calculations are performed at two values of the u, d quark mass corresponding to m_{π}=236,391  MeV, and the resulting amplitudes are described in terms of a σ meson which evolves from a bound state below the ππ threshold at the heavier quark mass to a broad resonance at the lighter quark mass.

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

Bouchard, Chris; Chang, Chia Cheng; Kurth, Thorsten

In this paper, the Feynman-Hellmann theorem can be derived from the long Euclidean-time limit of correlation functions determined with functional derivatives of the partition function. Using this insight, we fully develop an improved method for computing matrix elements of external currents utilizing only two-point correlation functions. Our method applies to matrix elements of any external bilinear current, including nonzero momentum transfer, flavor-changing, and two or more current insertion matrix elements. The ability to identify and control all the systematic uncertainties in the analysis of the correlation functions stems from the unique time dependence of the ground-state matrix elements and the fact that all excited states and contact terms are Euclidean-time dependent. We demonstrate the utility of our method with a calculation of the nucleon axial charge using gradient-flowed domain-wall valence quarks on themore » $$N_f=2+1+1$$ MILC highly improved staggered quark ensemble with lattice spacing and pion mass of approximately 0.15 fm and 310 MeV respectively. We show full control over excited-state systematics with the new method and obtain a value of $$g_A = 1.213(26)$$ with a quark-mass-dependent renormalization coefficient.« less

Updated Chemical Kinetics and Sensitivity Analysis Code

NASA Technical Reports Server (NTRS)

Radhakrishnan, Krishnan

2005-01-01

An updated version of the General Chemical Kinetics and Sensitivity Analysis (LSENS) computer code has become available. A prior version of LSENS was described in "Program Helps to Determine Chemical-Reaction Mechanisms" (LEW-15758), NASA Tech Briefs, Vol. 19, No. 5 (May 1995), page 66. To recapitulate: LSENS solves complex, homogeneous, gas-phase, chemical-kinetics problems (e.g., combustion of fuels) that are represented by sets of many coupled, nonlinear, first-order ordinary differential equations. LSENS has been designed for flexibility, convenience, and computational efficiency. The present version of LSENS incorporates mathematical models for (1) a static system; (2) steady, one-dimensional inviscid flow; (3) reaction behind an incident shock wave, including boundary layer correction; (4) a perfectly stirred reactor; and (5) a perfectly stirred reactor followed by a plug-flow reactor. In addition, LSENS can compute equilibrium properties for the following assigned states: enthalpy and pressure, temperature and pressure, internal energy and volume, and temperature and volume. For static and one-dimensional-flow problems, including those behind an incident shock wave and following a perfectly stirred reactor calculation, LSENS can compute sensitivity coefficients of dependent variables and their derivatives, with respect to the initial values of dependent variables and/or the rate-coefficient parameters of the chemical reactions.

Transient thermal, hydraulic, and mechanical analysis of a counter flow offset strip fin intermediate heat exchanger using an effective porous media approach

NASA Astrophysics Data System (ADS)

Urquiza, Eugenio

This work presents a comprehensive thermal hydraulic analysis of a compact heat exchanger using offset strip fins. The thermal hydraulics analysis in this work is followed by a finite element analysis (FEA) to predict the mechanical stresses experienced by an intermediate heat exchanger (IHX) during steady-state operation and selected flow transients. In particular, the scenario analyzed involves a gas-to-liquid IHX operating between high pressure helium and liquid or molten salt. In order to estimate the stresses in compact heat exchangers a comprehensive thermal and hydraulic analysis is needed. Compact heat exchangers require very small flow channels and fins to achieve high heat transfer rates and thermal effectiveness. However, studying such small features computationally contributes little to the understanding of component level phenomena and requires prohibitive computational effort using computational fluid dynamics (CFD). To address this issue, the analysis developed here uses an effective porous media (EPM) approach; this greatly reduces the computation time and produces results with the appropriate resolution [1]. This EPM fluid dynamics and heat transfer computational code has been named the Compact Heat Exchanger Explicit Thermal and Hydraulics (CHEETAH) code. CHEETAH solves for the two-dimensional steady-state and transient temperature and flow distributions in the IHX including the complicating effects of temperature-dependent fluid thermo-physical properties. Temperature- and pressure-dependent fluid properties are evaluated by CHEETAH and the thermal effectiveness of the IHX is also calculated. Furthermore, the temperature distribution can then be imported into a finite element analysis (FEA) code for mechanical stress analysis using the EPM methods developed earlier by the University of California, Berkeley, for global and local stress analysis [2]. These simulation tools will also allow the heat exchanger design to be improved through an iterative design process which will lead to a design with a reduced pressure drop, increased thermal effectiveness, and improved mechanical performance as it relates to creep deformation and transient thermal stresses.

Electrodiffusion: a continuum modeling framework for biomolecular systems with realistic spatiotemporal resolution.

PubMed

Lu, Benzhuo; Zhou, Y C; Huber, Gary A; Bond, Stephen D; Holst, Michael J; McCammon, J Andrew

2007-10-07

A computational framework is presented for the continuum modeling of cellular biomolecular diffusion influenced by electrostatic driving forces. This framework is developed from a combination of state-of-the-art numerical methods, geometric meshing, and computer visualization tools. In particular, a hybrid of (adaptive) finite element and boundary element methods is adopted to solve the Smoluchowski equation (SE), the Poisson equation (PE), and the Poisson-Nernst-Planck equation (PNPE) in order to describe electrodiffusion processes. The finite element method is used because of its flexibility in modeling irregular geometries and complex boundary conditions. The boundary element method is used due to the convenience of treating the singularities in the source charge distribution and its accurate solution to electrostatic problems on molecular boundaries. Nonsteady-state diffusion can be studied using this framework, with the electric field computed using the densities of charged small molecules and mobile ions in the solvent. A solution for mesh generation for biomolecular systems is supplied, which is an essential component for the finite element and boundary element computations. The uncoupled Smoluchowski equation and Poisson-Boltzmann equation are considered as special cases of the PNPE in the numerical algorithm, and therefore can be solved in this framework as well. Two types of computations are reported in the results: stationary PNPE and time-dependent SE or Nernst-Planck equations solutions. A biological application of the first type is the ionic density distribution around a fragment of DNA determined by the equilibrium PNPE. The stationary PNPE with nonzero flux is also studied for a simple model system, and leads to an observation that the interference on electrostatic field of the substrate charges strongly affects the reaction rate coefficient. The second is a time-dependent diffusion process: the consumption of the neurotransmitter acetylcholine by acetylcholinesterase, determined by the SE and a single uncoupled solution of the Poisson-Boltzmann equation. The electrostatic effects, counterion compensation, spatiotemporal distribution, and diffusion-controlled reaction kinetics are analyzed and different methods are compared.

Time-dependence of the holographic spectral function: diverse routes to thermalisation

DOE PAGES

Banerjee, Souvik; Ishii, Takaaki; Joshi, Lata Kh; ...

2016-08-08

Here, we develop a new method for computing the holographic retarded propagator in generic (non-) equilibrium states using the state/geometry map. We check that our method reproduces the thermal spectral function given by the Son-Starinets prescription. The time-dependence of the spectral function of a relevant scalar operator is studied in a class of non-equilibrium states. The latter are represented by AdS-Vaidya geometries with an arbitrary parameter characterising the timescale for the dual state to transit from an initial thermal equilibrium to another due to a homogeneous quench. For long quench duration, the spectral function indeed follows the thermal form atmore » the instantaneous effective temperature adiabatically, although with a slight initial time delay and a bit premature thermalisation. At shorter quench durations, several new non-adiabatic features appear: (i) time-dependence of the spectral function is seen much before than that in the effective temperature (advanced time-dependence), (ii) a big transfer of spectral weight to frequencies greater than the initial temperature occurs at an intermediate time (kink formation) and (iii) new peaks with decreasing amplitudes but in greater numbers appear even after the effective temperature has stabilised (persistent oscillations). We find four broad routes to thermalisation for lower values of spatial momenta. At higher values of spatial momenta, kink formations and persistent oscillations are suppressed, and thermalisation time decreases. The general thermalisation pattern is globally top-down, but a closer look reveals complexities.« less

HeNCE: A Heterogeneous Network Computing Environment

DOE PAGES

Beguelin, Adam; Dongarra, Jack J.; Geist, George Al; ...

1994-01-01

Network computing seeks to utilize the aggregate resources of many networked computers to solve a single problem. In so doing it is often possible to obtain supercomputer performance from an inexpensive local area network. The drawback is that network computing is complicated and error prone when done by hand, especially if the computers have different operating systems and data formats and are thus heterogeneous. The heterogeneous network computing environment (HeNCE) is an integrated graphical environment for creating and running parallel programs over a heterogeneous collection of computers. It is built on a lower level package called parallel virtual machine (PVM).more » The HeNCE philosophy of parallel programming is to have the programmer graphically specify the parallelism of a computation and to automate, as much as possible, the tasks of writing, compiling, executing, debugging, and tracing the network computation. Key to HeNCE is a graphical language based on directed graphs that describe the parallelism and data dependencies of an application. Nodes in the graphs represent conventional Fortran or C subroutines and the arcs represent data and control flow. This article describes the present state of HeNCE, its capabilities, limitations, and areas of future research.« less

Trapped atomic ions for quantum-limited metrology

NASA Astrophysics Data System (ADS)

Wineland, David

2017-04-01

Laser-beam-manipulated trapped ions are a candidate for large-scale quantum information processing and quantum simulation but the basic techniques used can also be applied to quantum-limited metrology and sensing. Some examples being explored at NIST are: 1) As charged harmonic oscillators, trapped ions can be used to sense electric fields; this can be used to characterize the electrode-surface-based noisy electric fields that compromise logic-gate fidelities and may eventually be used as a tool in surface science. 2) Since typical qubit logic gates depend on state-dependent forces, we can adapt the gate dynamics to sensitively detect additional forces. 3) We can use extensions of Bell inequality measurements to further restrict the degree of local realism possessed by Bell states. 4) We also briefly describe experiments for creation of Bell states using Hilbert space engineering. This work is a joint effort including the Ion-Storage group, the Quantum processing group, and the Computing and Communications Theory group at NIST, Boulder. Supported by IARPA, ONR, and the NIST Quantum Information Program.

Multicomponent Time-Dependent Density Functional Theory: Proton and Electron Excitation Energies.

PubMed

Yang, Yang; Culpitt, Tanner; Hammes-Schiffer, Sharon

2018-04-05

The quantum mechanical treatment of both electrons and protons in the calculation of excited state properties is critical for describing nonadiabatic processes such as photoinduced proton-coupled electron transfer. Multicomponent density functional theory enables the consistent quantum mechanical treatment of more than one type of particle and has been implemented previously for studying ground state molecular properties within the nuclear-electronic orbital (NEO) framework, where all electrons and specified protons are treated quantum mechanically. To enable the study of excited state molecular properties, herein the linear response multicomponent time-dependent density functional theory (TDDFT) is derived and implemented within the NEO framework. Initial applications to FHF - and HCN illustrate that NEO-TDDFT provides accurate proton and electron excitation energies within a single calculation. As its computational cost is similar to that of conventional electronic TDDFT, the NEO-TDDFT approach is promising for diverse applications, particularly nonadiabatic proton transfer reactions, which may exhibit mixed electron-proton vibronic excitations.

Formation Flying Control Implementation in Highly Elliptical Orbits

NASA Technical Reports Server (NTRS)

Capo-Lugo, Pedro A.; Bainum, Peter M.

2009-01-01

The Tschauner-Hempel equations are widely used to correct the separation distance drifts between a pair of satellites within a constellation in highly elliptical orbits [1]. This set of equations was discretized in the true anomaly angle [1] to be used in a digital steady-state hierarchical controller [2]. This controller [2] performed the drift correction between a pair of satellites within the constellation. The objective of a discretized system is to develop a simple algorithm to be implemented in the computer onboard the satellite. The main advantage of the discrete systems is that the computational time can be reduced by selecting a suitable sampling interval. For this digital system, the amount of data will depend on the sampling interval in the true anomaly angle [3]. The purpose of this paper is to implement the discrete Tschauner-Hempel equations and the steady-state hierarchical controller in the computer onboard the satellite. This set of equations is expressed in the true anomaly angle in which a relation will be formulated between the time and the true anomaly angle domains.

A finite-element model for simulation of two-dimensional steady-state ground-water flow in confined aquifers

USGS Publications Warehouse

Kuniansky, E.L.

1990-01-01

A computer program based on the Galerkin finite-element method was developed to simulate two-dimensional steady-state ground-water flow in either isotropic or anisotropic confined aquifers. The program may also be used for unconfined aquifers of constant saturated thickness. Constant head, constant flux, and head-dependent flux boundary conditions can be specified in order to approximate a variety of natural conditions, such as a river or lake boundary, and pumping well. The computer program was developed for the preliminary simulation of ground-water flow in the Edwards-Trinity Regional aquifer system as part of the Regional Aquifer-Systems Analysis Program. Results of the program compare well to analytical solutions and simulations .from published finite-difference models. A concise discussion of the Galerkin method is presented along with a description of the program. Provided in the Supplemental Data section are a listing of the computer program, definitions of selected program variables, and several examples of data input and output used in verifying the accuracy of the program.

Eikonalization of conformal blocks

DOE PAGES

Fitzpatrick, A. Liam; Kaplan, Jared; Walters, Matthew T.; ...

2015-09-03

Classical field configurations such as the Coulomb potential and Schwarzschild solution are built from the t-channel exchange of many light degrees of freedom. We study the CFT analog of this phenomenon, which we term the 'eikonalization' of conformal blocks. We show that when an operator T appears in the OPE Ο(x)Ο(0), then the large spin Fock space states [TT···T] ℓ also appear in this OPE with a computable coefficient. The sum over the exchange of these Fock space states in an correlator build the classical 'T field' in the dual AdS description. In some limits the sum of all Fockmore » space exchanges can be represented as the exponential of a single T exchange in the 4-pt correlator of O. Our results should be useful for systematizing 1/ℓ perturbation theory in general CFTs and simplifying the computation of large spin OPE coefficients. As examples we obtain the leading log ℓ dependence of Fock space conformal block coefficients, and we directly compute the OPE coefficients of the simplest ‘triple-trace’ operators.« less

Transient state kinetics tutorial using the kinetics simulation program, KINSIM.

PubMed Central

Wachsstock, D H; Pollard, T D

1994-01-01

This article provides an introduction to a computer tutorial on transient state kinetics. The tutorial uses our Macintosh version of the computer program, KINSIM, that calculates the time course of reactions. KINSIM is also available for other popular computers. This program allows even those investigators not mathematically inclined to evaluate the rate constants for the transitions between the intermediates in any reaction mechanism. These rate constants are one of the insights that are essential for understanding how biochemical processes work at the molecular level. The approach is applicable not only to enzyme reactions but also to any other type of process of interest to biophysicists, cell biologists, and molecular biologists in which concentrations change with time. In principle, the same methods could be used to characterize time-dependent, large-scale processes in ecology and evolution. Completion of the tutorial takes students 6-10 h. This investment is rewarded by a deep understanding of the principles of chemical kinetics and familiarity with the tools of kinetics simulation as an approach to solve everyday problems in the laboratory. PMID:7811941

Numerical solutions of 3-dimensional Navier-Stokes equations for closed bluff-bodies

NASA Technical Reports Server (NTRS)

Abolhassani, J. S.; Tiwari, S. N.

1985-01-01

The Navier-Stokes equations are solved numerically. These equations are unsteady, compressible, viscous, and three-dimensional without neglecting any terms. The time dependency of the governing equations allows the solution to progress naturally for an arbitrary initial guess to an asymptotic steady state, if one exists. The equations are transformed from physical coordinates to the computational coordinates, allowing the solution of the governing equations in a rectangular parallelepiped domain. The equations are solved by the MacCormack time-split technique which is vectorized and programmed to run on the CDc VPS 32 computer. The codes are written in 32-bit (half word) FORTRAN, which provides an approximate factor of two decreasing in computational time and doubles the memory size compared to the 54-bit word size.

Computationally efficient method for optical simulation of solar cells and their applications

NASA Astrophysics Data System (ADS)

Semenikhin, I.; Zanuccoli, M.; Fiegna, C.; Vyurkov, V.; Sangiorgi, E.

2013-01-01

This paper presents two novel implementations of the Differential method to solve the Maxwell equations in nanostructured optoelectronic solid state devices. The first proposed implementation is based on an improved and computationally efficient T-matrix formulation that adopts multiple-precision arithmetic to tackle the numerical instability problem which arises due to evanescent modes. The second implementation adopts the iterative approach that allows to achieve low computational complexity O(N logN) or better. The proposed algorithms may work with structures with arbitrary spatial variation of the permittivity. The developed two-dimensional numerical simulator is applied to analyze the dependence of the absorption characteristics of a thin silicon slab on the morphology of the front interface and on the angle of incidence of the radiation with respect to the device surface.

Quasi-one-dimensional quantum anomalous Hall systems as new platforms for scalable topological quantum computation

NASA Astrophysics Data System (ADS)

Chen, Chui-Zhen; Xie, Ying-Ming; Liu, Jie; Lee, Patrick A.; Law, K. T.

2018-03-01

Quantum anomalous Hall insulator/superconductor heterostructures emerged as a competitive platform to realize topological superconductors with chiral Majorana edge states as shown in recent experiments [He et al. Science 357, 294 (2017), 10.1126/science.aag2792]. However, chiral Majorana modes, being extended, cannot be used for topological quantum computation. In this work, we show that quasi-one-dimensional quantum anomalous Hall structures exhibit a large topological regime (much larger than the two-dimensional case) which supports localized Majorana zero energy modes. The non-Abelian properties of a cross-shaped quantum anomalous Hall junction is shown explicitly by time-dependent calculations. We believe that the proposed quasi-one-dimensional quantum anomalous Hall structures can be easily fabricated for scalable topological quantum computation.

Parallel Photonic Quantum Computation Assisted by Quantum Dots in One-Side Optical Microcavities

PubMed Central

Luo, Ming-Xing; Wang, Xiaojun

2014-01-01

Universal quantum logic gates are important elements for a quantum computer. In contrast to previous constructions on one degree of freedom (DOF) of quantum systems, we investigate the possibility of parallel quantum computations dependent on two DOFs of photon systems. We construct deterministic hyper-controlled-not (hyper-CNOT) gates operating on the spatial-mode and the polarization DOFs of two-photon or one-photon systems by exploring the giant optical circular birefringence induced by quantum-dot spins in one-sided optical microcavities. These hyper-CNOT gates show that the quantum states of two DOFs can be viewed as independent qubits without requiring auxiliary DOFs in theory. This result can reduce the quantum resources by half for quantum applications with large qubit systems, such as the quantum Shor algorithm. PMID:25030424

Parallel photonic quantum computation assisted by quantum dots in one-side optical microcavities.

PubMed

Luo, Ming-Xing; Wang, Xiaojun

2014-07-17

Universal quantum logic gates are important elements for a quantum computer. In contrast to previous constructions on one degree of freedom (DOF) of quantum systems, we investigate the possibility of parallel quantum computations dependent on two DOFs of photon systems. We construct deterministic hyper-controlled-not (hyper-CNOT) gates operating on the spatial-mode and the polarization DOFs of two-photon or one-photon systems by exploring the giant optical circular birefringence induced by quantum-dot spins in one-sided optical microcavities. These hyper-CNOT gates show that the quantum states of two DOFs can be viewed as independent qubits without requiring auxiliary DOFs in theory. This result can reduce the quantum resources by half for quantum applications with large qubit systems, such as the quantum Shor algorithm.

The twin cell model and its excellence in determining the glass transition temperature of thin film metallic glass

NASA Astrophysics Data System (ADS)

Kanjilal, Baishali; Iram, Samreen; Das, Atreyee; Chakrabarti, Haimanti

2018-05-01

This work reports a novel two dimensional approach to the theoretical computation of the glass transition temperature in simple hypothetical icosahedral packed structures based on Thin Film metallic glasses using liquid state theories in the realm of transport properties. The model starts from Navier-Stokes equation and evaluates the statistical average velocity of each different species of atom under the condition of ensemble equality to compute diffusion lengths and the diffusion coefficients as a function of temperature. The additional correction brought in is that of the limited states due to tethering of one nodule vis -a-vis the others. The movement of the molecules use our Twin Cell Model a typical model pertinent for modeling chain motions. A temperature viscosity correction by Cohen and Grest is included through the temperature dependence of the relaxation times for glass formers.

Mechanism by which Untwisting of Retinal Leads to Productive Bacteriorhodopsin Photocycle States

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

Wolter, Tino; Elstner, Marcus; Fischer, Stefan

2014-01-01

Relaxation of the twisted-retinal photoproduct state triggers proton-coupled reaction cycle in retinal proteins. A key open question is whether the retinal relaxation path is governed by the intrinsic torsional properties of the retinal or rather by the interactions of the retinal with protein and water groups, given the crowded protein environments in which the retinal resides. We address this question by performing systematic quantum mechanical/molecular mechanical molecular dynamics computations of retinal dynamics in bacteriorhodopsin at different temperatures, reaction path computations, and assessment of the vibrational fingerprints of the retinal molecule. Our results demonstrate a complex dependence of the retinal dynamicsmore » and preferred geometry on temperature. As the temperature increases, the retinal dihedral angle samples values largely determined by its internal conformational energy. The protein environment shapes the energetics of retinal relaxation and provides hydrogen-bonding partners that stabilize the retinal geometry.« less

Networked event-triggered control: an introduction and research trends

NASA Astrophysics Data System (ADS)

Mahmoud, Magdi S.; Sabih, Muhammad

2014-11-01

A physical system can be studied as either continuous time or discrete-time system depending upon the control objectives. Discrete-time control systems can be further classified into two categories based on the sampling: (1) time-triggered control systems and (2) event-triggered control systems. Time-triggered systems sample states and calculate controls at every sampling instant in a periodic fashion, even in cases when states and calculated control do not change much. This indicates unnecessary and useless data transmission and computation efforts of a time-triggered system, thus inefficiency. For networked systems, the transmission of measurement and control signals, thus, cause unnecessary network traffic. Event-triggered systems, on the other hand, have potential to reduce the communication burden in addition to reducing the computation of control signals. This paper provides an up-to-date survey on the event-triggered methods for control systems and highlights the potential research directions.

Assessment of current state of the art in modeling techniques and analysis methods for large space structures

NASA Technical Reports Server (NTRS)

Noor, A. K.

1983-01-01

Advances in continuum modeling, progress in reduction methods, and analysis and modeling needs for large space structures are covered with specific attention given to repetitive lattice trusses. As far as continuum modeling is concerned, an effective and verified analysis capability exists for linear thermoelastic stress, birfurcation buckling, and free vibration problems of repetitive lattices. However, application of continuum modeling to nonlinear analysis needs more development. Reduction methods are very effective for bifurcation buckling and static (steady-state) nonlinear analysis. However, more work is needed to realize their full potential for nonlinear dynamic and time-dependent problems. As far as analysis and modeling needs are concerned, three areas are identified: loads determination, modeling and nonclassical behavior characteristics, and computational algorithms. The impact of new advances in computer hardware, software, integrated analysis, CAD/CAM stems, and materials technology is also discussed.

The multispecies modeling of the premixed, laminar steady-state ozone flame

NASA Technical Reports Server (NTRS)

Heimerl, J. M.; Coffee, T. P.

1980-01-01

Species dependent kinetic, transport and thermodynamic coefficients were employed in a one dimensional model of the premixed, laminar, steady state ozone flame. Convenient expressions for these coefficients are reported. They are based on independent measurements, no arbitrary parameters are used. The governing equations are solved using a relaxation technique and the partial differential equation package, PDECOL. Species and temperature profiles and the burning velocities are found over the range of initial ozone mole fraction of 0.25 to 1.00. The computed burning velocities are no more than 30% greater than the measurements of Streng and Grosses. Comparison with the computed results of Warnatz shows agreement within + or - 12%, even though quite different expressions for some of the kinetic coefficients were used. These differences are most obvious in the atomic oxygen and temperature profiles at an initial ozone mole fraction of unity.

Differential sampling for fast frequency acquisition via adaptive extended least squares algorithm

NASA Technical Reports Server (NTRS)

Kumar, Rajendra

1987-01-01

This paper presents a differential signal model along with appropriate sampling techinques for least squares estimation of the frequency and frequency derivatives and possibly the phase and amplitude of a sinusoid received in the presence of noise. The proposed algorithm is recursive in mesurements and thus the computational requirement increases only linearly with the number of measurements. The dimension of the state vector in the proposed algorithm does not depend upon the number of measurements and is quite small, typically around four. This is an advantage when compared to previous algorithms wherein the dimension of the state vector increases monotonically with the product of the frequency uncertainty and the observation period. Such a computational simplification may possibly result in some loss of optimality. However, by applying the sampling techniques of the paper such a possible loss in optimality can made small.

Automatic Processing of Reactive Polymers

NASA Technical Reports Server (NTRS)

Roylance, D.

1985-01-01

A series of process modeling computer codes were examined. The codes use finite element techniques to determine the time-dependent process parameters operative during nonisothermal reactive flows such as can occur in reaction injection molding or composites fabrication. The use of these analytical codes to perform experimental control functions is examined; since the models can determine the state of all variables everywhere in the system, they can be used in a manner similar to currently available experimental probes. A small but well instrumented reaction vessel in which fiber-reinforced plaques are cured using computer control and data acquisition was used. The finite element codes were also extended to treat this particular process.

Coulomb Impurity Problem of Graphene in Strong Coupling Regime in Magnetic Fields.

PubMed

Kim, S C; Yang, S-R Eric

2015-10-01

We investigate the Coulomb impurity problem of graphene in strong coupling limit in the presence of magnetic fields. When the strength of the Coulomb potential is sufficiently strong the electron of the lowest energy boundstate of the n = 0 Landau level may fall to the center of the potential. To prevent this spurious effect the Coulomb potential must be regularized. The scaling function for the inverse probability density of this state at the center of the impurity potential is computed in the strong coupling regime. The dependence of the computed scaling function on the regularization parameter changes significantly as the strong coupling regime is approached.

Synchrony-induced modes of oscillation of a neural field model

NASA Astrophysics Data System (ADS)

Esnaola-Acebes, Jose M.; Roxin, Alex; Avitabile, Daniele; Montbrió, Ernest

2017-11-01

We investigate the modes of oscillation of heterogeneous ring networks of quadratic integrate-and-fire (QIF) neurons with nonlocal, space-dependent coupling. Perturbations of the equilibrium state with a particular wave number produce transient standing waves with a specific temporal frequency, analogously to those in a tense string. In the neuronal network, the equilibrium corresponds to a spatially homogeneous, asynchronous state. Perturbations of this state excite the network's oscillatory modes, which reflect the interplay of episodes of synchronous spiking with the excitatory-inhibitory spatial interactions. In the thermodynamic limit, an exact low-dimensional neural field model describing the macroscopic dynamics of the network is derived. This allows us to obtain formulas for the Turing eigenvalues of the spatially homogeneous state and hence to obtain its stability boundary. We find that the frequency of each Turing mode depends on the corresponding Fourier coefficient of the synaptic pattern of connectivity. The decay rate instead is identical for all oscillation modes as a consequence of the heterogeneity-induced desynchronization of the neurons. Finally, we numerically compute the spectrum of spatially inhomogeneous solutions branching from the Turing bifurcation, showing that similar oscillatory modes operate in neural bump states and are maintained away from onset.

Synchrony-induced modes of oscillation of a neural field model.

PubMed

Esnaola-Acebes, Jose M; Roxin, Alex; Avitabile, Daniele; Montbrió, Ernest

2017-11-01

We investigate the modes of oscillation of heterogeneous ring networks of quadratic integrate-and-fire (QIF) neurons with nonlocal, space-dependent coupling. Perturbations of the equilibrium state with a particular wave number produce transient standing waves with a specific temporal frequency, analogously to those in a tense string. In the neuronal network, the equilibrium corresponds to a spatially homogeneous, asynchronous state. Perturbations of this state excite the network's oscillatory modes, which reflect the interplay of episodes of synchronous spiking with the excitatory-inhibitory spatial interactions. In the thermodynamic limit, an exact low-dimensional neural field model describing the macroscopic dynamics of the network is derived. This allows us to obtain formulas for the Turing eigenvalues of the spatially homogeneous state and hence to obtain its stability boundary. We find that the frequency of each Turing mode depends on the corresponding Fourier coefficient of the synaptic pattern of connectivity. The decay rate instead is identical for all oscillation modes as a consequence of the heterogeneity-induced desynchronization of the neurons. Finally, we numerically compute the spectrum of spatially inhomogeneous solutions branching from the Turing bifurcation, showing that similar oscillatory modes operate in neural bump states and are maintained away from onset.

Successes and failures of Hubbard-corrected density functional theory. The case of Mg doped LiCoO 2

DOE PAGES

Santana Palacio, Juan A.; Kim, Jeongnim; Kent, Paul R.; ...

2014-10-28

We have evaluated the successes and failures of the Hubbard-corrected density functional theory approach to study Mg doping of LiCoO 2. We computed the effect of the U parameter on the energetic, geometric, and electronic properties of two possible doping mechanisms: (1) substitution of Mg onto a Co (or Li) site with an associated impurity state and (2) formation of impurity-state-free complexes of substitutional Mg and point defects in LiCoO 2. We find that formation of impurity states results in changes on the valency of Co in LiCoO 2. Variation of the Co U shifts the energy of the impuritymore » state, resulting in energetic, geometric, and electronic properties that depend significantly on the specific value of U. In contrast, the properties of the impurity-state-free complexes are insensitive to U. These results identify reasons for the strong dependence on the doping properties on the chosen value of U and for the overall difficulty of achieving agreement with the experimentally known energetic and electronic properties of doped transition metal oxides such as LiCoO 2.« less

Excited States of the divacancy in SiC

NASA Astrophysics Data System (ADS)

Bockstedte, Michel; Garratt, Thomas; Ivady, Viktor; Gali, Adam

2014-03-01

The divacancy in SiC - a technologically mature material that fulfills the necessary requirements for hosting defect based quantum computing - is a good candidate for implementing a solid state quantum bit. Its ground state is isovalent to the NV center in diamond as demonstrated by density functional theory (DFT). Furthermore, coherent manipulation of divacancy spins in SiC has been demonstrated. The similarities to NV might indicate that the same inter system crossing (ICS) from the high to the low spin state is responsible for its spin-dependent fluorescent signal. By DFT and a DFT-based multi-reference hamiltonian we analyze the excited state spectrum of the defects. In contrast to the current picture of the spin dynamics of the NV center, we predict that a static Jahn-Teller effect in the first excited triplet states governs an ICS both with the excited and ground state of the divacancy.

Equations of state and pressure dependence of bulk modulus for aggregated diamond nanorods

NASA Astrophysics Data System (ADS)

Patel, G. R.; Thakar, N. A.; Pandya, T. C.

2018-04-01

In the present paper study of the high pressure behaviour of aggregated diamond nanorods (ADNRs) and diamond have been carried out. A comparative study of different equations of state is discussed to understand the high pressure behaviour of diamond and the aggregated diamond nanorods. In the present study the usual Tait's equation of state has been modified to predict the high pressure behaviour of carbon material ADNRs and diamond. The results obtained in the present study are compared with available experimental evidences. Bulk moduli as a function of pressure are also computed for ADNRs and natural diamond in the light of recent investigations. Present study reveals that ADNRs are less compressible than diamond.

Radiative lifetimes and cooling functions for astrophysically important molecules

NASA Astrophysics Data System (ADS)

Tennyson, Jonathan; Hulme, Kelsey; Naim, Omree K.; Yurchenko, Sergei N.

2016-02-01

Extensive line lists generated as part of the ExoMol project are used to compute lifetimes for individual rotational, rovibrational and rovibronic excited states, and temperature-dependent cooling functions by summing over all dipole-allowed transitions for the states concerned. Results are presented for SiO, CaH, AlO, ScH, H2O and methane. The results for CH4 are particularly unusual with four excited states with no dipole-allowed decay route and several others, where these decays lead to exceptionally long lifetimes. These lifetime data should be useful in models of masers and estimates of critical densities, and can provide a link with laboratory measurements. Cooling functions are important in stellar and planet formation.

Maximum and minimum entropy states yielding local continuity bounds

NASA Astrophysics Data System (ADS)

Hanson, Eric P.; Datta, Nilanjana

2018-04-01

Given an arbitrary quantum state (σ), we obtain an explicit construction of a state ρɛ * ( σ ) [respectively, ρ * , ɛ ( σ ) ] which has the maximum (respectively, minimum) entropy among all states which lie in a specified neighborhood (ɛ-ball) of σ. Computing the entropy of these states leads to a local strengthening of the continuity bound of the von Neumann entropy, i.e., the Audenaert-Fannes inequality. Our bound is local in the sense that it depends on the spectrum of σ. The states ρɛ * ( σ ) and ρ * , ɛ (σ) depend only on the geometry of the ɛ-ball and are in fact optimizers for a larger class of entropies. These include the Rényi entropy and the minimum- and maximum-entropies, providing explicit formulas for certain smoothed quantities. This allows us to obtain local continuity bounds for these quantities as well. In obtaining this bound, we first derive a more general result which may be of independent interest, namely, a necessary and sufficient condition under which a state maximizes a concave and Gâteaux-differentiable function in an ɛ-ball around a given state σ. Examples of such a function include the von Neumann entropy and the conditional entropy of bipartite states. Our proofs employ tools from the theory of convex optimization under non-differentiable constraints, in particular Fermat's rule, and majorization theory.

Tailored parameter optimization methods for ordinary differential equation models with steady-state constraints.

PubMed

Fiedler, Anna; Raeth, Sebastian; Theis, Fabian J; Hausser, Angelika; Hasenauer, Jan

2016-08-22

Ordinary differential equation (ODE) models are widely used to describe (bio-)chemical and biological processes. To enhance the predictive power of these models, their unknown parameters are estimated from experimental data. These experimental data are mostly collected in perturbation experiments, in which the processes are pushed out of steady state by applying a stimulus. The information that the initial condition is a steady state of the unperturbed process provides valuable information, as it restricts the dynamics of the process and thereby the parameters. However, implementing steady-state constraints in the optimization often results in convergence problems. In this manuscript, we propose two new methods for solving optimization problems with steady-state constraints. The first method exploits ideas from optimization algorithms on manifolds and introduces a retraction operator, essentially reducing the dimension of the optimization problem. The second method is based on the continuous analogue of the optimization problem. This continuous analogue is an ODE whose equilibrium points are the optima of the constrained optimization problem. This equivalence enables the use of adaptive numerical methods for solving optimization problems with steady-state constraints. Both methods are tailored to the problem structure and exploit the local geometry of the steady-state manifold and its stability properties. A parameterization of the steady-state manifold is not required. The efficiency and reliability of the proposed methods is evaluated using one toy example and two applications. The first application example uses published data while the second uses a novel dataset for Raf/MEK/ERK signaling. The proposed methods demonstrated better convergence properties than state-of-the-art methods employed in systems and computational biology. Furthermore, the average computation time per converged start is significantly lower. In addition to the theoretical results, the analysis of the dataset for Raf/MEK/ERK signaling provides novel biological insights regarding the existence of feedback regulation. Many optimization problems considered in systems and computational biology are subject to steady-state constraints. While most optimization methods have convergence problems if these steady-state constraints are highly nonlinear, the methods presented recover the convergence properties of optimizers which can exploit an analytical expression for the parameter-dependent steady state. This renders them an excellent alternative to methods which are currently employed in systems and computational biology.

Consideration of computer limitations in implementing on-line controls. M.S. Thesis

NASA Technical Reports Server (NTRS)

Roberts, G. K.

1976-01-01

A formal statement of the optimal control problem which includes the interval of dicretization as an optimization parameter, and extend this to include selection of a control algorithm as part of the optimization procedure, is formulated. The performance of the scalar linear system depends on the discretization interval. Discrete-time versions of the output feedback regulator and an optimal compensator, and the use of these results in presenting an example of a system for which fast partial-state-feedback control better minimizes a quadratic cost than either a full-state feedback control or a compensator, are developed.

Thermodynamic responses of electronic systems.

PubMed

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

2017-09-07

We present how the framework of the temperature-dependent chemical reactivity theory can describe the panorama of different types of interactions between an electronic system and external reagents. The key reactivity indicators are responses of an appropriate state function (like the energy or grand potential) to the variables that determine the state of the system (like the number of electrons/chemical potential, external potential, and temperature). We also consider the response of the average electron density to appropriate perturbations. We present computable formulas for these reactivity indicators and discuss their chemical utility for describing electronic, electrostatic, and thermal changes associated with chemical processes.

Thermodynamic responses of electronic systems

NASA Astrophysics Data System (ADS)

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

2017-09-01

We present how the framework of the temperature-dependent chemical reactivity theory can describe the panorama of different types of interactions between an electronic system and external reagents. The key reactivity indicators are responses of an appropriate state function (like the energy or grand potential) to the variables that determine the state of the system (like the number of electrons/chemical potential, external potential, and temperature). We also consider the response of the average electron density to appropriate perturbations. We present computable formulas for these reactivity indicators and discuss their chemical utility for describing electronic, electrostatic, and thermal changes associated with chemical processes.

Energy and contact of the one-dimensional Fermi polaron at zero and finite temperature.

PubMed

Doggen, E V H; Kinnunen, J J

2013-07-12

We use the T-matrix approach for studying highly polarized homogeneous Fermi gases in one dimension with repulsive or attractive contact interactions. Using this approach, we compute ground state energies and values for the contact parameter that show excellent agreement with exact and other numerical methods at zero temperature, even in the strongly interacting regime. Furthermore, we derive an exact expression for the value of the contact parameter in one dimension at zero temperature. The model is then extended and used for studying the temperature dependence of ground state energies and the contact parameter.

Volume of the steady-state space of financial flows in a monetary stock-flow-consistent model

NASA Astrophysics Data System (ADS)

Hazan, Aurélien

2017-05-01

We show that a steady-state stock-flow consistent macro-economic model can be represented as a Constraint Satisfaction Problem (CSP). The set of solutions is a polytope, which volume depends on the constraints applied and reveals the potential fragility of the economic circuit, with no need to study the dynamics. Several methods to compute the volume are compared, inspired by operations research methods and the analysis of metabolic networks, both exact and approximate. We also introduce a random transaction matrix, and study the particular case of linear flows with respect to money stocks.

Continuum mathematical modelling of pathological growth of blood vessels

NASA Astrophysics Data System (ADS)

Stadnik, N. E.; Dats, E. P.

2018-04-01

The present study is devoted to the mathematical modelling of a human blood vessel pathological growth. The vessels are simulated as the thin-walled circular tube. The boundary value problem of the surface growth of an elastic thin-walled cylinder is solved. The analytical solution is obtained in terms of velocities of stress strain state parameters. The condition of thinness allows us to study finite displacements of cylinder surfaces by means of infinitesimal deformations. The stress-strain state characteristics, which depend on the mechanical parameters of the biological processes, are numerically computed and graphically analysed.

Existence of a new emitting singlet state of proflavine: femtosecond dynamics of the excited state processes and quantum chemical studies in different solvents.

PubMed

Kumar, Karuppannan Senthil; Selvaraju, Chellappan; Malar, Ezekiel Joy Padma; Natarajan, Paramasivam

2012-01-12

Proflavine (3,6-diaminoacridine) shows fluorescence emission with lifetime, 4.6 ± 0.2 ns, in all the solvents irrespective of the solvent polarity. To understand this unusual photophysical property, investigations were carried out using steady state and time-resolved fluorescence spectroscopy in the pico- and femtosecond time domain. Molecular geometries in the ground and low-lying excited states of proflavine were examined by complete structural optimization using ab initio quantum chemical computations at HF/6-311++G** and CIS/6-311++G** levels. Time dependent density functional theory (TDDFT) calculations were performed to study the excitation energies in the low-lying excited states. The steady state absorption and emission spectral details of proflavine are found to be influenced by solvents. The femtosecond fluorescence decay of the proflavine in all the solvents follows triexponential function with two ultrafast decay components (τ(1) and τ(2)) in addition to the nanosecond component. The ultrafast decay component, τ(1), is attributed to the solvation dynamics of the particular solvent used. The second ultrafast decay component, τ(2), is found to vary from 50 to 215 ps depending upon the solvent. The amplitudes of the ultrafast decay components vary with the wavelength and show time dependent spectral shift in the emission maximum. The observation is interpreted that the time dependent spectral shift is not only due to solvation dynamics but also due to the existence of more than one emitting state of proflavine in the solvent used. Time resolved area normalized emission spectral (TRANES) analysis shows an isoemissive point, indicating the presence of two emitting states in homogeneous solution. Detailed femtosecond fluorescence decay analysis allows us to isolate the two independent emitting components of the close lying singlet states. The CIS and TDDFT calculations also support the existence of the close lying emitting states. The near constant lifetime observed for proflavine in different solvents is suggested to be due to the similar dipole moments of the ground and the evolved emitting singlet state of the dye from the Franck-Condon excited state.

Optimum random and age replacement policies for customer-demand multi-state system reliability under imperfect maintenance

NASA Astrophysics Data System (ADS)

Chen, Yen-Luan; Chang, Chin-Chih; Sheu, Dwan-Fang

2016-04-01

This paper proposes the generalised random and age replacement policies for a multi-state system composed of multi-state elements. The degradation of the multi-state element is assumed to follow the non-homogeneous continuous time Markov process which is a continuous time and discrete state process. A recursive approach is presented to efficiently compute the time-dependent state probability distribution of the multi-state element. The state and performance distribution of the entire multi-state system is evaluated via the combination of the stochastic process and the Lz-transform method. The concept of customer-centred reliability measure is developed based on the system performance and the customer demand. We develop the random and age replacement policies for an aging multi-state system subject to imperfect maintenance in a failure (or unacceptable) state. For each policy, the optimum replacement schedule which minimises the mean cost rate is derived analytically and discussed numerically.

Time-reversal symmetric resolution of unity without background integrals in open quantum systems

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

Hatano, Naomichi, E-mail: hatano@iis.u-tokyo.ac.jp; Ordonez, Gonzalo, E-mail: gordonez@butler.edu

2014-12-15

We present a new complete set of states for a class of open quantum systems, to be used in expansion of the Green’s function and the time-evolution operator. A remarkable feature of the complete set is that it observes time-reversal symmetry in the sense that it contains decaying states (resonant states) and growing states (anti-resonant states) parallelly. We can thereby pinpoint the occurrence of the breaking of time-reversal symmetry at the choice of whether we solve Schrödinger equation as an initial-condition problem or a terminal-condition problem. Another feature of the complete set is that in the subspace of the centralmore » scattering area of the system, it consists of contributions of all states with point spectra but does not contain any background integrals. In computing the time evolution, we can clearly see contribution of which point spectrum produces which time dependence. In the whole infinite state space, the complete set does contain an integral but it is over unperturbed eigenstates of the environmental area of the system and hence can be calculated analytically. We demonstrate the usefulness of the complete set by computing explicitly the survival probability and the escaping probability as well as the dynamics of wave packets. The origin of each term of matrix elements is clear in our formulation, particularly, the exponential decays due to the resonance poles.« less

Solitonic Josephson-based meminductive systems

NASA Astrophysics Data System (ADS)

Guarcello, Claudio; Solinas, Paolo; di Ventra, Massimiliano; Giazotto, Francesco

2017-04-01

Memristors, memcapacitors, and meminductors represent an innovative generation of circuit elements whose properties depend on the state and history of the system. The hysteretic behavior of one of their constituent variables, is their distinctive fingerprint. This feature endows them with the ability to store and process information on the same physical location, a property that is expected to benefit many applications ranging from unconventional computing to adaptive electronics to robotics. Therefore, it is important to find appropriate memory elements that combine a wide range of memory states, long memory retention times, and protection against unavoidable noise. Although several physical systems belong to the general class of memelements, few of them combine these important physical features in a single component. Here, we demonstrate theoretically a superconducting memory based on solitonic long Josephson junctions. Moreover, since solitons are at the core of its operation, this system provides an intrinsic topological protection against external perturbations. We show that the Josephson critical current behaves hysteretically as an external magnetic field is properly swept. Accordingly, long Josephson junctions can be used as multi-state memories, with a controllable number of available states, and in other emerging areas such as memcomputing, i.e., computing directly in/by the memory.

Eyes Open on Sleep and Wake: In Vivo to In Silico Neural Networks

PubMed Central

Vanvinckenroye, Amaury; Vandewalle, Gilles; Chellappa, Sarah L.

2016-01-01

Functional and effective connectivity of cortical areas are essential for normal brain function under different behavioral states. Appropriate cortical activity during sleep and wakefulness is ensured by the balanced activity of excitatory and inhibitory circuits. Ultimately, fast, millisecond cortical rhythmic oscillations shape cortical function in time and space. On a much longer time scale, brain function also depends on prior sleep-wake history and circadian processes. However, much remains to be established on how the brain operates at the neuronal level in humans during sleep and wakefulness. A key limitation of human neuroscience is the difficulty in isolating neuronal excitation/inhibition drive in vivo. Therefore, computational models are noninvasive approaches of choice to indirectly access hidden neuronal states. In this review, we present a physiologically driven in silico approach, Dynamic Causal Modelling (DCM), as a means to comprehend brain function under different experimental paradigms. Importantly, DCM has allowed for the understanding of how brain dynamics underscore brain plasticity, cognition, and different states of consciousness. In a broader perspective, noninvasive computational approaches, such as DCM, may help to puzzle out the spatial and temporal dynamics of human brain function at different behavioural states. PMID:26885400

Morphing Aircraft Structures: Research in AFRL/RB

DTIC Science & Technology

2008-09-01

various iterative steps in the process, etc. The solver also internally controls the step size for integration, as this is independent of the step...Coupling of Substructures for Dynamic Analyses,” AIAA Journal , Vol. 6, No. 7, 1968, pp. 1313-1319. 2“Using the State-Dependent Modal Force (MFORCE),” AFL...an actuation system consisting of multiple internal actuators, centrally computer controlled to implement any commanded morphing configuration; and

Spurious Solutions Of Nonlinear Differential Equations

NASA Technical Reports Server (NTRS)

Yee, H. C.; Sweby, P. K.; Griffiths, D. F.

1992-01-01

Report utilizes nonlinear-dynamics approach to investigate possible sources of errors and slow convergence and non-convergence of steady-state numerical solutions when using time-dependent approach for problems containing nonlinear source terms. Emphasizes implications for development of algorithms in CFD and computational sciences in general. Main fundamental conclusion of study is that qualitative features of nonlinear differential equations cannot be adequately represented by finite-difference method and vice versa.

LSENS: A General Chemical Kinetics and Sensitivity Analysis Code for homogeneous gas-phase reactions. Part 1: Theory and numerical solution procedures

NASA Technical Reports Server (NTRS)

Radhakrishnan, Krishnan

1994-01-01

LSENS, the Lewis General Chemical Kinetics and Sensitivity Analysis Code, has been developed for solving complex, homogeneous, gas-phase chemical kinetics problems and contains sensitivity analysis for a variety of problems, including nonisothermal situations. This report is part 1 of a series of three reference publications that describe LENS, provide a detailed guide to its usage, and present many example problems. Part 1 derives the governing equations and describes the numerical solution procedures for the types of problems that can be solved. The accuracy and efficiency of LSENS are examined by means of various test problems, and comparisons with other methods and codes are presented. LSENS is a flexible, convenient, accurate, and efficient solver for chemical reaction problems such as static system; steady, one-dimensional, inviscid flow; reaction behind incident shock wave, including boundary layer correction; and perfectly stirred (highly backmixed) reactor. In addition, the chemical equilibrium state can be computed for the following assigned states: temperature and pressure, enthalpy and pressure, temperature and volume, and internal energy and volume. For static problems the code computes the sensitivity coefficients of the dependent variables and their temporal derivatives with respect to the initial values of the dependent variables and/or the three rate coefficient parameters of the chemical reactions.

Abstraction kinetics of H-atom by OH radical from pinonaldehyde (C10H16O2): ab initio and transition-state theory calculations.

PubMed

Dash, Manas Ranjan; Rajakumar, B

2012-06-21

The kinetics and abstraction rate coefficients of hydroxyl radical (OH) reaction with pinonaldehyde were computed using G3(MP2) theory and transition-state theory (TST) between 200 and 400 K. Structures of the reactants, reaction complexes (RCs), product complexes (PCs), transition states (TSs), and products were optimized at the MP2(FULL)/6-31G* level of theory. Fifteen transition states were identified for the title reaction and confirmed by intrinsic reaction coordinate (IRC) calculations. The contributions of all the individual hydrogens in the substrate molecule to the total reaction are computed. The quantum mechanical tunneling effect was computed using Wigner's and Eckart's methods (both symmetrical and unsymmetrical methods). The reaction exhibits a negative temperature dependent rate coefficient, k(T) = (1.97 ± 0.34) × 10(-13) exp[(1587 ± 48)/T] cm(3) molecule(-1) s(-1), k(T) = (3.02 ± 0.56) × 10(-13) exp[(1534 ± 52/T] cm(3) molecule(-1) s(-1), and k(T) = (4.71 ± 1.85) × 10(-14) exp[(2042 ± 110)/T] cm(3) molecule(-1) s(-1) with Wigner's, Eckart's symmetrical, and Eckart's unsymmetrical tunneling corrections, respectively. Theoretically calculated rate coefficients are found to be in good agreement with the experimentally measured ones and other theoretical results. It is shown that hydrogen abstraction from -CHO position is the major channel, whereas H-abstraction from -COCH(3) is negligible. The atmospheric lifetime of pinonaldehyde is computed to be few hours and found to be in excellent agreement with the experimentally estimated ones.

Quantum state engineering using one-dimensional discrete-time quantum walks

NASA Astrophysics Data System (ADS)

Innocenti, Luca; Majury, Helena; Giordani, Taira; Spagnolo, Nicolò; Sciarrino, Fabio; Paternostro, Mauro; Ferraro, Alessandro

2017-12-01

Quantum state preparation in high-dimensional systems is an essential requirement for many quantum-technology applications. The engineering of an arbitrary quantum state is, however, typically strongly dependent on the experimental platform chosen for implementation, and a general framework is still missing. Here we show that coined quantum walks on a line, which represent a framework general enough to encompass a variety of different platforms, can be used for quantum state engineering of arbitrary superpositions of the walker's sites. We achieve this goal by identifying a set of conditions that fully characterize the reachable states in the space comprising walker and coin and providing a method to efficiently compute the corresponding set of coin parameters. We assess the feasibility of our proposal by identifying a linear optics experiment based on photonic orbital angular momentum technology.

Deterministic generation of multiparticle entanglement by quantum Zeno dynamics.

PubMed

Barontini, Giovanni; Hohmann, Leander; Haas, Florian; Estève, Jérôme; Reichel, Jakob

2015-09-18

Multiparticle entangled quantum states, a key resource in quantum-enhanced metrology and computing, are usually generated by coherent operations exclusively. However, unusual forms of quantum dynamics can be obtained when environment coupling is used as part of the state generation. In this work, we used quantum Zeno dynamics (QZD), based on nondestructive measurement with an optical microcavity, to deterministically generate different multiparticle entangled states in an ensemble of 36 qubit atoms in less than 5 microseconds. We characterized the resulting states by performing quantum tomography, yielding a time-resolved account of the entanglement generation. In addition, we studied the dependence of quantum states on measurement strength and quantified the depth of entanglement. Our results show that QZD is a versatile tool for fast and deterministic entanglement generation in quantum engineering applications. Copyright © 2015, American Association for the Advancement of Science.

Ultrafast dynamic response of single-crystal β-HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine)

NASA Astrophysics Data System (ADS)

Zaug, Joseph M.; Austin, Ryan A.; Armstrong, Michael R.; Crowhurst, Jonathan C.; Goldman, Nir; Ferranti, Louis; Saw, Cheng K.; Swan, Raymond A.; Gross, Richard; Fried, Laurence E.

2018-05-01

We report experimental and computational studies of shock wave dynamics in single-crystal β-HMX on an ultrafast time scale. Here, a laser-based compression drive (˜1 ns in duration; stresses of up to ˜40 GPa) is used to propagate shock waves normal to the (110) and (010) lattice planes. Ultrafast time-domain interferometry measurements reveal distinct, time-dependent relationships between the shock wave velocity and particle velocity for each crystal orientation, which suggest evolving physical processes on a sub-nanosecond time scale. To help interpret the experimental data, elastic shock wave response was simulated using a finite-strain model of crystal thermoelasticity. At early propagation times (<500 ps), the model is in agreement with the data, which indicates that the mechanical response is dominated by thermoelastic deformation. The model agreement depends on the inclusion of nonlinear elastic effects in both the spherical and deviatoric stress-strain responses. This is achieved by employing an equation-of-state and a pressure-dependent stiffness tensor, which was computed via atomistic simulation. At later times (>500 ps), the crystal samples exhibit signatures of inelastic deformation, structural phase transformation, or chemical reaction, depending on the direction of wave propagation.

Parameter optimization on the convergence surface of path simulations

NASA Astrophysics Data System (ADS)

Chandrasekaran, Srinivas Niranj

Computational treatments of protein conformational changes tend to focus on the trajectories themselves, despite the fact that it is the transition state structures that contain information about the barriers that impose multi-state behavior. PATH is an algorithm that computes a transition pathway between two protein crystal structures, along with the transition state structure, by minimizing the Onsager-Machlup action functional. It is rapid but depends on several unknown input parameters whose range of different values can potentially generate different transition-state structures. Transition-state structures arising from different input parameters cannot be uniquely compared with those generated by other methods. I outline modifications that I have made to the PATH algorithm that estimates these input parameters in a manner that circumvents these difficulties, and describe two complementary tests that validate the transition-state structures found by the PATH algorithm. First, I show that although the PATH algorithm and two other approaches to computing transition pathways produce different low-energy structures connecting the initial and final ground-states with the transition state, all three methods agree closely on the configurations of their transition states. Second, I show that the PATH transition states are close to the saddle points of free-energy surfaces connecting initial and final states generated by replica-exchange Discrete Molecular Dynamics simulations. I show that aromatic side-chain rearrangements create similar potential energy barriers in the transition-state structures identified by PATH for a signaling protein, a contractile protein, and an enzyme. Finally, I observed, but cannot account for, the fact that trajectories obtained for all-atom and Calpha-only simulations identify transition state structures in which the Calpha atoms are in essentially the same positions. The consistency between transition-state structures derived by different algorithms for unrelated protein systems argues that although functionally important protein conformational change trajectories are to a degree stochastic, they nonetheless pass through a well-defined transition state whose detailed structural properties can rapidly be identified using PATH. In the end, I outline the strategies that could enhance the efficiency and applicability of PATH.

Understanding and Calibrating Density-Functional-Theory Calculations Describing the Energy and Spectroscopy of Defect Sites in Hexagonal Boron Nitride.

PubMed

Reimers, Jeffrey R; Sajid, A; Kobayashi, Rika; Ford, Michael J

2018-03-13

Defect states in 2-D materials present many possible uses but both experimental and computational characterization of their spectroscopic properties is difficult. We provide and compare results from 13 DFT and ab initio computational methods for up to 25 excited states of a paradigm system, the V N C B defect in hexagonal boron nitride (h-BN). Studied include: (i) potentially catastrophic effects for computational methods arising from the multireference nature of the closed-shell and open-shell states of the defect, which intrinsically involves broken chemical bonds, (ii) differing results from DFT and time-dependent DFT (TDDFT) calculations, (iii) comparison of cluster models to periodic-slab models of the defect, (iv) the starkly differing effects of nuclear relaxation on the various electronic states that control the widths of photoabsorption and photoemission spectra as broken bonds try to heal, (v) the effect of zero-point energy and entropy on free-energy differences, (vi) defect-localized and conduction/valence-band transition natures, and (vii) strategies needed to ensure that the lowest-energy state of a defect can be computationally identified. Averaged state-energy differences of 0.3 eV are found between CCSD(T) and MRCI energies, with thermal effects on free energies sometimes also being of this order. However, DFT-based methods can perform very poorly. Simple generalized-gradient functionals like PBE fail at the most basic level and should never be applied to defect states. Hybrid functionals like HSE06 work very well for excitations within the triplet manifold of the defect, with an accuracy equivalent to or perhaps exceeding the accuracy of the ab initio methods used. However, HSE06 underestimates triplet-state energies by on average of 0.7 eV compared to closed-shell singlet states, while open-shell singlet states are predicted to be too low in energy by 1.0 eV. This leads to misassignment of the ground state of the V N C B defect. Long-range corrected functionals like CAM-B3LYP are shown to work much better and to represent the current entry level for DFT calculations on defects. As significant differences between cluster and periodic-slab models are also found, the widespread implementation of such functionals in periodic codes is in urgent need.

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

Zhang, Fu-Lin, E-mail: flzhang@tju.edu.cn; Chen, Jing-Ling, E-mail: chenjl@nankai.edu.cn; Centre for Quantum Technologies, National University of Singapore, 3 Science Drive 2, Singapore 117543

Recent experimental progress in prolonging the coherence time of a quantum system prompts us to explore the behavior of quantum entanglement at the beginning of the decoherence process. The response of the entanglement under an infinitesimal noise can serve as a signature of the robustness of entangled states. A crucial problem of this topic in multipartite systems is to compute the degree of entanglement in a mixed state. We find a family of global noise in three-qubit systems, which is composed of four W states. Under its influence, the linear response of the tripartite entanglement of a symmetrical three-qubit puremore » state is studied. A lower bound of the linear response is found to depend completely on the initial tripartite and bipartite entanglement. This result shows that the decay of tripartite entanglement is hastened by the bipartite one. - Highlights: • We study a set of W-type noise and its linear effect on symmetric pure states. • Its effect on two-qubit entanglement depends only on the initial concurrence. • A lower bound of the effect on 3-tangle is found in terms of initial entanglements. • We obtain the time of three-tangle sudden death for two families of typical states. • These reveal that the bipartite entanglement speeds up the decay of the tripartite one.« less

Near-Infrared Spectroscopy – Electroencephalography-Based Brain-State-Dependent Electrotherapy: A Computational Approach Based on Excitation–Inhibition Balance Hypothesis

PubMed Central

Dagar, Snigdha; Chowdhury, Shubhajit Roy; Bapi, Raju Surampudi; Dutta, Anirban; Roy, Dipanjan

2016-01-01

Stroke is the leading cause of severe chronic disability and the second cause of death worldwide with 15 million new cases and 50 million stroke survivors. The poststroke chronic disability may be ameliorated with early neuro rehabilitation where non-invasive brain stimulation (NIBS) techniques can be used as an adjuvant treatment to hasten the effects. However, the heterogeneity in the lesioned brain will require individualized NIBS intervention where innovative neuroimaging technologies of portable electroencephalography (EEG) and functional-near-infrared spectroscopy (fNIRS) can be leveraged for Brain State Dependent Electrotherapy (BSDE). In this hypothesis and theory article, we propose a computational approach based on excitation–inhibition (E–I) balance hypothesis to objectively quantify the poststroke individual brain state using online fNIRS–EEG joint imaging. One of the key events that occurs following Stroke is the imbalance in local E–I (that is the ratio of Glutamate/GABA), which may be targeted with NIBS using a computational pipeline that includes individual “forward models” to predict current flow patterns through the lesioned brain or brain target region. The current flow will polarize the neurons, which can be captured with E–I-based brain models. Furthermore, E–I balance hypothesis can be used to find the consequences of cellular polarization on neuronal information processing, which can then be implicated in changes in function. We first review the evidence that shows how this local imbalance between E–I leading to functional dysfunction can be restored in targeted sites with NIBS (motor cortex and somatosensory cortex) resulting in large-scale plastic reorganization over the cortex, and probably facilitating recovery of functions. Second, we show evidence how BSDE based on E–I balance hypothesis may target a specific brain site or network as an adjuvant treatment. Hence, computational neural mass model-based integration of neurostimulation with online neuroimaging systems may provide less ambiguous, robust optimization of NIBS, and its application in neurological conditions and disorders across individual patients. PMID:27551273

Low-lying excited states by constrained DFT

NASA Astrophysics Data System (ADS)

Ramos, Pablo; Pavanello, Michele

2018-04-01

Exploiting the machinery of Constrained Density Functional Theory (CDFT), we propose a variational method for calculating low-lying excited states of molecular systems. We dub this method eXcited CDFT (XCDFT). Excited states are obtained by self-consistently constraining a user-defined population of electrons, Nc, in the virtual space of a reference set of occupied orbitals. By imposing this population to be Nc = 1.0, we computed the first excited state of 15 molecules from a test set. Our results show that XCDFT achieves an accuracy in the predicted excitation energy only slightly worse than linear-response time-dependent DFT (TDDFT), but without incurring into problems of variational collapse typical of the more commonly adopted ΔSCF method. In addition, we selected a few challenging processes to test the limits of applicability of XCDFT. We find that in contrast to TDDFT, XCDFT is capable of reproducing energy surfaces featuring conical intersections (azobenzene and H3) with correct topology and correct overall energetics also away from the intersection. Venturing to condensed-phase systems, XCDFT reproduces the TDDFT solvatochromic shift of benzaldehyde when it is embedded by a cluster of water molecules. Thus, we find XCDFT to be a competitive method among single-reference methods for computations of excited states in terms of time to solution, rate of convergence, and accuracy of the result.

Kinetic and functional analysis of transient, persistent and resurgent sodium currents in rat cerebellar granule cells in situ: an electrophysiological and modelling study

PubMed Central

Magistretti, Jacopo; Castelli, Loretta; Forti, Lia; D'Angelo, Egidio

2006-01-01

Cerebellar neurones show complex and differentiated mechanisms of action potential generation that have been proposed to depend on peculiar properties of their voltage-dependent Na+ currents. In this study we analysed voltage-dependent Na+ currents of rat cerebellar granule cells (GCs) by performing whole-cell, patch-clamp experiments in acute rat cerebellar slices. A transient Na+ current (INaT) was always present and had the properties of a typical fast-activating/inactivating Na+ current. In addition to INaT, robust persistent (INaP) and resurgent (INaR) Na+ currents were observed. INaP peaked at ∼−40 mV, showed half-maximal activation at ∼−55 mV, and its maximal amplitude was about 1.5% of that of INaT. INaR was elicited by repolarizing pulses applied following step depolarizations able to activate/inactivate INaT, and showed voltage- and time-dependent activation and voltage-dependent decay kinetics. The conductance underlying INaR showed a bell-shaped voltage dependence, with peak at −35 mV. A significant correlation was found between GC INaR and INaT peak amplitudes; however, GCs expressing INaT of similar size showed marked variability in terms of INaR amplitude, and in a fraction of cells INaR was undetectable. INaT, INaP and INaR could be accounted for by a 13-state kinetic scheme comprising closed, open, inactivated and blocked states. Current-clamp experiments carried out to identify possible functional correlates of INaP and/or INaR revealed that in GCs single action potentials were followed by depolarizing afterpotentials (DAPs). In a majority of cells, DAPs showed properties consistent with INaR playing a role in their generation. Computer modelling showed that INaR promotes DAP generation and enhances high-frequency firing, whereas INaP boosts near-threshold firing activity. Our findings suggest that special properties of voltage-dependent Na+ currents provides GCs with mechanisms suitable for shaping activity patterns, with potentially important consequences for cerebellar information transfer and computation. PMID:16527854

Synthesis, vapor growth, polymerization, and characterization of thin films of novel diacetylene derivatives of pyrrole. The use of computer modeling to predict chemical and optical properties of these diacetylenes and poly(diacetylenes)

NASA Technical Reports Server (NTRS)

Paley, M. S.; Frazier, D. O.; Abeledeyem, H.; Mcmanus, S. P.; Zutaut, S. E.

1992-01-01

In the present work two diacetylene derivatives of pyrrole which are predicted by semiempirical AM1 calculations to have very different properties, are synthesized; the polymerizability of these diacetylenes in the solid state is determined, and the results are compared to the computer predictions. Diacetylene 1 is novel in that the monomer is a liquid at room temperature; this may allow for the possibility of polymerization in the liquid state as well as the solid state. Thin poly(diacetylene) films are obtained from compound 1 by growing films of the monomer using vapor deposition and polymerizing with UV light; these films are then characterized. Interestingly, while the poly(diacetylene) from 1 does not possess good nonlinear optical properties, the monomer exhibits very good third-order effects (phase conjugation) in solution. Dilute acetone solutions of the monomer 1 give intensity-dependent refractive indices on the order of 10 exp -6 esu; these are 10 exp 6 times better than for CS2.

Emission of neutron–proton and proton–proton pairs in neutrino scattering

DOE PAGES

Ruiz Simo, I.; Amaro, J. E.; Barbaro, M. B.; ...

2016-11-10

For this paper, we use a recently developed model of relativistic meson-exchange currents to compute the neutron–proton and proton–proton yields in (νμ, μ -)scattering from 12C in the 2p–2h channel. We compute the response functions and cross sections with the relativistic Fermi gas model for different kinematics from intermediate to high momentum transfers. We find a large contribution of neutron–proton configurations in the initial state, as compared to proton–proton pairs. In the case of charge-changing neutrino scattering the 2p–2h cross section of proton–proton emission (i.e.,np in the initial state) is much larger than for neutron–proton emission (i.e.,two neutrons in themore » initial state) by a (ω, q)-dependent factor. The different emission probabilities of distinct species of nucleon pairs are produced in our model only by meson-exchange currents, mainly by the Δ isobar current. We also analyze other effects including exchange contributions and the effect of the axial and vector currents.« less

A thermodynamic approach to obtain materials properties for engineering applications

NASA Technical Reports Server (NTRS)

Chang, Y. Austin

1993-01-01

With the ever increases in the capabilities of computers for numerical computations, we are on the verge of using these tools to model manufacturing processes for improving the efficiency of these processes as well as the quality of the products. One such process is casting for the production of metals. However, in order to model metal casting processes in a meaningful way it is essential to have the basic properties of these materials in their molten state, solid state as well as in the mixed state of solid and liquid. Some of the properties needed may be considered as intrinsic such as the density, heat capacity or enthalpy of freezing of a pure metal, while others are not. For instance, the enthalpy of solidification of an alloy is not a defined thermodynamic quantity. Its value depends on the micro-segregation of the phases during the course of solidification. The objective of the present study is to present a thermodynamic approach to obtain some of the intrinsic properties and combining thermodynamics with kinetic models to estimate such quantities as the enthalpy of solidification of an alloy.

Are corticothalamic 'up' states fragments of wakefulness?

PubMed

Destexhe, Alain; Hughes, Stuart W; Rudolph, Michelle; Crunelli, Vincenzo

2007-07-01

The slow (<1 Hz) oscillation, with its alternating 'up' and 'down' states in individual neurons, is a defining feature of the electroencephalogram (EEG) during slow-wave sleep (SWS). Although this oscillation is well preserved across mammalian species, its physiological role is unclear. Electrophysiological and computational evidence from the cortex and thalamus now indicates that slow-oscillation 'up' states and the 'activated' state of wakefulness are remarkably similar dynamic entities. This is consistent with behavioural experiments suggesting that slow-oscillation 'up' states provide a context for the replay, and possible consolidation, of previous experience. In this scenario, the T-type Ca(2+) channel-dependent bursts of action potentials that initiate each 'up' state in thalamocortical (TC) neurons might function as triggers for synaptic and cellular plasticity in corticothalamic networks. This review is part of the INMED/TINS special issue Physiogenic and pathogenic oscillations: the beauty and the beast, based on presentations at the annual INMED/TINS symposium (http://inmednet.com).

Valley dynamics of intravalley and intervalley multiexcitonic states in monolayer WS2

NASA Astrophysics Data System (ADS)

Fu, Jiyong; Bezerra, Andre; Qu, Fanyao

2018-03-01

We present a comprehensive model comprising of a complete set of rate equations, which account for charge transfer among multiexcitonic channels including excitons, trions, and biexcitons, to investigate valley (locked with spin) dynamics in monolayer WS2. The steady-state photoluminescence (PL) spectra, underlying the laser power dependence of excitonic populations, are also determined. Our computed PL for all excitonic states agrees with the experimental data of Paradisanos et al. [Appl. Phys. Lett. 110, 193102 (2017), 10.1063/1.4983285]. We find that the relative weight of PL, stemmed from different excitonic channels, strongly depends on the laser power even under dynamical conditions. Remarkably, the biexciton channel, having the weakest PL intensity at low laser powers, tends to prevail in PL over other excitonic states as the power strengthens. In addition, by accounting for intervalley scatterings, which enable transfer of excitonic states from one valley to the other, we determine the valley polarization, which strongly depends on intervalley scatterings and the exciton generation rates in the two valleys. On the other hand, the valley polarization for all excitonic channels is found almost independent of the laser power, consistent with experimental measurements as well. Finally, the valley dynamics involving both intra- and intervalley trions is discussed. Our model and numerical outcome should be beneficial to experiments especially featuring the interplay of multiexcitonic channels in, e.g., elucidating experimental data, estimating central excitonic quantities including recombination times and transition rates, and in widening possible new experimental scopes.

Modeling the Nonlinear, Strain Rate Dependent Deformation of Woven Ceramic Matrix Composites With Hydrostatic Stress Effects Included

NASA Technical Reports Server (NTRS)

Goldberg, Robert K.; Carney, Kelly S.

2004-01-01

An analysis method based on a deformation (as opposed to damage) approach has been developed to model the strain rate dependent, nonlinear deformation of woven ceramic matrix composites with a plain weave fiber architecture. In the developed model, the differences in the tension and compression response have also been considered. State variable based viscoplastic equations originally developed for metals have been modified to analyze the ceramic matrix composites. To account for the tension/compression asymmetry in the material, the effective stress and effective inelastic strain definitions have been modified. The equations have also been modified to account for the fact that in an orthotropic composite the in-plane shear stiffness is independent of the stiffness in the normal directions. The developed equations have been implemented into a commercially available transient dynamic finite element code, LS-DYNA, through the use of user defined subroutines (UMATs). The tensile, compressive, and shear deformation of a representative plain weave woven ceramic matrix composite are computed and compared to experimental results. The computed values correlate well to the experimental data, demonstrating the ability of the model to accurately compute the deformation response of woven ceramic matrix composites.

Universal Topological Quantum Computation from a Superconductor-Abelian Quantum Hall Heterostructure

NASA Astrophysics Data System (ADS)

Mong, Roger S. K.; Clarke, David J.; Alicea, Jason; Lindner, Netanel H.; Fendley, Paul; Nayak, Chetan; Oreg, Yuval; Stern, Ady; Berg, Erez; Shtengel, Kirill; Fisher, Matthew P. A.

2014-01-01

Non-Abelian anyons promise to reveal spectacular features of quantum mechanics that could ultimately provide the foundation for a decoherence-free quantum computer. A key breakthrough in the pursuit of these exotic particles originated from Read and Green's observation that the Moore-Read quantum Hall state and a (relatively simple) two-dimensional p+ip superconductor both support so-called Ising non-Abelian anyons. Here, we establish a similar correspondence between the Z3 Read-Rezayi quantum Hall state and a novel two-dimensional superconductor in which charge-2e Cooper pairs are built from fractionalized quasiparticles. In particular, both phases harbor Fibonacci anyons that—unlike Ising anyons—allow for universal topological quantum computation solely through braiding. Using a variant of Teo and Kane's construction of non-Abelian phases from weakly coupled chains, we provide a blueprint for such a superconductor using Abelian quantum Hall states interlaced with an array of superconducting islands. Fibonacci anyons appear as neutral deconfined particles that lead to a twofold ground-state degeneracy on a torus. In contrast to a p+ip superconductor, vortices do not yield additional particle types, yet depending on nonuniversal energetics can serve as a trap for Fibonacci anyons. These results imply that one can, in principle, combine well-understood and widely available phases of matter to realize non-Abelian anyons with universal braid statistics. Numerous future directions are discussed, including speculations on alternative realizations with fewer experimental requirements.

Reinforcement Learning and Episodic Memory in Humans and Animals: An Integrative Framework.

PubMed

Gershman, Samuel J; Daw, Nathaniel D

2017-01-03

We review the psychology and neuroscience of reinforcement learning (RL), which has experienced significant progress in the past two decades, enabled by the comprehensive experimental study of simple learning and decision-making tasks. However, one challenge in the study of RL is computational: The simplicity of these tasks ignores important aspects of reinforcement learning in the real world: (a) State spaces are high-dimensional, continuous, and partially observable; this implies that (b) data are relatively sparse and, indeed, precisely the same situation may never be encountered twice; furthermore, (c) rewards depend on the long-term consequences of actions in ways that violate the classical assumptions that make RL tractable. A seemingly distinct challenge is that, cognitively, theories of RL have largely involved procedural and semantic memory, the way in which knowledge about action values or world models extracted gradually from many experiences can drive choice. This focus on semantic memory leaves out many aspects of memory, such as episodic memory, related to the traces of individual events. We suggest that these two challenges are related. The computational challenge can be dealt with, in part, by endowing RL systems with episodic memory, allowing them to (a) efficiently approximate value functions over complex state spaces, (b) learn with very little data, and (c) bridge long-term dependencies between actions and rewards. We review the computational theory underlying this proposal and the empirical evidence to support it. Our proposal suggests that the ubiquitous and diverse roles of memory in RL may function as part of an integrated learning system.

LSENS, a general chemical kinetics and sensitivity analysis code for homogeneous gas-phase reactions. 2: Code description and usage

NASA Technical Reports Server (NTRS)

Radhakrishnan, Krishnan; Bittker, David A.

1994-01-01

LSENS, the Lewis General Chemical Kinetics Analysis Code, has been developed for solving complex, homogeneous, gas-phase chemical kinetics problems and contains sensitivity analysis for a variety of problems, including nonisothermal situations. This report is part 2 of a series of three reference publications that describe LSENS, provide a detailed guide to its usage, and present many example problems. Part 2 describes the code, how to modify it, and its usage, including preparation of the problem data file required to execute LSENS. Code usage is illustrated by several example problems, which further explain preparation of the problem data file and show how to obtain desired accuracy in the computed results. LSENS is a flexible, convenient, accurate, and efficient solver for chemical reaction problems such as static system; steady, one-dimensional, inviscid flow; reaction behind incident shock wave, including boundary layer correction; and perfectly stirred (highly backmixed) reactor. In addition, the chemical equilibrium state can be computed for the following assigned states: temperature and pressure, enthalpy and pressure, temperature and volume, and internal energy and volume. For static problems the code computes the sensitivity coefficients of the dependent variables and their temporal derivatives with respect to the initial values of the dependent variables and/or the three rate coefficient parameters of the chemical reactions. Part 1 (NASA RP-1328) derives the governing equations describes the numerical solution procedures for the types of problems that can be solved by lSENS. Part 3 (NASA RP-1330) explains the kinetics and kinetics-plus-sensitivity-analysis problems supplied with LSENS and presents sample results.

Computational and experimental study of laminar flames

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

Smooke, Mitchell

During the past three years, our research has centered on an investigation of the effects of complex chemistry and detailed transport on the structure and extinction of hydrocarbon flames in coflowing axisymmetric configurations. We have pursued both computational and experimental aspects of the research in parallel on both steady-state and time-dependent systems. The computational work has focused on the application of accurate and efficient numerical methods for the solution of the steady-state and time-dependent boundary value problems describing the various reacting systems. Detailed experimental measurements were performed on axisymmetric coflow flames using two-dimensional imaging techniques. Previously, spontaneous Raman scattering, chemiluminescence,more » and laser-induced fluorescence were used to measure the temperature, major and minor species profiles. Particle image velocimetry (PIV) has been used to investigate velocity distributions and for calibration of time-varying flames. Laser-induced incandescence (LII) with an extinction calibration was used to determine soot volume fractions, while soot surface temperatures were measured with three-color optical pyrometry using a color digital camera. A blackbody calibration of the camera allows for determination of soot volume fraction as well, which can be compared with the LII measurements. More recently, we have concentrated on a detailed characterization of soot using a variety of techniques including time-resolved LII (TiRe-LII) for soot primary particles sizes, multi-angle light scattering (MALS) for soot radius of gyration, and spectrally-resolved line of sight attenuation (spec-LOSA). Combining the information from all of these soot measurements can be used to determine the soot optical properties, which are observed to vary significantly depending on spatial location and fuel dilution. Our goal has been to obtain a more fundamental understanding of the important fluid dynamic and chemical interactions in these flames so that this information can be used effectively in combustion modeling.« less

Spin-dependent analysis of two-dimensional electron liquids

NASA Astrophysics Data System (ADS)

Bulutay, C.; Tanatar, B.

2002-05-01

Two-dimensional electron liquid (2D EL) at full Fermi degeneracy is revisited, giving special attention to the spin-polarization effects. First, we extend the recently proposed classical-map hypernetted-chain (CHNC) technique to the 2D EL, while preserving the simplicity of the original proposal. An efficient implementation of CHNC is given utilizing Lado's quadrature expressions for the isotropic Fourier transforms. Our results indicate that the paramagnetic phase stays to be the ground state until the Wigner crystallization density, even though the energy separation with the ferromagnetic and other partially polarized states become minute. We analyze compressibility and spin stiffness variations with respect to density and spin polarization, the latter being overlooked until now. Spin-dependent static structure factor and pair-distribution functions are computed; agreement with the available quantum Monte Carlo data persists even in the strong-coupling regime of the 2D EL.

The Role of Super-Atom Molecular Orbitals in Doped Fullerenes in a Femtosecond Intense Laser Field

DOE PAGES

Xiong, Hui; Mignolet, Benoit; Fang, Li; ...

2017-03-09

The interaction of gas phase endohedral fullerene Ho3N@C80 with intense (0.1–5 × 10 14 W/cm 2), short (30 fs), 800 nm laser pulses was investigated. The power law dependence of Ho 3N@C 80 q+, q = 1–2, was found to be different from that of C 60. Time-dependent density functional theory computations revealed different light-induced ionization mechanisms. Unlike in C 60, in doped fullerenes, the breaking of the cage spherical symmetry makes super atomic molecular orbital (SAMO) states optically active. Theoretical calculations suggest that the fast ionization of the SAMO states in Ho 3N@C 80 is responsible for the nmore » = 3 power law for singly charged parent molecules at intensities lower than 1.2 × 10 14 W/cm 2.« less

Comparison of holographic and field theoretic complexities for time dependent thermofield double states

NASA Astrophysics Data System (ADS)

Yang, Run-Qiu; Niu, Chao; Zhang, Cheng-Yong; Kim, Keun-Young

2018-02-01

We compute the time-dependent complexity of the thermofield double states by four different proposals: two holographic proposals based on the "complexity-action" (CA) conjecture and "complexity-volume" (CV) conjecture, and two quantum field theoretic proposals based on the Fubini-Study metric (FS) and Finsler geometry (FG). We find that four different proposals yield both similarities and differences, which will be useful to deepen our understanding on the complexity and sharpen its definition. In particular, at early time the complexity linearly increase in the CV and FG proposals, linearly decreases in the FS proposal, and does not change in the CA proposal. In the late time limit, the CA, CV and FG proposals all show that the growth rate is 2 E/(πℏ) saturating the Lloyd's bound, while the FS proposal shows the growth rate is zero. It seems that the holographic CV conjecture and the field theoretic FG method are more correlated.

Time-dependent Cooling in Photoionized Plasma

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

Gnat, Orly, E-mail: orlyg@phys.huji.ac.il

I explore the thermal evolution and ionization states in gas cooling from an initially hot state in the presence of external photoionizing radiation. I compute the equilibrium and nonequilibrium cooling efficiencies, heating rates, and ion fractions for low-density gas cooling while exposed to the ionizing metagalactic background radiation at various redshifts ( z = 0 − 3), for a range of temperatures (10{sup 8}–10{sup 4} K), densities (10{sup −7}–10{sup 3} cm{sup −3}), and metallicities (10{sup −3}–2 times solar). The results indicate the existence of a threshold ionization parameter, above which the cooling efficiencies are very close to those in photoionization equilibriummore » (so that departures from equilibrium may be neglected), and below which the cooling efficiencies resemble those in collisional time-dependent gas cooling with no external radiation (and are thus independent of density).« less

Isoscalar π π Scattering and the σ Meson Resonance from QCD

DOE PAGES

Briceño, Raul A.; Dudek, Jozef J.; Edwards, Robert G.; ...

2017-01-09

Here, we present for the first time a determination of the energy dependence of the isoscalar ππ elastic scattering phase-shift within a first-principles numerical lattice approach to QCD. We also compute the hadronic correlation functions including all required quark propagation diagrams. From these the discrete spectrum of states in the finite volume defined by the lattice boundary is extracted. From the volume dependence of the spectrum we obtain the S-wave phase-shift up to the Kmore » $$\\bar{K}$$ threshold. Calculations are performed at two values of the u, d quark mass corresponding to m π = 236, 391 MeV and the resulting amplitudes are described in terms of a σ meson which evolves from a bound-state below ππ threshold at the heavier quark mass, to a broad resonance at the lighter quark mass.« less

Local bifurcations in differential equations with state-dependent delay.

PubMed

Sieber, Jan

2017-11-01

A common task when analysing dynamical systems is the determination of normal forms near local bifurcations of equilibria. As most of these normal forms have been classified and analysed, finding which particular class of normal form one encounters in a numerical bifurcation study guides follow-up computations. This paper builds on normal form algorithms for equilibria of delay differential equations with constant delay that were developed and implemented in DDE-Biftool recently. We show how one can extend these methods to delay-differential equations with state-dependent delay (sd-DDEs). Since higher degrees of regularity of local center manifolds are still open for sd-DDEs, we give an independent (still only partial) argument which phenomena from the truncated normal must persist in the full sd-DDE. In particular, we show that all invariant manifolds with a sufficient degree of normal hyperbolicity predicted by the normal form exist also in the full sd-DDE.

Theoretical description of the mixed-field orientation of asymmetric-top molecules: A time-dependent study

NASA Astrophysics Data System (ADS)

Omiste, Juan J.; González-Férez, Rosario

2016-12-01

We present a theoretical study of the mixed-field-orientation of asymmetric-top molecules in tilted static electric field and nonresonant linearly polarized laser pulse by solving the time-dependent Schrödinger equation. Within this framework, we compute the mixed-field orientation of a state-selected molecular beam of benzonitrile (C7H5N ) and compare with the experimental observations [J. L. Hansen et al., Phys. Rev. A 83, 023406 (2011), 10.1103/PhysRevA.83.023406] and with our previous time-independent descriptions [J. J. Omiste et al., Phys. Chem. Chem. Phys. 13, 18815 (2011), 10.1039/c1cp21195a]. For an excited rotational state, we investigate the field-dressed dynamics for several field configurations as those used in the mixed-field experiments. The nonadiabatic phenomena and their consequences on the rotational dynamics are analyzed in detail.

Nonlinear calculations of the time evolution of black hole accretion disks

NASA Technical Reports Server (NTRS)

Luo, C.

1994-01-01

Based on previous works on black hole accretion disks, I continue to explore the disk dynamics using the finite difference method to solve the highly nonlinear problem of time-dependent alpha disk equations. Here a radially zoned model is used to develop a computational scheme in order to accommodate functional dependence of the viscosity parameter alpha on the disk scale height and/or surface density. This work is based on the author's previous work on the steady disk structure and the linear analysis of disk dynamics to try to apply to x-ray emissions from black candidates (i.e., multiple-state spectra, instabilities, QPO's, etc.).

Efficient and accurate modeling of electron photoemission in nanostructures with TDDFT

NASA Astrophysics Data System (ADS)

Wopperer, Philipp; De Giovannini, Umberto; Rubio, Angel

2017-03-01

We derive and extend the time-dependent surface-flux method introduced in [L. Tao, A. Scrinzi, New J. Phys. 14, 013021 (2012)] within a time-dependent density-functional theory (TDDFT) formalism and use it to calculate photoelectron spectra and angular distributions of atoms and molecules when excited by laser pulses. We present other, existing computational TDDFT methods that are suitable for the calculation of electron emission in compact spatial regions, and compare their results. We illustrate the performance of the new method by simulating strong-field ionization of C60 fullerene and discuss final state effects in the orbital reconstruction of planar organic molecules.

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.

Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory

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

Bao, Junwei Lucas; Zheng, Jingjing; Truhlar, Donald G.

Here, pressure-dependent reactions are ubiquitous in combustion and atmospheric chemistry. We employ a new calibration procedure for quantum Rice–Ramsperger–Kassel (QRRK) unimolecular rate theory within a chemical activation mechanism to calculate the pressure-falloff effect of a radical association with an aromatic ring. The new theoretical framework is applied to the reaction of H with toluene, which is a prototypical reaction in the combustion chemistry of aromatic hydrocarbons present in most fuels. Both the hydrogen abstraction reactions and the hydrogen addition reactions are calculated. Our system-specific (SS) QRRK approach is adjusted with SS parameters to agree with multistructural canonical variational transition statemore » theory with multidimensional tunneling (MS-CVT/SCT) at the high-pressure limit. The new method avoids the need for the usual empirical estimations of the QRRK parameters, and it eliminates the need for variational transition state theory calculations as a function of energy, although in this first application we do validate the falloff curves by comparing SS-QRRK results without tunneling to multistructural microcanonical variational transition state theory (MS-μVT) rate constants without tunneling. At low temperatures, the two approaches agree well with each other, but at high temperatures, SS-QRRK tends to overestimate falloff slightly. We also show that the variational effect is important in computing the energy-resolved rate constants. Multiple-structure anharmonicity, torsional–potential anharmonicity, and high-frequency-mode vibrational anharmonicity are all included in the rate computations, and torsional anharmonicity effects on the density of states are investigated. Branching fractions, which are both temperature- and pressure-dependent (and for which only limited data is available from experiment), are predicted as a function of pressure.« less

Computational simulation of the effects of oxygen on the electronic states of hydrogenated 3C-porous SiC

PubMed Central

2012-01-01

A computational study of the dependence of the electronic band structure and density of states on the chemical surface passivation of cubic porous silicon carbide (pSiC) was performed using ab initio density functional theory and the supercell method. The effects of the porosity and the surface chemistry composition on the energetic stability of pSiC were also investigated. The porous structures were modeled by removing atoms in the [001] direction to produce two different surface chemistries: one fully composed of silicon atoms and one composed of only carbon atoms. The changes in the electronic states of the porous structures as a function of the oxygen (O) content at the surface were studied. Specifically, the oxygen content was increased by replacing pairs of hydrogen (H) atoms on the pore surface with O atoms attached to the surface via either a double bond (X = O) or a bridge bond (X-O-X, X = Si or C). The calculations show that for the fully H-passivated surfaces, the forbidden energy band is larger for the C-rich phase than for the Si-rich phase. For the partially oxygenated Si-rich surfaces, the band gap behavior depends on the O bond type. The energy gap increases as the number of O atoms increases in the supercell if the O atoms are bridge-bonded, whereas the band gap energy does not exhibit a clear trend if O is double-bonded to the surface. In all cases, the gradual oxygenation decreases the band gap of the C-rich surface due to the presence of trap-like states. PMID:22913486

Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory

DOE PAGES

Bao, Junwei Lucas; Zheng, Jingjing; Truhlar, Donald G.

2016-02-03

Here, pressure-dependent reactions are ubiquitous in combustion and atmospheric chemistry. We employ a new calibration procedure for quantum Rice–Ramsperger–Kassel (QRRK) unimolecular rate theory within a chemical activation mechanism to calculate the pressure-falloff effect of a radical association with an aromatic ring. The new theoretical framework is applied to the reaction of H with toluene, which is a prototypical reaction in the combustion chemistry of aromatic hydrocarbons present in most fuels. Both the hydrogen abstraction reactions and the hydrogen addition reactions are calculated. Our system-specific (SS) QRRK approach is adjusted with SS parameters to agree with multistructural canonical variational transition statemore » theory with multidimensional tunneling (MS-CVT/SCT) at the high-pressure limit. The new method avoids the need for the usual empirical estimations of the QRRK parameters, and it eliminates the need for variational transition state theory calculations as a function of energy, although in this first application we do validate the falloff curves by comparing SS-QRRK results without tunneling to multistructural microcanonical variational transition state theory (MS-μVT) rate constants without tunneling. At low temperatures, the two approaches agree well with each other, but at high temperatures, SS-QRRK tends to overestimate falloff slightly. We also show that the variational effect is important in computing the energy-resolved rate constants. Multiple-structure anharmonicity, torsional–potential anharmonicity, and high-frequency-mode vibrational anharmonicity are all included in the rate computations, and torsional anharmonicity effects on the density of states are investigated. Branching fractions, which are both temperature- and pressure-dependent (and for which only limited data is available from experiment), are predicted as a function of pressure.« less

Rubbery computing

NASA Astrophysics Data System (ADS)

Wilson, Katherine E.; Henke, E.-F. Markus; Slipher, Geoffrey A.; Anderson, Iain A.

2017-04-01

Electromechanically coupled dielectric elastomer actuators (DEAs) and dielectric elastomer switches (DESs) may form digital logic circuitry made entirely of soft and flexible materials. The expansion in planar area of a DEA exerts force across a DES, which is a soft electrode with strain-dependent resistivity. When compressed, the DES drops steeply in resistance and changes state from non-conducting to conducting. Logic operators may be achieved with different arrangements of interacting DE actuators and switches. We demonstrate combinatorial logic elements, including the fundamental Boolean logic gates, as well as sequential logic elements, including latches and flip-flops. With both data storage and signal processing abilities, the necessary calculating components of a soft computer are available. A noteworthy advantage of a soft computer with mechanosensitive DESs is the potential for responding to environmental strains while locally processing information and generating a reaction, like a muscle reflex.

Temperature dependence of the hydrated electron's excited-state relaxation. I. Simulation predictions of resonance Raman and pump-probe transient absorption spectra of cavity and non-cavity models

NASA Astrophysics Data System (ADS)

Zho, Chen-Chen; Farr, Erik P.; Glover, William J.; Schwartz, Benjamin J.

2017-08-01

We use one-electron non-adiabatic mixed quantum/classical simulations to explore the temperature dependence of both the ground-state structure and the excited-state relaxation dynamics of the hydrated electron. We compare the results for both the traditional cavity picture and a more recent non-cavity model of the hydrated electron and make definite predictions for distinguishing between the different possible structural models in future experiments. We find that the traditional cavity model shows no temperature-dependent change in structure at constant density, leading to a predicted resonance Raman spectrum that is essentially temperature-independent. In contrast, the non-cavity model predicts a blue-shift in the hydrated electron's resonance Raman O-H stretch with increasing temperature. The lack of a temperature-dependent ground-state structural change of the cavity model also leads to a prediction of little change with temperature of both the excited-state lifetime and hot ground-state cooling time of the hydrated electron following photoexcitation. This is in sharp contrast to the predictions of the non-cavity model, where both the excited-state lifetime and hot ground-state cooling time are expected to decrease significantly with increasing temperature. These simulation-based predictions should be directly testable by the results of future time-resolved photoelectron spectroscopy experiments. Finally, the temperature-dependent differences in predicted excited-state lifetime and hot ground-state cooling time of the two models also lead to different predicted pump-probe transient absorption spectroscopy of the hydrated electron as a function of temperature. We perform such experiments and describe them in Paper II [E. P. Farr et al., J. Chem. Phys. 147, 074504 (2017)], and find changes in the excited-state lifetime and hot ground-state cooling time with temperature that match well with the predictions of the non-cavity model. In particular, the experiments reveal stimulated emission from the excited state with an amplitude and lifetime that decreases with increasing temperature, a result in contrast to the lack of stimulated emission predicted by the cavity model but in good agreement with the non-cavity model. Overall, until ab initio calculations describing the non-adiabatic excited-state dynamics of an excess electron with hundreds of water molecules at a variety of temperatures become computationally feasible, the simulations presented here provide a definitive route for connecting the predictions of cavity and non-cavity models of the hydrated electron with future experiments.

Two-qubit quantum cloning machine and quantum correlation broadcasting

NASA Astrophysics Data System (ADS)

Kheirollahi, Azam; Mohammadi, Hamidreza; Akhtarshenas, Seyed Javad

2016-11-01

Due to the axioms of quantum mechanics, perfect cloning of an unknown quantum state is impossible. But since imperfect cloning is still possible, a question arises: "Is there an optimal quantum cloning machine?" Buzek and Hillery answered this question and constructed their famous B-H quantum cloning machine. The B-H machine clones the state of an arbitrary single qubit in an optimal manner and hence it is universal. Generalizing this machine for a two-qubit system is straightforward, but during this procedure, except for product states, this machine loses its universality and becomes a state-dependent cloning machine. In this paper, we propose some classes of optimal universal local quantum state cloners for a particular class of two-qubit systems, more precisely, for a class of states with known Schmidt basis. We then extend our machine to the case that the Schmidt basis of the input state is deviated from the local computational basis of the machine. We show that more local quantum coherence existing in the input state corresponds to less fidelity between the input and output states. Also we present two classes of a state-dependent local quantum copying machine. Furthermore, we investigate local broadcasting of two aspects of quantum correlations, i.e., quantum entanglement and quantum discord, defined, respectively, within the entanglement-separability paradigm and from an information-theoretic perspective. The results show that although quantum correlation is, in general, very fragile during the broadcasting procedure, quantum discord is broadcasted more robustly than quantum entanglement.

Non-unitary probabilistic quantum computing circuit and method

NASA Technical Reports Server (NTRS)

Williams, Colin P. (Inventor); Gingrich, Robert M. (Inventor)

2009-01-01

A quantum circuit performing quantum computation in a quantum computer. A chosen transformation of an initial n-qubit state is probabilistically obtained. The circuit comprises a unitary quantum operator obtained from a non-unitary quantum operator, operating on an n-qubit state and an ancilla state. When operation on the ancilla state provides a success condition, computation is stopped. When operation on the ancilla state provides a failure condition, computation is performed again on the ancilla state and the n-qubit state obtained in the previous computation, until a success condition is obtained.

The open XXX spin chain in the SoV framework: scalar product of separate states

NASA Astrophysics Data System (ADS)

Kitanine, N.; Maillet, J. M.; Niccoli, G.; Terras, V.

2017-06-01

We consider the XXX open spin-1/2 chain with the most general non-diagonal boundary terms, that we solve by means of the quantum separation of variables (SoV) approach. We compute the scalar products of separate states, a class of states which notably contains all the eigenstates of the model. As usual for models solved by SoV, these scalar products can be expressed as some determinants with a non-trivial dependance in terms of the inhomogeneity parameters that have to be introduced for the method to be applicable. We show that these determinants can be transformed into alternative ones in which the homogeneous limit can easily be taken. These new representations can be considered as generalizations of the well-known determinant representation for the scalar products of the Bethe states of the periodic chain. In the particular case where a constraint is applied on the boundary parameters, such that the transfer matrix spectrum and eigenstates can be characterized in terms of polynomial solutions of a usual T-Q equation, the scalar product that we compute here corresponds to the scalar product between two off-shell Bethe-type states. If in addition one of the states is an eigenstate, the determinant representation can be simplified, hence leading in this boundary case to direct analogues of algebraic Bethe ansatz determinant representations of the scalar products for the periodic chain.

Rotationally inelastic collisions of H2+ ions with He buffer gas: Computing cross sections and rates

NASA Astrophysics Data System (ADS)

Hernández Vera, Mario; Gianturco, F. A.; Wester, R.; da Silva, H.; Dulieu, O.; Schiller, S.

2017-03-01

We present quantum calculations for the inelastic collisions between H2+ molecules, in rotationally excited internal states, and He atoms. This work is motivated by the possibility of experiments in which the molecular ions are stored and translationally cooled in an ion trap and a He buffer gas is added for deactivation of the internal rotational population, in particular at low (cryogenic) translational temperatures. We carry out an accurate representation of the forces at play from an ab initio description of the relevant potential energy surface, with the molecular ion in its ground vibrational state, and obtain the cross sections for state-changing rotationally inelastic collisions by solving the coupled channel quantum scattering equations. The presence of hyperfine and fine structure effects in both ortho- and para-H2+ molecules is investigated and compared to the results where such a contribution is disregarded. An analysis of possible propensity rules that may predict the relative probabilities of inelastic events involving rotational state-changing is also carried out, together with the corresponding elastic cross sections from several initial rotational states. Temperature-dependent rotationally inelastic rates are then computed and discussed in terms of relative state-changing collisional efficiency under trap conditions. The results provide the essential input data for modeling different aspects of the experimental setups which can finally produce internally cold molecular ions interacting with a buffer gas.

Time-dependent spectral renormalization method

NASA Astrophysics Data System (ADS)

Cole, Justin T.; Musslimani, Ziad H.

2017-11-01

The spectral renormalization method was introduced by Ablowitz and Musslimani (2005) as an effective way to numerically compute (time-independent) bound states for certain nonlinear boundary value problems. In this paper, we extend those ideas to the time domain and introduce a time-dependent spectral renormalization method as a numerical means to simulate linear and nonlinear evolution equations. The essence of the method is to convert the underlying evolution equation from its partial or ordinary differential form (using Duhamel's principle) into an integral equation. The solution sought is then viewed as a fixed point in both space and time. The resulting integral equation is then numerically solved using a simple renormalized fixed-point iteration method. Convergence is achieved by introducing a time-dependent renormalization factor which is numerically computed from the physical properties of the governing evolution equation. The proposed method has the ability to incorporate physics into the simulations in the form of conservation laws or dissipation rates. This novel scheme is implemented on benchmark evolution equations: the classical nonlinear Schrödinger (NLS), integrable PT symmetric nonlocal NLS and the viscous Burgers' equations, each of which being a prototypical example of a conservative and dissipative dynamical system. Numerical implementation and algorithm performance are also discussed.

dc Resistivity of Quantum Critical, Charge Density Wave States from Gauge-Gravity Duality

NASA Astrophysics Data System (ADS)

Amoretti, Andrea; Areán, Daniel; Goutéraux, Blaise; Musso, Daniele

2018-04-01

In contrast to metals with weak disorder, the resistivity of weakly pinned charge density waves (CDWs) is not controlled by irrelevant processes relaxing momentum. Instead, the leading contribution is governed by incoherent, diffusive processes which do not drag momentum and can be evaluated in the clean limit. We compute analytically the dc resistivity for a family of holographic charge density wave quantum critical phases and discuss its temperature scaling. Depending on the critical exponents, the ground state can be conducting or insulating. We connect our results to dc electrical transport in underdoped cuprate high Tc superconductors. We conclude by speculating on the possible relevance of unstable, semilocally critical CDW states to the strange metallic region.

dc Resistivity of Quantum Critical, Charge Density Wave States from Gauge-Gravity Duality.

PubMed

Amoretti, Andrea; Areán, Daniel; Goutéraux, Blaise; Musso, Daniele

2018-04-27

In contrast to metals with weak disorder, the resistivity of weakly pinned charge density waves (CDWs) is not controlled by irrelevant processes relaxing momentum. Instead, the leading contribution is governed by incoherent, diffusive processes which do not drag momentum and can be evaluated in the clean limit. We compute analytically the dc resistivity for a family of holographic charge density wave quantum critical phases and discuss its temperature scaling. Depending on the critical exponents, the ground state can be conducting or insulating. We connect our results to dc electrical transport in underdoped cuprate high T_{c} superconductors. We conclude by speculating on the possible relevance of unstable, semilocally critical CDW states to the strange metallic region.

How old is this bird? The age distribution under some phase sampling schemes.

PubMed

Hautphenne, Sophie; Massaro, Melanie; Taylor, Peter

2017-12-01

In this paper, we use a finite-state continuous-time Markov chain with one absorbing state to model an individual's lifetime. Under this model, the time of death follows a phase-type distribution, and the transient states of the Markov chain are known as phases. We then attempt to provide an answer to the simple question "What is the conditional age distribution of the individual, given its current phase"? We show that the answer depends on how we interpret the question, and in particular, on the phase observation scheme under consideration. We then apply our results to the computation of the age pyramid for the endangered Chatham Island black robin Petroica traversi during the monitoring period 2007-2014.

Random Sampling with Interspike-Intervals of the Exponential Integrate and Fire Neuron: A Computational Interpretation of UP-States.

PubMed

Steimer, Andreas; Schindler, Kaspar

2015-01-01

Oscillations between high and low values of the membrane potential (UP and DOWN states respectively) are an ubiquitous feature of cortical neurons during slow wave sleep and anesthesia. Nevertheless, a surprisingly small number of quantitative studies have been conducted only that deal with this phenomenon's implications for computation. Here we present a novel theory that explains on a detailed mathematical level the computational benefits of UP states. The theory is based on random sampling by means of interspike intervals (ISIs) of the exponential integrate and fire (EIF) model neuron, such that each spike is considered a sample, whose analog value corresponds to the spike's preceding ISI. As we show, the EIF's exponential sodium current, that kicks in when balancing a noisy membrane potential around values close to the firing threshold, leads to a particularly simple, approximative relationship between the neuron's ISI distribution and input current. Approximation quality depends on the frequency spectrum of the current and is improved upon increasing the voltage baseline towards threshold. Thus, the conceptually simpler leaky integrate and fire neuron that is missing such an additional current boost performs consistently worse than the EIF and does not improve when voltage baseline is increased. For the EIF in contrast, the presented mechanism is particularly effective in the high-conductance regime, which is a hallmark feature of UP-states. Our theoretical results are confirmed by accompanying simulations, which were conducted for input currents of varying spectral composition. Moreover, we provide analytical estimations of the range of ISI distributions the EIF neuron can sample from at a given approximation level. Such samples may be considered by any algorithmic procedure that is based on random sampling, such as Markov Chain Monte Carlo or message-passing methods. Finally, we explain how spike-based random sampling relates to existing computational theories about UP states during slow wave sleep and present possible extensions of the model in the context of spike-frequency adaptation.

The graphical brain: Belief propagation and active inference

PubMed Central

Friston, Karl J.; Parr, Thomas; de Vries, Bert

2018-01-01

This paper considers functional integration in the brain from a computational perspective. We ask what sort of neuronal message passing is mandated by active inference—and what implications this has for context-sensitive connectivity at microscopic and macroscopic levels. In particular, we formulate neuronal processing as belief propagation under deep generative models. Crucially, these models can entertain both discrete and continuous states, leading to distinct schemes for belief updating that play out on the same (neuronal) architecture. Technically, we use Forney (normal) factor graphs to elucidate the requisite message passing in terms of its form and scheduling. To accommodate mixed generative models (of discrete and continuous states), one also has to consider link nodes or factors that enable discrete and continuous representations to talk to each other. When mapping the implicit computational architecture onto neuronal connectivity, several interesting features emerge. For example, Bayesian model averaging and comparison, which link discrete and continuous states, may be implemented in thalamocortical loops. These and other considerations speak to a computational connectome that is inherently state dependent and self-organizing in ways that yield to a principled (variational) account. We conclude with simulations of reading that illustrate the implicit neuronal message passing, with a special focus on how discrete (semantic) representations inform, and are informed by, continuous (visual) sampling of the sensorium. Author Summary This paper considers functional integration in the brain from a computational perspective. We ask what sort of neuronal message passing is mandated by active inference—and what implications this has for context-sensitive connectivity at microscopic and macroscopic levels. In particular, we formulate neuronal processing as belief propagation under deep generative models that can entertain both discrete and continuous states. This leads to distinct schemes for belief updating that play out on the same (neuronal) architecture. Technically, we use Forney (normal) factor graphs to characterize the requisite message passing, and link this formal characterization to canonical microcircuits and extrinsic connectivity in the brain. PMID:29417960

Potential energy and dipole moment surfaces of the triplet states of the O2(X3Σg-) - O2(X3Σg-,a1Δg,b1Σg+) complex

NASA Astrophysics Data System (ADS)

Karman, Tijs; van der Avoird, Ad; Groenenboom, Gerrit C.

2017-08-01

We compute four-dimensional diabatic potential energy surfaces and transition dipole moment surfaces of O2-O2, relevant for the theoretical description of collision-induced absorption in the forbidden X3Σg- → a1Δg and X3Σg- → b1Σg+ bands at 7883 cm-1 and 13 122 cm-1, respectively. We compute potentials at the multi-reference configuration interaction (MRCI) level and dipole surfaces at the MRCI and complete active space self-consistent field (CASSCF) levels of theory. Potentials and dipole surfaces are transformed to a diabatic basis using a recent multiple-property-based diabatization algorithm. We discuss the angular expansion of these surfaces, derive the symmetry constraints on the expansion coefficients, and present working equations for determining the expansion coefficients by numerical integration over the angles. We also present an interpolation scheme with exponential extrapolation to both short and large separations, which is used for representing the O2-O2 distance dependence of the angular expansion coefficients. For the triplet ground state of the complex, the potential energy surface is in reasonable agreement with previous calculations, whereas global excited state potentials are reported here for the first time. The transition dipole moment surfaces are strongly dependent on the level of theory at which they are calculated, as is also shown here by benchmark calculations at high symmetry geometries. Therefore, ab initio calculations of the collision-induced absorption spectra cannot become quantitatively predictive unless more accurate transition dipole surfaces can be computed. This is left as an open question for method development in electronic structure theory. The calculated potential energy and transition dipole moment surfaces are employed in quantum dynamical calculations of collision-induced absorption spectra reported in Paper II [T. Karman et al., J. Chem. Phys. 147, 084307 (2017)].

Potential energy and dipole moment surfaces of the triplet states of the O2(X3Σg-) - O2(X3Σg-,a1Δg,b1Σg+) complex.

PubMed

Karman, Tijs; van der Avoird, Ad; Groenenboom, Gerrit C

2017-08-28

We compute four-dimensional diabatic potential energy surfaces and transition dipole moment surfaces of O 2 -O 2 , relevant for the theoretical description of collision-induced absorption in the forbidden X 3 Σ g -  → a 1 Δ g and X 3 Σ g -  → b 1 Σ g + bands at 7883 cm -1 and 13 122 cm -1 , respectively. We compute potentials at the multi-reference configuration interaction (MRCI) level and dipole surfaces at the MRCI and complete active space self-consistent field (CASSCF) levels of theory. Potentials and dipole surfaces are transformed to a diabatic basis using a recent multiple-property-based diabatization algorithm. We discuss the angular expansion of these surfaces, derive the symmetry constraints on the expansion coefficients, and present working equations for determining the expansion coefficients by numerical integration over the angles. We also present an interpolation scheme with exponential extrapolation to both short and large separations, which is used for representing the O 2 -O 2 distance dependence of the angular expansion coefficients. For the triplet ground state of the complex, the potential energy surface is in reasonable agreement with previous calculations, whereas global excited state potentials are reported here for the first time. The transition dipole moment surfaces are strongly dependent on the level of theory at which they are calculated, as is also shown here by benchmark calculations at high symmetry geometries. Therefore, ab initio calculations of the collision-induced absorption spectra cannot become quantitatively predictive unless more accurate transition dipole surfaces can be computed. This is left as an open question for method development in electronic structure theory. The calculated potential energy and transition dipole moment surfaces are employed in quantum dynamical calculations of collision-induced absorption spectra reported in Paper II [T. Karman et al., J. Chem. Phys. 147, 084307 (2017)].

STEM Performance: Improving Policy to Enhance Outcomes for Students--and States. The Progress of Education Reform. Volume 12, Number 1

ERIC Educational Resources Information Center

Education Commission of the States (NJ3), 2011

2011-01-01

According to the Bureau of Labor Statistics (BLS), jobs in computer systems design and related services--a field dependent on high-level math and problem-solving skills--are projected to grow by 45% between 2008 and 2018. Further, more than one in four (26%) of all new jobs created in the U.S. economy during this time will be in the healthcare and…

Magnetization dynamics driven by spin-polarized current in nanomagnets

NASA Astrophysics Data System (ADS)

Carpentieri, M.; Torres, L.; Azzerboni, B.; Finocchio, G.; Consolo, G.; Lopez-Diaz, L.

2007-09-01

In this report, micromagnetic simulations of magnetization dynamics driven by spin-polarized currents (SPCs) on magnetic nanopillars of permalloy/Cu/permalloy with different rectangular cross-sections are presented. Complete dynamical stability diagrams from initial parallel and antiparallel states have been computed for 100 ns. The effects of a space-dependent polarization function together with the presence of magnetostatic coupling from the fixed layer and classical Ampere field have been taken into account.

Matching-pursuit/split-operator-Fourier-transform computations of thermal correlation functions.

PubMed

Chen, Xin; Wu, Yinghua; Batista, Victor S

2005-02-08

A rigorous and practical methodology for evaluating thermal-equilibrium density matrices, finite-temperature time-dependent expectation values, and time-correlation functions is described. The method involves an extension of the matching-pursuit/split-operator-Fourier-transform method to the solution of the Bloch equation via imaginary-time propagation of the density matrix and the evaluation of Heisenberg time-evolution operators through real-time propagation in dynamically adaptive coherent-state representations.

POPE: Partial Order Preserving Encoding

DTIC Science & Technology

2016-09-09

Alex X. Liu, Ann L. Wang, and Bezawada Bruhadeshwar. Fast range query processing with strong privacy protection for cloud computing . Proc. VLDB...States government. As such, the Government retains a nonexclusive, royalty-free right to publish or reproduce this article , or to allow others to do so...of these schemes the direc- tory in the persistent client storage depends on the full dataset. Thus 1We abuse notation and use OPE to refer to both

On the Feynman-Hellmann theorem in quantum field theory and the calculation of matrix elements

DOE PAGES

Bouchard, Chris; Chang, Chia Cheng; Kurth, Thorsten; ...

2017-07-12

In this paper, the Feynman-Hellmann theorem can be derived from the long Euclidean-time limit of correlation functions determined with functional derivatives of the partition function. Using this insight, we fully develop an improved method for computing matrix elements of external currents utilizing only two-point correlation functions. Our method applies to matrix elements of any external bilinear current, including nonzero momentum transfer, flavor-changing, and two or more current insertion matrix elements. The ability to identify and control all the systematic uncertainties in the analysis of the correlation functions stems from the unique time dependence of the ground-state matrix elements and the fact that all excited states and contact terms are Euclidean-time dependent. We demonstrate the utility of our method with a calculation of the nucleon axial charge using gradient-flowed domain-wall valence quarks on themore » $$N_f=2+1+1$$ MILC highly improved staggered quark ensemble with lattice spacing and pion mass of approximately 0.15 fm and 310 MeV respectively. We show full control over excited-state systematics with the new method and obtain a value of $$g_A = 1.213(26)$$ with a quark-mass-dependent renormalization coefficient.« less

TRUMP; transient and steady state temperature distribution. [IBM360,370; CDC7600; FORTRAN IV (95%) and BAL (5%) (IBM); FORTRAN IV (CDC)

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

Elrod, D.C.; Turner, W.D.

TRUMP solves a general nonlinear parabolic partial differential equation describing flow in various kinds of potential fields, such as fields of temperature, pressure, or electricity and magnetism; simultaneously, it will solve two additional equations representing, in thermal problems, heat production by decomposition of two reactants having rate constants with a general Arrhenius temperature dependence. Steady-state and transient flow in one, two, or three dimensions are considered in geometrical configurations having simple or complex shapes and structures. Problem parameters may vary with spatial position, time, or primary dependent variables--temperature, pressure, or field strength. Initial conditions may vary with spatial position, andmore » among the criteria that may be specified for ending a problem are upper and lower limits on the size of the primary dependent variable, upper limits on the problem time or on the number of time-steps or on the computer time, and attainment of steady state.IBM360,370;CDC7600; FORTRAN IV (95%) and BAL (5%) (IBM); FORTRAN IV (CDC); OS/360 (IBM360), OS/370 (IBM370), SCOPE 2.1.5 (CDC7600); As dimensioned, the program requires 400K bytes of storage on an IBM370 and 145,100 (octal) words on a CDC7600.« less

Variation of Time Domain Failure Probabilities of Jack-up with Wave Return Periods

NASA Astrophysics Data System (ADS)

Idris, Ahmad; Harahap, Indra S. H.; Ali, Montassir Osman Ahmed

2018-04-01

This study evaluated failure probabilities of jack up units on the framework of time dependent reliability analysis using uncertainty from different sea states representing different return period of the design wave. Surface elevation for each sea state was represented by Karhunen-Loeve expansion method using the eigenfunctions of prolate spheroidal wave functions in order to obtain the wave load. The stochastic wave load was propagated on a simplified jack up model developed in commercial software to obtain the structural response due to the wave loading. Analysis of the stochastic response to determine the failure probability in excessive deck displacement in the framework of time dependent reliability analysis was performed by developing Matlab codes in a personal computer. Results from the study indicated that the failure probability increases with increase in the severity of the sea state representing a longer return period. Although the results obtained are in agreement with the results of a study of similar jack up model using time independent method at higher values of maximum allowable deck displacement, it is in contrast at lower values of the criteria where the study reported that failure probability decreases with increase in the severity of the sea state.

Strain-induced Weyl and Dirac states and direct-indirect gap transitions in group-V materials

NASA Astrophysics Data System (ADS)

Moynihan, Glenn; Sanvito, Stefano; O'Regan, David D.

2017-12-01

We perform comprehensive density-functional theory calculations on strained two-dimensional phosphorus (P), arsenic (As) and antimony (Sb) in the monolayer, bilayer, and bulk α-phase, from which we compute the key mechanical and electronic properties of these materials. Specifically, we compute their electronic band structures, band gaps, and charge-carrier effective masses, and identify the qualitative electronic and structural transitions that may occur. Moreover, we compute the elastic properties such as the Young’s modulus Y; shear modulus G; bulk modulus B ; and Poisson ratio ν and present their isotropic averages of as well as their dependence on the in-plane orientation, for which the relevant expressions are derived. We predict strain-induced Dirac states in the monolayers of As and Sb and the bilayers of P, As, and Sb, as well as the possible existence of Weyl states in the bulk phases of P and As. These phases are predicted to support charge velocities up to 106 m {{\\text{s}}-1} and, in some highly anisotropic cases, permit one-dimensional ballistic conductivity in the puckered direction. We also predict numerous band gap transitions for moderate in-plane stresses. Our results contribute to the mounting evidence for the utility of these materials, made possible by their broad range in tuneable properties, and facilitate the directed exploration of their potential application in next-generation electronics.

The Role of Neuromodulators in Cortical Plasticity. A Computational Perspective

PubMed Central

Pedrosa, Victor; Clopath, Claudia

2017-01-01

Neuromodulators play a ubiquitous role across the brain in regulating plasticity. With recent advances in experimental techniques, it is possible to study the effects of diverse neuromodulatory states in specific brain regions. Neuromodulators are thought to impact plasticity predominantly through two mechanisms: the gating of plasticity and the upregulation of neuronal activity. However, the consequences of these mechanisms are poorly understood and there is a need for both experimental and theoretical exploration. Here we illustrate how neuromodulatory state affects cortical plasticity through these two mechanisms. First, we explore the ability of neuromodulators to gate plasticity by reshaping the learning window for spike-timing-dependent plasticity. Using a simple computational model, we implement four different learning rules and demonstrate their effects on receptive field plasticity. We then compare the neuromodulatory effects of upregulating learning rate versus the effects of upregulating neuronal activity. We find that these seemingly similar mechanisms do not yield the same outcome: upregulating neuronal activity can lead to either a broadening or a sharpening of receptive field tuning, whereas upregulating learning rate only intensifies the sharpening of receptive field tuning. This simple model demonstrates the need for further exploration of the rich landscape of neuromodulator-mediated plasticity. Future experiments, coupled with biologically detailed computational models, will elucidate the diversity of mechanisms by which neuromodulatory state regulates cortical plasticity. PMID:28119596

A model of head-related transfer functions based on a state-space analysis

NASA Astrophysics Data System (ADS)

Adams, Norman Herkamp

This dissertation develops and validates a novel state-space method for binaural auditory display. Binaural displays seek to immerse a listener in a 3D virtual auditory scene with a pair of headphones. The challenge for any binaural display is to compute the two signals to supply to the headphones. The present work considers a general framework capable of synthesizing a wide variety of auditory scenes. The framework models collections of head-related transfer functions (HRTFs) simultaneously. This framework improves the flexibility of contemporary displays, but it also compounds the steep computational cost of the display. The cost is reduced dramatically by formulating the collection of HRTFs in the state-space and employing order-reduction techniques to design efficient approximants. Order-reduction techniques based on the Hankel-operator are found to yield accurate low-cost approximants. However, the inter-aural time difference (ITD) of the HRTFs degrades the time-domain response of the approximants. Fortunately, this problem can be circumvented by employing a state-space architecture that allows the ITD to be modeled outside of the state-space. Accordingly, three state-space architectures are considered. Overall, a multiple-input, single-output (MISO) architecture yields the best compromise between performance and flexibility. The state-space approximants are evaluated both empirically and psychoacoustically. An array of truncated FIR filters is used as a pragmatic reference system for comparison. For a fixed cost bound, the state-space systems yield lower approximation error than FIR arrays for D>10, where D is the number of directions in the HRTF collection. A series of headphone listening tests are also performed to validate the state-space approach, and to estimate the minimum order N of indiscriminable approximants. For D = 50, the state-space systems yield order thresholds less than half those of the FIR arrays. Depending upon the stimulus uncertainty, a minimum state-space order of 7≤N≤23 appears to be adequate. In conclusion, the proposed state-space method enables a more flexible and immersive binaural display with low computational cost.

Filament turnover tunes both force generation and dissipation to control long-range flows in a model actomyosin cortex

PubMed Central

McCall, Patrick M.; Gardel, Margaret L.; Munro, Edwin M.

2017-01-01

Actomyosin-based cortical flow is a fundamental engine for cellular morphogenesis. Cortical flows are generated by cross-linked networks of actin filaments and myosin motors, in which active stress produced by motor activity is opposed by passive resistance to network deformation. Continuous flow requires local remodeling through crosslink unbinding and and/or filament disassembly. But how local remodeling tunes stress production and dissipation, and how this in turn shapes long range flow, remains poorly understood. Here, we study a computational model for a cross-linked network with active motors based on minimal requirements for production and dissipation of contractile stress: Asymmetric filament compliance, spatial heterogeneity of motor activity, reversible cross-links and filament turnover. We characterize how the production and dissipation of network stress depend, individually, on cross-link dynamics and filament turnover, and how these dependencies combine to determine overall rates of cortical flow. Our analysis predicts that filament turnover is required to maintain active stress against external resistance and steady state flow in response to external stress. Steady state stress increases with filament lifetime up to a characteristic time τm, then decreases with lifetime above τm. Effective viscosity increases with filament lifetime up to a characteristic time τc, and then becomes independent of filament lifetime and sharply dependent on crosslink dynamics. These individual dependencies of active stress and effective viscosity define multiple regimes of steady state flow. In particular our model predicts that when filament lifetimes are shorter than both τc and τm, the dependencies of effective viscosity and steady state stress on filament turnover cancel one another, such that flow speed is insensitive to filament turnover, and shows a simple dependence on motor activity and crosslink dynamics. These results provide a framework for understanding how animal cells tune cortical flow through local control of network remodeling. PMID:29253848

PARVMEC: An Efficient, Scalable Implementation of the Variational Moments Equilibrium Code

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

Seal, Sudip K; Hirshman, Steven Paul; Wingen, Andreas

The ability to sustain magnetically confined plasma in a state of stable equilibrium is crucial for optimal and cost-effective operations of fusion devices like tokamaks and stellarators. The Variational Moments Equilibrium Code (VMEC) is the de-facto serial application used by fusion scientists to compute magnetohydrodynamics (MHD) equilibria and study the physics of three dimensional plasmas in confined configurations. Modern fusion energy experiments have larger system scales with more interactive experimental workflows, both demanding faster analysis turnaround times on computational workloads that are stressing the capabilities of sequential VMEC. In this paper, we present PARVMEC, an efficient, parallel version of itsmore » sequential counterpart, capable of scaling to thousands of processors on distributed memory machines. PARVMEC is a non-linear code, with multiple numerical physics modules, each with its own computational complexity. A detailed speedup analysis supported by scaling results on 1,024 cores of a Cray XC30 supercomputer is presented. Depending on the mode of PARVMEC execution, speedup improvements of one to two orders of magnitude are reported. PARVMEC equips fusion scientists for the first time with a state-of-theart capability for rapid, high fidelity analyses of magnetically confined plasmas at unprecedented scales.« less

Computational model of collisional-radiative nonequilibrium plasma in an air-driven type laser propulsion

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

Ogino, Yousuke; Ohnishi, Naofumi

A thrust power of a gas-driven laser-propulsion system is obtained through interaction with a propellant gas heated by a laser energy. Therefore, understanding the nonequilibrium nature of laser-produced plasma is essential for increasing available thrust force and for improving energy conversion efficiency from a laser to a propellant gas. In this work, a time-dependent collisional-radiative model for air plasma has been developed to study the effects of nonequilibrium atomic and molecular processes on population densities for an air-driven type laser propulsion. Many elementary processes are considered in the number density range of 10{sup 12}/cm{sup 3}<=N<=10{sup 19}/cm{sup 3} and the temperaturemore » range of 300 K<=T<=40,000 K. We then compute the unsteady nature of pulsively heated air plasma. When the ionization relaxation time is the same order as the time scale of a heating pulse, the effects of unsteady ionization are important for estimating air plasma states. From parametric computations, we determine the appropriate conditions for the collisional-radiative steady state, local thermodynamic equilibrium, and corona equilibrium models in that density and temperature range.« less

Importance of finite-temperature exchange correlation for warm dense matter calculations.

PubMed

Karasiev, Valentin V; Calderín, Lázaro; Trickey, S B

2016-06-01

The effects of an explicit temperature dependence in the exchange correlation (XC) free-energy functional upon calculated properties of matter in the warm dense regime are investigated. The comparison is between the Karasiev-Sjostrom-Dufty-Trickey (KSDT) finite-temperature local-density approximation (TLDA) XC functional [Karasiev et al., Phys. Rev. Lett. 112, 076403 (2014)PRLTAO0031-900710.1103/PhysRevLett.112.076403] parametrized from restricted path-integral Monte Carlo data on the homogeneous electron gas (HEG) and the conventional Monte Carlo parametrization ground-state LDA XC [Perdew-Zunger (PZ)] functional evaluated with T-dependent densities. Both Kohn-Sham (KS) and orbital-free density-functional theories are used, depending upon computational resource demands. Compared to the PZ functional, the KSDT functional generally lowers the dc electrical conductivity of low-density Al, yielding improved agreement with experiment. The greatest lowering is about 15% for T=15 kK. Correspondingly, the KS band structure of low-density fcc Al from the KSDT functional exhibits a clear increase in interband separation above the Fermi level compared to the PZ bands. In some density-temperature regimes, the deuterium equations of state obtained from the two XC functionals exhibit pressure differences as large as 4% and a 6% range of differences. However, the hydrogen principal Hugoniot is insensitive to the explicit XC T dependence because of cancellation between the energy and pressure-volume work difference terms in the Rankine-Hugoniot equation. Finally, the temperature at which the HEG becomes unstable is T≥7200 K for the T-dependent XC, a result that the ground-state XC underestimates by about 1000 K.

Resonance dynamical intermolecular interaction in the crystals of pure and binary mixture n-paraffins

NASA Astrophysics Data System (ADS)

Puchkovska, G. O.; Danchuk, V. D.; Makarenko, S. P.; Kravchuk, A. P.; Kotelnikova, E. N.; Filatov, S. K.

2004-12-01

In the present paper, we report temperature dependent FTIR spectra studies of Davydov splitting value for CH 2 rocking vibrations of pure crystalline n-paraffins C nH 2 n+2 ( n is the number of carbon atoms) and some isomorphically substituted binary mixtures of n-paraffins C 22H 46:C 24H 50. Temperature dependencies of Davydov splitting value have been shown to be characterized by the amount of irregularities (sharp decreasing), which corresponds to the phase transitions into the high-temperature (hexagonal) state for pure n-paraffins or different rotator crystalline states for the mixtures. Statistic and dynamic models have been proposed, which provides an adequate description of the observed effect. In the framework of these models, two different mechanisms are responsible for the temperature behavior of the vibrational mode splitting value. Besides the thermal expansion of crystals at heating, the quenching of vibrational excitons on the orientational defects of different nature takes place, accompanied with the breakage of the crystal lattice translational symmetry. The creation of such defects is resulted from the excitation of librational and rotational molecular degrees of freedom at the crystal polymorphic transitions into different rotary crystalline states. The manifestation of the resonance dynamical intermolecular interaction in the spectra of intramolecular vibrations in these crystals has been theoretically analyzed in terms of stochastic equations, taking into consideration the above mentioned phase transition. We have obtained the explicit expression for the theoretically predicted dependence of Davydov splitting value on temperature. The absorption bands, corresponding to Davydov splitting components, have been shown to approach rapidly each other at the transition to the high-temperature (hexagonal) phase. Computer simulation of such dependence has been performed for some aliphatic compounds. Good agreement between the experimental and computer simulation results has been obtained. The theoretical approach developed in the present paper for the resonance dynamical intermolecular interaction near such transitions from the three-dimensional to one-dimensional phase of crystalline n-paraffins has a general character and can be applied to the description of some specific features observed in the vibrational spectra of rotary crystals.

Development of a methodology to compute solvation free energies on the basis of the theory of energy representation for solutions represented with a polarizable force field.

PubMed

Suzuoka, Daiki; Takahashi, Hideaki; Ishiyama, Tatsuya; Morita, Akihiro

2012-12-07

We have developed a method of molecular simulations utilizing a polarizable force field in combination with the theory of energy representation (ER) for the purpose of establishing an efficient and accurate methodology to compute solvation free energies. The standard version of the ER method is, however, based on the assumption that the solute-solvent interaction is pairwise additive for its construction. A crucial step in the present method is to introduce an intermediate state in the solvation process to treat separately the many-body interaction associated with the polarizable model. The intermediate state is chosen so that the solute-solvent interaction can be formally written in the pairwise form, though the solvent molecules are interacting with each other with polarizable charges dependent on the solvent configuration. It is, then, possible to extract the free energy contribution δμ due to the many-body interaction between solute and solvent from the total solvation free energy Δμ. It is shown that the free energy δμ can be computed by an extension of the recent development implemented in quantum mechanical∕molecular mechanical simulations. To assess the numerical robustness of the approach, we computed the solvation free energies of a water and a methanol molecule in water solvent, where two paths for the solvation processes were examined by introducing different intermediate states. The solvation free energies of a water molecule associated with the two paths were obtained as -5.3 and -5.8 kcal∕mol. Those of a methanol molecule were determined as -3.5 and -3.7 kcal∕mol. These results of the ER simulations were also compared with those computed by a numerically exact approach. It was demonstrated that the present approach produces the solvation free energies in comparable accuracies to simulations of thermodynamic integration (TI) method within a tenth of computational time used for the TI simulations.

Quantum tunneling of electron snake states in an inhomogeneous magnetic field.

PubMed

Hoodbhoy, Pervez

2018-05-10

In a two dimensional free electron gas subjected to a perpendicular spatially varying magnetic field, the classical paths of electrons are snake-like trajectories that weave along the line where the field crosses zero. But quantum mechanically this system is described by a symmetric double well potential which, for low excitations, leads to very different electron behavior. We compute the spectrum, as well as the wavefunctions, for states of definite parity in the limit of nearly degenerate states, i.e. for electrons sufficiently far from the B z   =  0 line. Transitions between the states are shown to give rise to a tunneling current. If the well is made asymmetrical by a time-dependent parity breaking perturbation then Rabi-like oscillations between parity states occur. Resonances can be excited and used to stimulate the transfer of electrons from one side of the potential barrier to the other through quantum tunneling.

Quantum tunneling of electron snake states in an inhomogeneous magnetic field

NASA Astrophysics Data System (ADS)

Hoodbhoy, Pervez

2018-05-01

In a two dimensional free electron gas subjected to a perpendicular spatially varying magnetic field, the classical paths of electrons are snake-like trajectories that weave along the line where the field crosses zero. But quantum mechanically this system is described by a symmetric double well potential which, for low excitations, leads to very different electron behavior. We compute the spectrum, as well as the wavefunctions, for states of definite parity in the limit of nearly degenerate states, i.e. for electrons sufficiently far from the B z   =  0 line. Transitions between the states are shown to give rise to a tunneling current. If the well is made asymmetrical by a time-dependent parity breaking perturbation then Rabi-like oscillations between parity states occur. Resonances can be excited and used to stimulate the transfer of electrons from one side of the potential barrier to the other through quantum tunneling.

Observation of topologically protected bound states in photonic quantum walks.

PubMed

Kitagawa, Takuya; Broome, Matthew A; Fedrizzi, Alessandro; Rudner, Mark S; Berg, Erez; Kassal, Ivan; Aspuru-Guzik, Alán; Demler, Eugene; White, Andrew G

2012-06-06

Topological phases exhibit some of the most striking phenomena in modern physics. Much of the rich behaviour of quantum Hall systems, topological insulators, and topological superconductors can be traced to the existence of robust bound states at interfaces between different topological phases. This robustness has applications in metrology and holds promise for future uses in quantum computing. Engineered quantum systems--notably in photonics, where wavefunctions can be observed directly--provide versatile platforms for creating and probing a variety of topological phases. Here we use photonic quantum walks to observe bound states between systems with different bulk topological properties and demonstrate their robustness to perturbations--a signature of topological protection. Although such bound states are usually discussed for static (time-independent) systems, here we demonstrate their existence in an explicitly time-dependent situation. Moreover, we discover a new phenomenon: a topologically protected pair of bound states unique to periodically driven systems.

Simulations of fluorescence solvatochromism in substituted PPV oligomers from excited state molecular dynamics with implicit solvent

DOE PAGES

Bjorgaard, J. A.; Nelson, T.; Kalinin, K.; ...

2015-04-28

In this study, an efficient method of treating solvent effects in excited state molecular dynamics (ESMD) is implemented and tested by exploring the solvatochromic effects in substituted p-phenylene vinylene oligomers. A continuum solvent model is used which has very little computational overhead. This allows simulations of ESMD with solvent effects on the scale of hundreds of picoseconds for systems of up to hundreds of atoms. At these time scales, solvatochromic shifts in fluoresence spectra can be described. Solvatochromic shifts in absorption and fluorescence spectra from ESMD are compared with time-dependent density functional theory calculations and experiments.

Electrical Control of g-Factor in a Few-Hole Silicon Nanowire MOSFET.

PubMed

Voisin, B; Maurand, R; Barraud, S; Vinet, M; Jehl, X; Sanquer, M; Renard, J; De Franceschi, S

2016-01-13

Hole spins in silicon represent a promising yet barely explored direction for solid-state quantum computation, possibly combining long spin coherence, resulting from a reduced hyperfine interaction, and fast electrically driven qubit manipulation. Here we show that a silicon-nanowire field-effect transistor based on state-of-the-art silicon-on-insulator technology can be operated as a few-hole quantum dot. A detailed magnetotransport study of the first accessible hole reveals a g-factor with unexpectedly strong anisotropy and gate dependence. We infer that these two characteristics could enable an electrically driven g-tensor-modulation spin resonance with Rabi frequencies exceeding several hundred mega-Hertz.

Information technology developments within the national biological information infrastructure

USGS Publications Warehouse

Cotter, G.; Frame, M.T.

2000-01-01

Looking out an office window or exploring a community park, one can easily see the tremendous challenges that biological information presents the computer science community. Biological information varies in format and content depending whether or not it is information pertaining to a particular species (i.e. Brown Tree Snake), or a specific ecosystem, which often includes multiple species, land use characteristics, and geospatially referenced information. The complexity and uniqueness of each individual species or ecosystem do not easily lend themselves to today's computer science tools and applications. To address the challenges that the biological enterprise presents the National Biological Information Infrastructure (NBII) (http://www.nbii.gov) was established in 1993. The NBII is designed to address these issues on a National scale within the United States, and through international partnerships abroad. This paper discusses current computer science efforts within the National Biological Information Infrastructure Program and future computer science research endeavors that are needed to address the ever-growing issues related to our Nation's biological concerns.

Time-dependent density functional theory beyond Kohn-Sham Slater determinants.

PubMed

Fuks, Johanna I; Nielsen, Søren E B; Ruggenthaler, Michael; Maitra, Neepa T

2016-08-03

When running time-dependent density functional theory (TDDFT) calculations for real-time simulations of non-equilibrium dynamics, the user has a choice of initial Kohn-Sham state, and typically a Slater determinant is used. We explore the impact of this choice on the exchange-correlation potential when the physical system begins in a 50 : 50 superposition of the ground and first-excited state of the system. We investigate the possibility of judiciously choosing a Kohn-Sham initial state that minimizes errors when adiabatic functionals are used. We find that if the Kohn-Sham state is chosen to have a configuration matching the one that dominates the interacting state, this can be achieved for a finite time duration for some but not all such choices. When the Kohn-Sham system does not begin in a Slater determinant, we further argue that the conventional splitting of the exchange-correlation potential into exchange and correlation parts has limited value, and instead propose a decomposition into a "single-particle" contribution that we denote v, and a remainder. The single-particle contribution can be readily computed as an explicit orbital-functional, reduces to exchange in the Slater determinant case, and offers an alternative to the adiabatic approximation as a starting point for TDDFT approximations.

Linearized self-consistent GW approach satisfying the Ward identity

NASA Astrophysics Data System (ADS)

Kuwahara, Riichi; Ohno, Kaoru

2014-09-01

We propose a linearized self-consistent GW approach satisfying the Ward identity. The vertex function derived from the Ward-Takahashi identity in the limit of q =0 and ω -ω'=0 is included in the self-energy and the polarization function as a consequence of the linearization of the quasiparticle equation. Due to the energy dependence of the self-energy, the Hamiltonian is a non-Hermitian operator and quasiparticle states are nonorthonormal and linearly dependent. However, the linearized quasiparticle states recover orthonormality and fulfill the completeness condition. This approach is very efficient, and the resulting quasiparticle energies are greatly improved compared to the nonlinearized self-consistent GW approach, although its computational cost is not much increased. We show the results for atoms and dimers of Li and Na compared with other approaches. We also propose convenient ways to calculate the Luttinger-Ward functional Φ based on a plasmon-pole model and calculate the total energy for the ground state. As a result, we conclude that the linearization improves overall behaviors in the self-consistent GW approach.

State and actuator fault estimation observer design integrated in a riderless bicycle stabilization system.

PubMed

Brizuela Mendoza, Jorge Aurelio; Astorga Zaragoza, Carlos Manuel; Zavala Río, Arturo; Pattalochi, Leo; Canales Abarca, Francisco

2016-03-01

This paper deals with an observer design for Linear Parameter Varying (LPV) systems with high-order time-varying parameter dependency. The proposed design, considered as the main contribution of this paper, corresponds to an observer for the estimation of the actuator fault and the system state, considering measurement noise at the system outputs. The observer gains are computed by considering the extension of linear systems theory to polynomial LPV systems, in such a way that the observer reaches the characteristics of LPV systems. As a result, the actuator fault estimation is ready to be used in a Fault Tolerant Control scheme, where the estimated state with reduced noise should be used to generate the control law. The effectiveness of the proposed methodology has been tested using a riderless bicycle model with dependency on the translational velocity v, where the control objective corresponds to the system stabilization towards the upright position despite the variation of v along the closed-loop system trajectories. Copyright © 2015 ISA. Published by Elsevier Ltd. All rights reserved.

Effects of neutron irradiation on pinning force scaling in state-of-the-art Nb3Sn wires

NASA Astrophysics Data System (ADS)

Baumgartner, T.; Eisterer, M.; Weber, H. W.; Flükiger, R.; Scheuerlein, C.; Bottura, L.

2014-01-01

We present an extensive irradiation study involving five state-of-the-art Nb3Sn wires which were subjected to sequential neutron irradiation up to a fast neutron fluence of 1.6 × 1022 m-2 (E > 0.1 MeV). The volume pinning force of short wire samples was assessed in the temperature range from 4.2 to 15 K in applied fields of up to 7 T by means of SQUID magnetometry in the unirradiated state and after each irradiation step. Pinning force scaling computations revealed that the exponents in the pinning force function differ significantly from those expected for pure grain boundary pinning, and that fast neutron irradiation causes a substantial change in the functional dependence of the volume pinning force. A model is presented, which describes the pinning force function of irradiated wires using a two-component ansatz involving a point-pinning contribution stemming from radiation induced pinning centers. The dependence of this point-pinning contribution on fast neutron fluence appears to be a universal function for all examined wire types.

Full-dimensional quantum dynamics study on the mode-specific unimolecular dissociation reaction of HFCO

NASA Astrophysics Data System (ADS)

Yamamoto, Takeshi; Kato, Shigeki

2000-05-01

The mode specificity of the unimolecular reaction of HFCO is studied by six-dimensional quantum dynamics calculations. The energy and mode dependency of the dissociation rate is examined by propagating a number of wave packets with a small energy dispersion representing highly excited states with respect to a specific vibrational mode. The wave packets are generated by applying a set of filter operators onto a source vibrational state. All the information necessary for propagating the wave packets is obtained from a single propagation of the source state, thus allowing a significant decrease of computational effort. The relevant spectral peaks are assigned using the three-dimensional CH chromophore Hamiltonian. The resulting dissociation rate of the CH stretching excited state is in agreement with that obtained from a statistical theory, while the rates of the out-of-plane bending excited states are about one order of magnitude smaller than the statistical rates. A local-mode analysis also shows that the relaxation of the out-of-plane excitation proceeds very slowly within 3 ps. These results clearly indicate weak couplings of the out-of-plane bending excited states with other in-plane vibrational states, which is in qualitative agreement with experimental findings. From a computational point of view, a parallel supercomputer is utilized efficiently to handle an ultra large basis set of an order of 108, and 200 Gflops rate on average is achieved in the dynamics calculations.

Influence of neural adaptation on dynamics and equilibrium state of neural activities in a ring neural network

NASA Astrophysics Data System (ADS)

Takiyama, Ken

2017-12-01

How neural adaptation affects neural information processing (i.e. the dynamics and equilibrium state of neural activities) is a central question in computational neuroscience. In my previous works, I analytically clarified the dynamics and equilibrium state of neural activities in a ring-type neural network model that is widely used to model the visual cortex, motor cortex, and several other brain regions. The neural dynamics and the equilibrium state in the neural network model corresponded to a Bayesian computation and statistically optimal multiple information integration, respectively, under a biologically inspired condition. These results were revealed in an analytically tractable manner; however, adaptation effects were not considered. Here, I analytically reveal how the dynamics and equilibrium state of neural activities in a ring neural network are influenced by spike-frequency adaptation (SFA). SFA is an adaptation that causes gradual inhibition of neural activity when a sustained stimulus is applied, and the strength of this inhibition depends on neural activities. I reveal that SFA plays three roles: (1) SFA amplifies the influence of external input in neural dynamics; (2) SFA allows the history of the external input to affect neural dynamics; and (3) the equilibrium state corresponds to the statistically optimal multiple information integration independent of the existence of SFA. In addition, the equilibrium state in a ring neural network model corresponds to the statistically optimal integration of multiple information sources under biologically inspired conditions, independent of the existence of SFA.

Importance of semicore states in GW calculations for simulating accurately the photoemission spectra of metal phthalocyanine molecules.

PubMed

Umari, P; Fabris, S

2012-05-07

The quasi-particle energy levels of the Zn-Phthalocyanine (ZnPc) molecule calculated with the GW approximation are shown to depend sensitively on the explicit description of the metal-center semicore states. We find that the calculated GW energy levels are in good agreement with the measured experimental photoemission spectra only when explicitly including the Zn 3s and 3p semicore states in the valence. The main origin of this effect is traced back to the exchange term in the self-energy GW approximation. Based on this finding, we propose a simplified approach for correcting GW calculations of metal phthalocyanine molecules that avoids the time-consuming explicit treatment of the metal semicore states. Our method allows for speeding up the calculations without compromising the accuracy of the computed spectra.

Vibration-translation energy transfer in anharmonic diatomic molecules. 2: The vibrational quantum number dependence

NASA Technical Reports Server (NTRS)

Mckenzie, R. L.

1975-01-01

A semiclassical model of the inelastic collision between a vibrationally excited anharmonic oscillator and a structureless atom was used to predict the variation of thermally averaged vibration-translation rate coefficients with temperature and initial-state quantum number. Multiple oscillator states were included in a numerical solution for collinear encounters. The results are compared with CO-He experimental values for both ground and excited initial states using several simplified forms of the interaction potential. The numerical model was also used as a basis for evaluating several less complete but analytic models. Two computationally simple analytic approximations were found that successfully reproduced the numerical rate coefficients for a wide range of molecular properties and collision partners. Their limitations were also identified. The relative rates of multiple-quantum transitions from excited states were evaluated for several molecular types.

Steady-state kinetic modeling constrains cellular resting states and dynamic behavior.

PubMed

Purvis, Jeremy E; Radhakrishnan, Ravi; Diamond, Scott L

2009-03-01

A defining characteristic of living cells is the ability to respond dynamically to external stimuli while maintaining homeostasis under resting conditions. Capturing both of these features in a single kinetic model is difficult because the model must be able to reproduce both behaviors using the same set of molecular components. Here, we show how combining small, well-defined steady-state networks provides an efficient means of constructing large-scale kinetic models that exhibit realistic resting and dynamic behaviors. By requiring each kinetic module to be homeostatic (at steady state under resting conditions), the method proceeds by (i) computing steady-state solutions to a system of ordinary differential equations for each module, (ii) applying principal component analysis to each set of solutions to capture the steady-state solution space of each module network, and (iii) combining optimal search directions from all modules to form a global steady-state space that is searched for accurate simulation of the time-dependent behavior of the whole system upon perturbation. Importantly, this stepwise approach retains the nonlinear rate expressions that govern each reaction in the system and enforces constraints on the range of allowable concentration states for the full-scale model. These constraints not only reduce the computational cost of fitting experimental time-series data but can also provide insight into limitations on system concentrations and architecture. To demonstrate application of the method, we show how small kinetic perturbations in a modular model of platelet P2Y(1) signaling can cause widespread compensatory effects on cellular resting states.

Are Handheld Computers Dependable? A New Data Collection System for Classroom-Based Observations

ERIC Educational Resources Information Center

Adiguzel, Tufan; Vannest, Kimberly J.; Parker, Richard I.

2009-01-01

Very little research exists on the dependability of handheld computers used in public school classrooms. This study addresses four dependability criteria--reliability, maintainability, availability, and safety--to evaluate a data collection tool on a handheld computer. Data were collected from five sources: (1) time-use estimations by 19 special…

The Protein Cost of Metabolic Fluxes: Prediction from Enzymatic Rate Laws and Cost Minimization.

PubMed

Noor, Elad; Flamholz, Avi; Bar-Even, Arren; Davidi, Dan; Milo, Ron; Liebermeister, Wolfram

2016-11-01

Bacterial growth depends crucially on metabolic fluxes, which are limited by the cell's capacity to maintain metabolic enzymes. The necessary enzyme amount per unit flux is a major determinant of metabolic strategies both in evolution and bioengineering. It depends on enzyme parameters (such as kcat and KM constants), but also on metabolite concentrations. Moreover, similar amounts of different enzymes might incur different costs for the cell, depending on enzyme-specific properties such as protein size and half-life. Here, we developed enzyme cost minimization (ECM), a scalable method for computing enzyme amounts that support a given metabolic flux at a minimal protein cost. The complex interplay of enzyme and metabolite concentrations, e.g. through thermodynamic driving forces and enzyme saturation, would make it hard to solve this optimization problem directly. By treating enzyme cost as a function of metabolite levels, we formulated ECM as a numerically tractable, convex optimization problem. Its tiered approach allows for building models at different levels of detail, depending on the amount of available data. Validating our method with measured metabolite and protein levels in E. coli central metabolism, we found typical prediction fold errors of 4.1 and 2.6, respectively, for the two kinds of data. This result from the cost-optimized metabolic state is significantly better than randomly sampled metabolite profiles, supporting the hypothesis that enzyme cost is important for the fitness of E. coli. ECM can be used to predict enzyme levels and protein cost in natural and engineered pathways, and could be a valuable computational tool to assist metabolic engineering projects. Furthermore, it establishes a direct connection between protein cost and thermodynamics, and provides a physically plausible and computationally tractable way to include enzyme kinetics into constraint-based metabolic models, where kinetics have usually been ignored or oversimplified.

Vibrational Properties of Hydrogen-Bonded Systems Using the Multireference Generalization to the "On-the-Fly" Electronic Structure within Quantum Wavepacket ab Initio Molecular Dynamics (QWAIMD).

PubMed

Li, Junjie; Li, Xiaohu; Iyengar, Srinivasan S

2014-06-10

We discuss a multiconfigurational treatment of the "on-the-fly" electronic structure within the quantum wavepacket ab initio molecular dynamics (QWAIMD) method for coupled treatment of quantum nuclear effects with electronic structural effects. Here, multiple single-particle electronic density matrices are simultaneously propagated with a quantum nuclear wavepacket and other classical nuclear degrees of freedom. The multiple density matrices are coupled through a nonorthogonal configuration interaction (NOCI) procedure to construct the instantaneous potential surface. An adaptive-mesh-guided set of basis functions composed of Gaussian primitives are used to simplify the electronic structure calculations. Specifically, with the replacement of the atom-centered basis functions positioned on the centers of the quantum-mechanically treated nuclei by a mesh-guided band of basis functions, the two-electron integrals used to compute the electronic structure potential surface become independent of the quantum nuclear variable and hence reusable along the entire Cartesian grid representing the quantum nuclear coordinates. This reduces the computational complexity involved in obtaining a potential surface and facilitates the interpretation of the individual density matrices as representative diabatic states. The parametric nuclear position dependence of the diabatic states is evaluated at the initial time-step using a Shannon-entropy-based sampling function that depends on an approximation to the quantum nuclear wavepacket and the potential surface. This development is meant as a precursor to an on-the-fly fully multireference electronic structure procedure embedded, on-the-fly, within a quantum nuclear dynamics formalism. We benchmark the current development by computing structural, dynamic, and spectroscopic features for a series of bihalide hydrogen-bonded systems: FHF(-), ClHCl(-), BrHBr(-), and BrHCl(-). We find that the donor-acceptor structural features are in good agreement with experiments. Spectroscopic features are computed using a unified velocity/flux autocorrelation function and include vibrational fundamentals and combination bands. These agree well with experiments and other theories.

Experiments with trapped ions and ultrafast laser pulses

NASA Astrophysics Data System (ADS)

Johnson, Kale Gifford

Since the dawn of quantum information science, laser-cooled trapped atomic ions have been one of the most compelling systems for the physical realization of a quantum computer. By applying qubit state dependent forces to the ions, their collective motional modes can be used as a bus to realize entangling quantum gates. Ultrafast state-dependent kicks [1] can provide a universal set of quantum logic operations, in conjunction with ultrafast single qubit rotations [2], which uses only ultrafast laser pulses. This may present a clearer route to scaling a trapped ion processor [3]. In addition to the role that spin-dependent kicks (SDKs) play in quantum computation, their utility in fundamental quantum mechanics research is also apparent. In this thesis, we present a set of experiments which demonstrate some of the principle properties of SDKs including ion motion independence (we demonstrate single ion thermometry from the ground state to near room temperature and the largest Schrodinger cat state ever created in an oscillator), high speed operations (compared with conventional atom-laser interactions), and multi-qubit entanglement operations with speed that is not fundamentally limited by the trap oscillation frequency. We also present a method to provide higher stability in the radial mode ion oscillation frequencies of a linear radiofrequency (rf) Paul trap-a crucial factor when performing operations on the rf-sensitive modes. Finally, we present the highest atomic position sensitivity measurement of an isolated atom to date of 0.5 nm Hz. (-1/2) with a minimum uncertaintyof 1.7 nm using a 0.6 numerical aperature (NA) lens system, along with a method to correct aberrations and a direct position measurement of ion micromotion (the inherent oscillations of an ion trapped in an oscillating rf field). This development could be used to directly image atom motion in the quantum regime, along with sensing forces at the yoctonewton [10. (-24) N)] scale forgravity sensing, and 3D imaging of atoms from static to higher frequency motion. These ultrafast atomic qubit manipulation tools demonstrate inherent advantages over conventional techniques, offering a fundamentally distinct regime of control and speed not previously achievable.

Continuous generation and stabilization of mesoscopic field superposition states in a quantum circuit

NASA Astrophysics Data System (ADS)

Roy, Ananda; Leghtas, Zaki; Stone, A. Douglas; Devoret, Michel; Mirrahimi, Mazyar

2015-01-01

While dissipation is widely considered to be harmful for quantum coherence, it can, when properly engineered, lead to the stabilization of nontrivial pure quantum states. We propose a scheme for continuous generation and stabilization of Schrödinger cat states in a cavity using dissipation engineering. We first generate nonclassical photon states with definite parity by means of a two-photon drive and dissipation, and then stabilize these transient states against single-photon decay. The single-photon stabilization is autonomous, and is implemented through a second engineered bath, which exploits the photon-number-dependent frequency splitting due to Kerr interactions in the strongly dispersive regime of circuit QED. Starting with the Hamiltonian of the baths plus cavity, we derive an effective model of only the cavity photon states along with analytic expressions for relevant physical quantities, such as the stabilization rate. The deterministic generation of such cat states is one of the key ingredients in performing universal quantum computation.

Continuous generation and stabilization of Schrödinger cat states in a quantum circuit

NASA Astrophysics Data System (ADS)

Roy, A.; Leghtas, Z.; Stone, A. D.; Devoret, M. H.; Mirrahimi, M.

2015-03-01

While dissipation is widely considered as being harmful for quantum coherence, it can, when properly engineered, lead to the stabilization of non-trivial pure quantum states. Deterministic generation of non-classical states like Schrödinger cat states is one of the key ingredients in performing universal quantum computation. We theoretically propose a scheme, adapted to superconducting quantum circuits, for continuous generation and stabilization of these states in a cavity using dissipation engineering. We first generate these states inside a high-Q cavity by engineering its dissipation with a bath that only exchanges photons in pairs. We then stabilize these transient states against single-photon decay using a second engineered bath. The single-photon stabilization is autonomous, and exploits the photon-number-dependent frequency-splitting due to Kerr interactions in the strongly dispersive regime of circuit QED. We present analytical and numerical results demonstrating the robustness of the scheme and its amenability to immediate experimental implementation. Work supported by ARO.

Comparison of shock structure solutions using independent continuum and kinetic theory approaches

NASA Technical Reports Server (NTRS)

Fiscko, Kurt A.; Chapman, Dean R.

1988-01-01

A vehicle traversing the atmosphere will experience flight regimes at high altitudes in which the thickness of a hypersonic shock wave is not small compared to the shock standoff distance from the hard body. When this occurs, it is essential to compute accurate flow field solutions within the shock structure. In this paper, one-dimensional shock structure is investigated for various monatomic gases from Mach 1.4 to Mach 35. Kinetic theory solutions are computed using the Direct Simulation Monte Carlo method. Steady-state solutions of the Navier-Stokes equations and of a slightly truncated form of the Burnett equations are determined by relaxation to a steady state of the time-dependent continuum equations. Monte Carlo results are in excellent agreement with published experimental data and are used as bases of comparison for continuum solutions. For a Maxwellian gas, the truncated Burnett equations are shown to produce far more accurate solutions of shock structure than the Navier-Stokes equations.

Elastic Multi-scale Mechanisms: Computation and Biological Evolution.

PubMed

Diaz Ochoa, Juan G

2018-01-01

Explanations based on low-level interacting elements are valuable and powerful since they contribute to identify the key mechanisms of biological functions. However, many dynamic systems based on low-level interacting elements with unambiguous, finite, and complete information of initial states generate future states that cannot be predicted, implying an increase of complexity and open-ended evolution. Such systems are like Turing machines, that overlap with dynamical systems that cannot halt. We argue that organisms find halting conditions by distorting these mechanisms, creating conditions for a constant creativity that drives evolution. We introduce a modulus of elasticity to measure the changes in these mechanisms in response to changes in the computed environment. We test this concept in a population of predators and predated cells with chemotactic mechanisms and demonstrate how the selection of a given mechanism depends on the entire population. We finally explore this concept in different frameworks and postulate that the identification of predictive mechanisms is only successful with small elasticity modulus.

Uncertainty Reduction for Stochastic Processes on Complex Networks

NASA Astrophysics Data System (ADS)

Radicchi, Filippo; Castellano, Claudio

2018-05-01

Many real-world systems are characterized by stochastic dynamical rules where a complex network of interactions among individual elements probabilistically determines their state. Even with full knowledge of the network structure and of the stochastic rules, the ability to predict system configurations is generally characterized by a large uncertainty. Selecting a fraction of the nodes and observing their state may help to reduce the uncertainty about the unobserved nodes. However, choosing these points of observation in an optimal way is a highly nontrivial task, depending on the nature of the stochastic process and on the structure of the underlying interaction pattern. In this paper, we introduce a computationally efficient algorithm to determine quasioptimal solutions to the problem. The method leverages network sparsity to reduce computational complexity from exponential to almost quadratic, thus allowing the straightforward application of the method to mid-to-large-size systems. Although the method is exact only for equilibrium stochastic processes defined on trees, it turns out to be effective also for out-of-equilibrium processes on sparse loopy networks.

A sub-1-volt analog metal oxide memristive-based synaptic device with large conductance change for energy-efficient spike-based computing systems

NASA Astrophysics Data System (ADS)

Hsieh, Cheng-Chih; Roy, Anupam; Chang, Yao-Feng; Shahrjerdi, Davood; Banerjee, Sanjay K.

2016-11-01

Nanoscale metal oxide memristors have potential in the development of brain-inspired computing systems that are scalable and efficient. In such systems, memristors represent the native electronic analogues of the biological synapses. In this work, we show cerium oxide based bilayer memristors that are forming-free, low-voltage (˜|0.8 V|), energy-efficient (full on/off switching at ˜8 pJ with 20 ns pulses, intermediate states switching at ˜fJ), and reliable. Furthermore, pulse measurements reveal the analog nature of the memristive device; that is, it can directly be programmed to intermediate resistance states. Leveraging this finding, we demonstrate spike-timing-dependent plasticity, a spike-based Hebbian learning rule. In those experiments, the memristor exhibits a marked change in the normalized synaptic strength (>30 times), when the pre- and post-synaptic neural spikes overlap. This demonstration is an important step towards the physical construction of high density and high connectivity neural networks.

Scaling relationships for nonadiabatic energy relaxation times in warm dense matter: toward understanding the equation of state.

PubMed

Pradhan, Ekadashi; Magyar, Rudolph J; Akimov, Alexey V

2016-11-30

Understanding the dynamics of electron-ion energy transfer in warm dense (WD) matter is important to the measurement of equation of state (EOS) properties and for understanding the energy balance in dynamic simulations. In this work, we present a comprehensive investigation of nonadiabatic electron relaxation and thermal excitation dynamics in aluminum under high pressure and temperature. Using quantum-classical trajectory surface hopping approaches, we examine the role of nonadiabatic couplings and electronic decoherence in electron-nuclear energy transfer in WD aluminum. The computed timescales range from 400 fs to 4.0 ps and are consistent with existing experimental studies. We have derived general scaling relationships between macroscopic parameters of WD systems such as temperature or mass density and the timescales of energy redistribution between quantum and classical degrees of freedom. The scaling laws are supported by computational results. We show that electronic decoherence plays essential role and can change the functional dependencies qualitatively. The established scaling relationships can be of use in modelling of WD matter.

A Simplified Model for Detonation Based Pressure-Gain Combustors

NASA Technical Reports Server (NTRS)

Paxson, Daniel E.

2010-01-01

A time-dependent model is presented which simulates the essential physics of a detonative or otherwise constant volume, pressure-gain combustor for gas turbine applications. The model utilizes simple, global thermodynamic relations to determine an assumed instantaneous and uniform post-combustion state in one of many envisioned tubes comprising the device. A simple, second order, non-upwinding computational fluid dynamic algorithm is then used to compute the (continuous) flowfield properties during the blowdown and refill stages of the periodic cycle which each tube undergoes. The exhausted flow is averaged to provide mixed total pressure and enthalpy which may be used as a cycle performance metric for benefits analysis. The simplicity of the model allows for nearly instantaneous results when implemented on a personal computer. The results compare favorably with higher resolution numerical codes which are more difficult to configure, and more time consuming to operate.

Computational Combustion

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

Westbrook, C K; Mizobuchi, Y; Poinsot, T J

2004-08-26

Progress in the field of computational combustion over the past 50 years is reviewed. Particular attention is given to those classes of models that are common to most system modeling efforts, including fluid dynamics, chemical kinetics, liquid sprays, and turbulent flame models. The developments in combustion modeling are placed into the time-dependent context of the accompanying exponential growth in computer capabilities and Moore's Law. Superimposed on this steady growth, the occasional sudden advances in modeling capabilities are identified and their impacts are discussed. Integration of submodels into system models for spark ignition, diesel and homogeneous charge, compression ignition engines, surfacemore » and catalytic combustion, pulse combustion, and detonations are described. Finally, the current state of combustion modeling is illustrated by descriptions of a very large jet lifted 3D turbulent hydrogen flame with direct numerical simulation and 3D large eddy simulations of practical gas burner combustion devices.« less

High order parallel numerical schemes for solving incompressible flows

NASA Technical Reports Server (NTRS)

Lin, Avi; Milner, Edward J.; Liou, May-Fun; Belch, Richard A.

1992-01-01

The use of parallel computers for numerically solving flow fields has gained much importance in recent years. This paper introduces a new high order numerical scheme for computational fluid dynamics (CFD) specifically designed for parallel computational environments. A distributed MIMD system gives the flexibility of treating different elements of the governing equations with totally different numerical schemes in different regions of the flow field. The parallel decomposition of the governing operator to be solved is the primary parallel split. The primary parallel split was studied using a hypercube like architecture having clusters of shared memory processors at each node. The approach is demonstrated using examples of simple steady state incompressible flows. Future studies should investigate the secondary split because, depending on the numerical scheme that each of the processors applies and the nature of the flow in the specific subdomain, it may be possible for a processor to seek better, or higher order, schemes for its particular subcase.

Investigations of optical and thermoelectric response of direct band gap Ca3XO (X = Si, Ge) anti-perovskites stabilized in cubic and orthorhombic phases

NASA Astrophysics Data System (ADS)

Mahmood, Q.; Ashraf, A.; Hassan, M.

2018-02-01

We predict the phase dependent electronic properties for elaborating the optical and thermoelectric behaviors of both cubic (Pm-3m) and orthorhombic (Pbnm) Ca3XO (X = Si, Ge) antiperovskites using first-principles density functional theory (DFT) computations. The mBJ functional is employed for computing the most accurate electronic characteristics. A direct band gap semiconducting nature has been found appearing due to hybridization between O and Si/Ge p-states. The calculated band gaps lying in the infrared energy region suggest that the studied anti-perovskites can absorb visible and ultraviolet energy revealing potential optoelectronics device applications. Moreover, the important thermoelectric parameters are computed for illustrating the potential thermoelectric applications. Hence, the studied anti-perovskites can simultaneously exhibit various flexible material properties, which reveal their worth for the devices demonstrating versatile characteristics.

Contextual modulation of value signals in reward and punishment learning.

PubMed

Palminteri, Stefano; Khamassi, Mehdi; Joffily, Mateus; Coricelli, Giorgio

2015-08-25

Compared with reward seeking, punishment avoidance learning is less clearly understood at both the computational and neurobiological levels. Here we demonstrate, using computational modelling and fMRI in humans, that learning option values in a relative--context-dependent--scale offers a simple computational solution for avoidance learning. The context (or state) value sets the reference point to which an outcome should be compared before updating the option value. Consequently, in contexts with an overall negative expected value, successful punishment avoidance acquires a positive value, thus reinforcing the response. As revealed by post-learning assessment of options values, contextual influences are enhanced when subjects are informed about the result of the forgone alternative (counterfactual information). This is mirrored at the neural level by a shift in negative outcome encoding from the anterior insula to the ventral striatum, suggesting that value contextualization also limits the need to mobilize an opponent punishment learning system.

Biomechanical remodeling of obstructed guinea pig jejunum

PubMed Central

Zhao, Jingbo; Liao, Donghua; Yang, Jian; Gregersen, Hans

2010-01-01

Data on morphological and biomechanical remodeling are needed to understand the mechanisms behind intestinal obstruction. The effect of partial obstruction on mechanical properties with reference to the zero-stress state and on the histomorphological properties of the guinea pig small intestine was determined in this study. Partial obstruction and sham operation were surgically created in mid-jejunum of guinea pigs. The animals survived 2, 4, 7, and 14 days respectively. The age-matched guinea pigs that were not operated served as normal controls. The segment proximal to the obstruction site was used for histological analysis, no-load state and zero-stress state data, and distension test. The segment for distension was immersed in an organ bath and inflated to 10 cmH20. The outer diameter change during the inflation was monitored using a microscope with CCD camera. Circumferential stresses and strains were computed from the diameter, pressure and the zero-stress state data. The opening angle and absolute value of residual strain decreased (P<0.01 and P<0.001) whereas the wall thickness, wall cross-sectional area, and the wall stiffness increased after 7 days obstruction (P<0.05, P<0.01). Histologically, the muscle and submucosa layers, especially the circumferential muscle layer increased in thickness after obstruction. The opening angle and residual strain mainly depended on the thickness of the muscle layer whereas the wall stiffness mainly depended on the thickness of the submucosa layer. In conclusion, the histomorphological and biomechanical properties of small intestine (referenced for the first time to the zero-stress state) remodel proximal to the obstruction site in a time-dependent manner. PMID:20189575

Solitonic Josephson-based meminductive systems

DOE PAGES

Guarcello, Claudio; Solinas, Paolo; Di Ventra, Massimiliano; ...

2017-04-24

Memristors, memcapacitors, and meminductors represent an innovative generation of circuit elements whose properties depend on the state and history of the system. The hysteretic behavior of one of their constituent variables, is their distinctive fingerprint. This feature endows them with the ability to store and process information on the same physical location, a property that is expected to benefit many applications ranging from unconventional computing to adaptive electronics to robotics. Therefore, it is important to find appropriate memory elements that combine a wide range of memory states, long memory retention times, and protection against unavoidable noise. Although several physical systemsmore » belong to the general class of memelements, few of them combine these important physical features in a single component. Here in this paper, we demonstrate theoretically a superconducting memory based on solitonic long Josephson junctions. Moreover, since solitons are at the core of its operation, this system provides an intrinsic topological protection against external perturbations. We show that the Josephson critical current behaves hysteretically as an external magnetic field is properly swept. Accordingly, long Josephson junctions can be used as multi-state memories, with a controllable number of available states, and in other emerging areas such as memcomputing, i.e., computing directly in/by the memory.« less

Solitonic Josephson-based meminductive systems

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

Guarcello, Claudio; Solinas, Paolo; Di Ventra, Massimiliano

Memristors, memcapacitors, and meminductors represent an innovative generation of circuit elements whose properties depend on the state and history of the system. The hysteretic behavior of one of their constituent variables, is their distinctive fingerprint. This feature endows them with the ability to store and process information on the same physical location, a property that is expected to benefit many applications ranging from unconventional computing to adaptive electronics to robotics. Therefore, it is important to find appropriate memory elements that combine a wide range of memory states, long memory retention times, and protection against unavoidable noise. Although several physical systemsmore » belong to the general class of memelements, few of them combine these important physical features in a single component. Here in this paper, we demonstrate theoretically a superconducting memory based on solitonic long Josephson junctions. Moreover, since solitons are at the core of its operation, this system provides an intrinsic topological protection against external perturbations. We show that the Josephson critical current behaves hysteretically as an external magnetic field is properly swept. Accordingly, long Josephson junctions can be used as multi-state memories, with a controllable number of available states, and in other emerging areas such as memcomputing, i.e., computing directly in/by the memory.« less

A Model of Mental State Transition Network

NASA Astrophysics Data System (ADS)

Xiang, Hua; Jiang, Peilin; Xiao, Shuang; Ren, Fuji; Kuroiwa, Shingo

Emotion is one of the most essential and basic attributes of human intelligence. Current AI (Artificial Intelligence) research is concentrating on physical components of emotion, rarely is it carried out from the view of psychology directly(1). Study on the model of artificial psychology is the first step in the development of human-computer interaction. As affective computing remains unpredictable, creating a reasonable mental model becomes the primary task for building a hybrid system. A pragmatic mental model is also the fundament of some key topics such as recognition and synthesis of emotions. In this paper a Mental State Transition Network Model(2) is proposed to detect human emotions. By a series of psychological experiments, we present a new way to predict coming human's emotions depending on the various current emotional states under various stimuli. Besides, people in different genders and characters are taken into consideration in our investigation. According to the psychological experiments data derived from 200 questionnaires, a Mental State Transition Network Model for describing the transitions in distribution among the emotions and relationships between internal mental situations and external are concluded. Further more the coefficients of the mental transition network model were achieved. Comparing seven relative evaluating experiments, an average precision rate of 0.843 is achieved using a set of samples for the proposed model.

Solute-Solvent Charge-Transfer Excitations and Optical Absorption of Hydrated Hydroxide from Time-Dependent Density-Functional Theory.

PubMed

Opalka, Daniel; Sprik, Michiel

2014-06-10

The electronic structure of simple hydrated ions represents one of the most challenging problems in electronic-structure theory. Spectroscopic experiments identified the lowest excited state of the solvated hydroxide as a charge-transfer-to-solvent (CTTS) state. In the present work we report computations of the absorption spectrum of the solvated hydroxide ion, treating both solvent and solute strictly at the same level of theory. The average absorption spectrum up to 25 eV has been computed for samples taken from periodic ab initio molecular dynamics simulations. The experimentally observed CTTS state near the onset of the absorption threshold has been analyzed at the generalized-gradient approximation (GGA) and with a hybrid density-functional. Based on results for the lowest excitation energies computed with the HSE hybrid functional and a Davidson diagonalization scheme, the CTTS transition has been found 0.6 eV below the first absorption band of liquid water. The transfer of an electron to the solvent can be assigned to an excitation from the solute 2pπ orbitals, which are subject to a small energetic splitting due to the asymmetric solvent environment, to the significantly delocalized lowest unoccupied orbital of the solvent. The distribution of the centers of the excited state shows that CTTS along the OH(-) axis of the hydroxide ion is avoided. Furthermore, our simulations indicate that the systematic error arising in the calculated spectrum at the GGA originates from a poor description of the valence band energies in the solution.

Measurement of time-dependent CP asymmetries and constraints on sin(2beta+gamma) with partial reconstruction of B0-->D*-/+pi+/- decays.

PubMed

Aubert, B; Barate, R; Boutigny, D; Couderc, F; Gaillard, J-M; Hicheur, A; Karyotakis, Y; Lees, J P; Robbe, P; Tisserand, V; Zghiche, A; Palano, A; Pompili, A; Chen, J C; Qi, N D; Rong, G; Wang, P; Zhu, Y S; Eigen, G; Ofte, I; Stugu, B; Abrams, G S; Borgland, A W; Breon, A B; Brown, D N; Button-Shafer, J; Cahn, R N; Charles, E; Day, C T; Gill, M S; Gritsan, A V; Groysman, Y; Jacobsen, R G; Kadel, R W; Kadyk, J; Kerth, L T; Kolomensky, Yu G; Kukartsev, G; LeClerc, C; Levi, M E; Lynch, G; Mir, L M; Oddone, P J; Orimoto, T J; Pripstein, M; Roe, N A; Romosan, A; Ronan, M T; Shelkov, V G; Telnov, A V; Wenzel, W A; Ford, K; Harrison, T J; Hawkes, C M; Knowles, D J; Morgan, S E; Penny, R C; Watson, A T; Watson, N K; Goetzen, K; Held, T; Koch, H; Lewandowski, B; Pelizaeus, M; Peters, K; Schmuecker, H; Steinke, M; Boyd, J T; Chevalier, N; Cottingham, W N; Kelly, M P; Latham, T E; Mackay, C; Wilson, F F; Abe, K; Cuhadar-Donszelmann, T; Hearty, C; Mattison, T S; McKenna, J A; Thiessen, D; Kyberd, P; McKemey, A K; Teodorescu, L; Blinov, V E; Bukin, A D; Golubev, V B; Ivanchenko, V N; Kravchenko, E A; Onuchin, A P; Serednyakov, S I; Skovpen, Yu I; Solodov, E P; Yushkov, A N; Best, D; Bruinsma, M; Chao, M; Kirkby, D; Lankford, A J; Mandelkern, M; Mommsen, R K; Roethel, W; Stoker, D P; Buchanan, C; Hartfiel, B L; Gary, J W; Layter, J; Shen, B C; Wang, K; del Re, D; Hadavand, H K; Hill, E J; MacFarlane, D B; Paar, H P; Rahatlou, Sh; Sharma, V; Berryhill, J W; Campagnari, C; Dahmes, B; Levy, S L; Long, O; Lu, A; Mazur, M A; Richman, J D; Verkerke, W; Beck, T W; Beringer, J; Eisner, A M; Heusch, C A; Lockman, W S; Schalk, T; Schmitz, R E; Schumm, B A; Seiden, A; Spradlin, P; Turri, M; Walkowiak, W; Williams, D C; Wilson, M G; Albert, J; Chen, E; Dubois-Felsmann, G P; Dvoretskii, A; Erwin, R J; Hitlin, D G; Narsky, I; Piatenko, T; Porter, F C; Ryd, A; Samuel, A; Yang, S; Jayatilleke, S; Mancinelli, G; Meadows, B T; Sokoloff, M D; Abe, T; Blanc, F; Bloom, P; Chen, S; Clark, P J; Ford, W T; Nauenberg, U; Olivas, A; Rankin, P; Roy, J; Smith, J G; van Hoek, W C; Zhang, L; Harton, J L; Hu, T; Soffer, A; Toki, W H; Wilson, R J; Zhang, J; Altenburg, D; Brandt, T; Brose, J; Colberg, T; Dickopp, M; Dubitzky, R S; Hauke, A; Lacker, H M; Maly, E; Müller-Pfefferkorn, R; Nogowski, R; Otto, S; Schubert, J; Schubert, K R; Schwierz, R; Spaan, B; Wilden, L; Bernard, D; Bonneaud, G R; Brochard, F; Cohen-Tanugi, J; Grenier, P; Thiebaux, Ch; Vasileiadis, G; Verderi, M; Khan, A; Lavin, D; Muheim, F; Playfer, S; Swain, J E; Andreotti, M; Azzolini, V; Bettoni, D; Bozzi, C; Calabrese, R; Cibinetto, G; Luppi, E; Negrini, M; Piemontese, L; Sarti, A; Treadwell, E; Baldini-Ferroli, R; Calcaterra, A; de Sangro, R; Falciai, D; Finocchiaro, G; Patteri, P; Piccolo, M; Zallo, A; Buzzo, A; Capra, R; Contri, R; Crosetti, G; Lo Vetere, M; Macri, M; Monge, M R; Passaggio, S; Patrignani, C; Robutti, E; Santroni, A; Tosi, S; Bailey, S; Morii, M; Won, E; Bhimji, W; Bowerman, D A; Dauncey, P D; Egede, U; Eschrich, I; Gaillard, J R; Morton, G W; Nash, J A; Taylor, G P; Grenier, G J; Lee, S-J; Mallik, U; Cochran, J; Crawley, H B; Lamsa, J; Meyer, W T; Prell, S; Rosenberg, E I; Yi, J; Davier, M; Grosdidier, G; Höcker, A; Laplace, S; Diberder, F Le; Lepeltier, V; Lutz, A M; Petersen, T C; Plaszczynski, S; Schune, M H; Tantot, L; Wormser, G; Brigljević, V; Cheng, C H; Lange, D J; Simani, M C; Wright, D M; Bevan, A J; Coleman, J P; Fry, J R; Gabathuler, E; Gamet, R; Kay, M; Parry, R J; Payne, D J; Sloane, R J; Touramanis, C; Back, J J; Harrison, P F; Shorthouse, H W; Vidal, P B; Brown, C L; Cowan, G; Flack, R L; Flaecher, H U; George, S; Green, M G; Kurup, A; Marker, C E; McMahon, T R; Ricciardi, S; Salvatore, F; Vaitsas, G; Winter, M A; Brown, D; Davis, C L; Allison, J; Barlow, N R; Barlow, R J; Hart, P A; Hodgkinson, M C; Jackson, F; Lafferty, G D; Lyon, A J; Weatherall, J H; Williams, J C; Farbin, A; Jawahery, A; Kovalskyi, D; Lae, C K; Lillard, V; Roberts, D A; Blaylock, G; Dallapiccola, C; Flood, K T; Hertzbach, S S; Kofler, R; Koptchev, V B; Moore, T B; Saremi, S; Staengle, H; Willocq, S; Cowan, R; Sciolla, G; Taylor, F; Yamamoto, R K; Mangeol, D J J; Patel, P M; Robertson, S H; Lazzaro, A; Palombo, F; Bauer, J M; Cremaldi, L; Eschenburg, V; Godang, R; Kroeger, R; Reidy, J; Sanders, D A; Summers, D J; Zhao, H W; Brunet, S; Cote-Ahern, D; Taras, P; Nicholson, H; Cartaro, C; Cavallo, N; De Nardo, G; Fabozzi, F; Gatto, C; Lista, L; Paolucci, P; Piccolo, D; Sciacca, C; Baak, M A; Raven, G; LoSecco, J M; Gabriel, T A; Brau, B; Gan, K K; Honscheid, K; Hufnagel, D; Kagan, H; Kass, R; Pulliam, T; Wong, Q K; Brau, J; Frey, R; Igonkina, O; Potter, C T; Sinev, N B; Strom, D; Torrence, E; Colecchia, F; Dorigo, A; Galeazzi, F; Margoni, M; Morandin, M; Posocco, M; Rotondo, M; Simonetto, F; Stroili, R; Tiozzo, G; Voci, C; Benayoun, M; Briand, H; Chauveau, J; David, P; de la Vaissière, Ch; Del Buono, L; Hamon, O; John, M J J; Leruste, Ph; Ocariz, J; Pivk, M; Roos, L; Stark, J; T'Jampens, S; Therin, G; Manfredi, P F; Re, V; Behera, P K; Gladney, L; Guo, Q H; Panetta, J; Anulli, F; Biasini, M; Peruzzi, I M; Pioppi, M; Angelini, C; Batignani, G; Bettarini, S; Bondioli, M; Bucci, F; Calderini, G; Carpinelli, M; Del Gamba, V; Forti, F; Giorgi, M A; Lusiani, A; Marchiori, G; Martinez-Vidal, F; Morganti, M; Neri, N; Paoloni, E; Rama, M; Rizzo, G; Sandrelli, F; Walsh, J; Haire, M; Judd, D; Paick, K; Wagoner, D E; Danielson, N; Elmer, P; Lu, C; Miftakov, V; Olsen, J; Smith, A J S; Tanaka, H A; Varnes, E W; Bellini, F; Cavoto, G; Faccini, R; Ferrarotto, F; Ferroni, F; Gaspero, M; Mazzoni, M A; Morganti, S; Pierini, M; Piredda, G; SafaiTehrani, F; Voena, C; Christ, S; Wagner, G; Waldi, R; Adye, T; De Groot, N; Franek, B; Geddes, N I; Gopal, G P; Olaiya, E O; Xella, S M; Aleksan, R; Emery, S; Gaidot, A; Ganzhur, S F; Giraud, P-F; Hamel de Monchenault, G; Kozanecki, W; Langer, M; Legendre, M; London, G W; Mayer, B; Schott, G; Vasseur, G; Yeche, Ch; Zito, M; Purohit, M V; Weidemann, A W; Yumiceva, F X; Aston, D; Bartoldus, R; Berger, N; Boyarski, A M; Buchmueller, O L; Convery, M R; Cristinziani, M; Dong, D; Dorfan, J; Dujmic, D; Dunwoodie, W; Elsen, E E; Field, R C; Glanzman, T; Gowdy, S J; Grauges-Pous, E; Hadig, T; Halyo, V; Hryn'ova, T; Innes, W R; Jessop, C P; Kelsey, M H; Kim, P; Kocian, M L; Langenegger, U; Leith, D W G S; Libby, J; Luitz, S; Luth, V; Lynch, H L; Marsiske, H; Messner, R; Muller, D R; O'Grady, C P; Ozcan, V E; Perazzo, A; Perl, M; Petrak, S; Ratcliff, B N; Roodman, A; Salnikov, A A; Schindler, R H; Schwiening, J; Simi, G; Snyder, A; Soha, A; Stelzer, J; Su, D; Sullivan, M K; Va'vra, J; Wagner, S R; Weaver, M; Weinstein, A J R; Wisniewski, W J; Wright, D H; Young, C C; Burchat, P R; Edwards, A J; Meyer, T I; Petersen, B A; Roat, C; Ahmed, M; Ahmed, S; Alam, M S; Ernst, J A; Saeed, M A; Saleem, M; Wappler, F R; Bugg, W; Krishnamurthy, M; Spanier, S M; Eckmann, R; Kim, H; Ritchie, J L; Schwitters, R F; Izen, J M; Kitayama, I; Lou, X C; Ye, S; Bianchi, F; Bona, M; Gallo, F; Gamba, D; Borean, C; Bosisio, L; Della Ricca, G; Dittongo, S; Grancagnolo, S; Lanceri, L; Poropat, P; Vitale, L; Vuagnin, G; Panvini, R S; Banerjee, Sw; Brown, C M; Fortin, D; Jackson, P D; Kowalewski, R; Roney, J M; Band, H R; Dasu, S; Datta, M; Eichenbaum, A M; Johnson, J R; Kutter, P E; Li, H; Liu, R; Di Lodovico, F; Mihalyi, A; Mohapatra, A K; Pan, Y; Prepost, R; Sekula, S J; von Wimmersperg-Toeller, J H; Wu, J; Wu, S L; Yu, Z; Neal, H

2004-06-25

We present a measurement of time-dependent CP-violating asymmetries in decays of neutral B mesons to the final states D(*-/+)pi(+/-), using approximately 82x10(6) BBmacr; events recorded by the BABAR experiment at the PEP-II e(+)e(-) storage ring. Events containing these decays are selected with a partial reconstruction technique, in which only the high-momentum pi(+/-) from the B decay and the low-momentum pi(-/+) from the D(*-/+) decay are used. We measure the amplitude of the asymmetry to be -0.063+/-0.024(stat)+/-0.014(syst) and compute bounds on |sin((2beta+gamma)|.

Dependable control systems with Internet of Things.

PubMed

Tran, Tri; Ha, Q P

2015-11-01

This paper presents an Internet of Things (IoT)-enabled dependable control system (DepCS) for continuous processes. In a DepCS, an actuator and a transmitter form a regulatory control loop. Each processor inside such actuator and transmitter is designed as a computational platform implementing the feedback control algorithm. The connections between actuators and transmitters via IoT create a reliable backbone for a DepCS. The centralized input-output marshaling system is not required in DepCSs. A state feedback control synthesis method for DepCS applying the self-recovery constraint is presented in the second part of the paper. Copyright © 2015 ISA. Published by Elsevier Ltd. All rights reserved.

Ab initio calculation of the G peak intensity of graphene: Laser-energy and Fermi-energy dependence and importance of quantum interference effects

NASA Astrophysics Data System (ADS)

Reichardt, Sven; Wirtz, Ludger

2017-05-01

We present the results of a diagrammatic, fully ab initio calculation of the G peak intensity of graphene. The flexibility and generality of our approach enables us to go beyond the previous analytical calculations in the low-energy regime. We study the laser and Fermi energy dependence of the G peak intensity and analyze the contributions from resonant and nonresonant electronic transitions. In particular, we explicitly demonstrate the importance of quantum interference and nonresonant states for the G peak process. Our method of analysis and computational concept is completely general and can easily be applied to study other materials as well.

On the Multilevel Solution Algorithm for Markov Chains

NASA Technical Reports Server (NTRS)

Horton, Graham

1997-01-01

We discuss the recently introduced multilevel algorithm for the steady-state solution of Markov chains. The method is based on an aggregation principle which is well established in the literature and features a multiplicative coarse-level correction. Recursive application of the aggregation principle, which uses an operator-dependent coarsening, yields a multi-level method which has been shown experimentally to give results significantly faster than the typical methods currently in use. When cast as a multigrid-like method, the algorithm is seen to be a Galerkin-Full Approximation Scheme with a solution-dependent prolongation operator. Special properties of this prolongation lead to the cancellation of the computationally intensive terms of the coarse-level equations.

Magnetoexcitons and Faraday rotation in single-walled carbon nanotubes and graphene nanoribbons

NASA Astrophysics Data System (ADS)

Have, Jonas; Pedersen, Thomas G.

2018-03-01

The magneto-optical response of single-walled carbon nanotubes (CNTs) and graphene nanoribbons (GNRs) is studied theoretically, including excitonic effects. Both diagonal and nondiagonal response functions are obtained and employed to compute Faraday rotation spectra. For single-walled CNTs in a parallel field, the results show field-dependent splitting of the exciton absorption peaks caused by brightening a dark exciton state. Similarly, for GNRs in a perpendicular magnetic field, we observe a field-dependent shift of the exciton peaks and the emergence of an absorption peak above the energy gap. Results show that excitonic effects play a significant role in the optical response of both materials, particularly for the off-diagonal tensor elements.

Translations on Eastern Europe, Scientific Affairs, Number 590

DTIC Science & Technology

1978-06-28

time amounting to hardly a few percent. S° ’ their numbe* is bv n° *eans small. Attention should be intensi- fy ^ °peratiral analySis of the reasons ...management is increasingly more dependent oa the state of the plant information system and the ability of managers to use it for making appropriate...to follow through and analyze certain aspects of the use of computer equipment in the country and draw a few conclusions and make a few assessments

Computational Simulation of High Energy Density Plasmas

DTIC Science & Technology

2009-10-30

the imploding liner. The PFS depends on a lithium barrier foil slowing the advance of deuterium up the coaxial gun to the corner. There the plasma ...the coaxial gun section, and Figure 4 shows the physical state of the plasma just prior to pinch. Figure 5 shows neutron yield reaching 1014 in this...details the channel geometry between the center cylinder and coaxial gas gun . The deuterium injection starts when the pressure of the deuterium gas in

Fragmentation of mercury compounds under ultraviolet light irradiation

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

Kokkonen, E.; Hautala, L.; Jänkälä, K.

2015-08-21

Ultraviolet light induced photofragmentation of mercury compounds is studied experimentally with electron energy resolved photoelectron-photoion coincidence techniques and theoretically with computational quantum chemical methods. A high resolution photoelectron spectrum using synchrotron radiation is presented. Fragmentation of the molecule is studied subsequent to ionization to the atomic-mercury-like d orbitals. State dependent fragmentation behaviour is presented and specific reactions for dissociation pathways are given. The fragmentation is found to differ distinctly in similar orbitals of different mercury compounds.

Optical Absorption in Molecular Crystals from Time-Dependent Density Functional Theory

DTIC Science & Technology

2017-04-18

fundamental gap but there is little effect on the optical spectra. We therefore believe that the method is robust and can be used for studies of... quantitative DFT- based prediction of excited-state properties in molecu- lar solids.[28, 29] In this approach, one first computes the underlying gas...gradient ap- proximation (GGA). In some cases , the fraction of SR Fock exchange, α, can be determined from first-principles based on satisfaction of

Hardware-Independent Proofs of Numerical Programs

NASA Technical Reports Server (NTRS)

Boldo, Sylvie; Nguyen, Thi Minh Tuyen

2010-01-01

On recent architectures, a numerical program may give different answers depending on the execution hardware and the compilation. Our goal is to formally prove properties about numerical programs that are true for multiple architectures and compilers. We propose an approach that states the rounding error of each floating-point computation whatever the environment. This approach is implemented in the Frama-C platform for static analysis of C code. Small case studies using this approach are entirely and automatically proved

The core structure and recombination energy of a copper screw dislocation: a Peierls study

NASA Astrophysics Data System (ADS)

Szajewski, B. A.; Hunter, A.; Beyerlein, I. J.

2017-09-01

The recombination process of dislocations is central to cross-slip, and transmission through ?3 grain boundaries among other fundamental plastic deformation processes. Despite its importance, a detailed mechanistic understanding remains lacking. We apply a continuous dislocation model, inspired by Peierls and Nabarro, complete with an ab-initio computed ?-surface and continuous units of infinitesimal dislocation slip, towards computing the stress-dependent recombination path of both an isotropic and anisotropic Cu screw dislocation. Under no applied stress, our model reproduces the stacking fault width between Shockley partial dislocations as predicted by discrete linear elasticity. Upon application of a compressive Escaig stress, the two partial dislocations coalesce to a separation of ??. Upon increased loading the edge components of each partial dislocation recede, leaving behind a spread Peierls screw dislocation, indicating the recombined state. We demonstrate that the critical stress required to achieve the recombined state is independent of the shear modulus. Rather the critical recombination stress depends on an energy difference between an unstable fault energy (?) and the intrinsic stacking fault energy (?-?). We report recombination energies of ?W = 0.168 eV/Å and ?W = 0.084 eV/Å, respectively, for the Cu screw dislocation within isotropic and anisotropic media. We develop an analytic model which provides insight into our simulation results which compare favourably with other (similar) models.

LSENS: A General Chemical Kinetics and Sensitivity Analysis Code for homogeneous gas-phase reactions. Part 3: Illustrative test problems

NASA Technical Reports Server (NTRS)

Bittker, David A.; Radhakrishnan, Krishnan

1994-01-01

LSENS, the Lewis General Chemical Kinetics and Sensitivity Analysis Code, has been developed for solving complex, homogeneous, gas-phase chemical kinetics problems and contains sensitivity analysis for a variety of problems, including nonisothermal situations. This report is part 3 of a series of three reference publications that describe LSENS, provide a detailed guide to its usage, and present many example problems. Part 3 explains the kinetics and kinetics-plus-sensitivity analysis problems supplied with LSENS and presents sample results. These problems illustrate the various capabilities of, and reaction models that can be solved by, the code and may provide a convenient starting point for the user to construct the problem data file required to execute LSENS. LSENS is a flexible, convenient, accurate, and efficient solver for chemical reaction problems such as static system; steady, one-dimensional, inviscid flow; reaction behind incident shock wave, including boundary layer correction; and perfectly stirred (highly backmixed) reactor. In addition, the chemical equilibrium state can be computed for the following assigned states: temperature and pressure, enthalpy and pressure, temperature and volume, and internal energy and volume. For static problems the code computes the sensitivity coefficients of the dependent variables and their temporal derivatives with respect to the initial values of the dependent variables and/or the three rate coefficient parameters of the chemical reactions.

Dipole-dipole interaction in cavity QED: The weak-coupling, nondegenerate regime

NASA Astrophysics Data System (ADS)

Donaire, M.; Muñoz-Castañeda, J. M.; Nieto, L. M.

2017-10-01

We compute the energies of the interaction between two atoms placed in the middle of a perfectly reflecting planar cavity, in the weak-coupling nondegenerate regime. Both inhibition and enhancement of the interactions can be obtained by varying the size of the cavity. We derive exact expressions for the dyadic Green's function of the cavity field which mediates the interactions and apply time-dependent quantum perturbation theory in the adiabatic approximation. We provide explicit expressions for the van der Waals potentials of two polarizable atomic dipoles and the electrostatic potential of two induced dipoles. We compute the van der Waals potentials in three different scenarios: two atoms in their ground states, two atoms excited, and two dissimilar atoms with one of them excited. In addition, we calculate the phase-shift rate of the two-atom wave function in each case. The effect of the two-dimensional confinement of the electromagnetic field on the dipole-dipole interactions is analyzed. This effect depends on the atomic polarization. For dipole moments oriented parallel to the cavity plates, both the electrostatic and the van der Waals interactions are exponentially suppressed for values of the cavity width much less than the interatomic distance, whereas for values of the width close to the interatomic distance, the strength of both interactions is higher than their values in the absence of cavity. For dipole moments perpendicular to the plates, the strength of the van der Waals interaction decreases for values of the cavity width close to the interatomic distance, while it increases for values of the width much less than the interatomic distance with respect to its strength in the absence of cavity. We illustrate these effects by computing the dipole-dipole interactions between two alkali atoms in circular Rydberg states.

LSENS, A General Chemical Kinetics and Sensitivity Analysis Code for Homogeneous Gas-Phase Reactions. Part 2; Code Description and Usage

NASA Technical Reports Server (NTRS)

Radhakrishnan, Krishnan; Bittker, David A.

1994-01-01

LSENS, the Lewis General Chemical Kinetics and Sensitivity Analysis Code, has been developed for solving complex, homogeneous, gas-phase chemical kinetics problems and contains sensitivity analysis for a variety of problems, including nonisothermal situations. This report is part II of a series of three reference publications that describe LSENS, provide a detailed guide to its usage, and present many example problems. Part II describes the code, how to modify it, and its usage, including preparation of the problem data file required to execute LSENS. Code usage is illustrated by several example problems, which further explain preparation of the problem data file and show how to obtain desired accuracy in the computed results. LSENS is a flexible, convenient, accurate, and efficient solver for chemical reaction problems such as static system; steady, one-dimensional, inviscid flow; reaction behind incident shock wave, including boundary layer correction; and perfectly stirred (highly backmixed) reactor. In addition, the chemical equilibrium state can be computed for the following assigned states: temperature and pressure, enthalpy and pressure, temperature and volume, and internal energy and volume. For static problems the code computes the sensitivity coefficients of the dependent variables and their temporal derivatives with respect to the initial values of the dependent variables and/or the three rate coefficient parameters of the chemical reactions. Part I (NASA RP-1328) derives the governing equations and describes the numerical solution procedures for the types of problems that can be solved by LSENS. Part III (NASA RP-1330) explains the kinetics and kinetics-plus-sensitivity-analysis problems supplied with LSENS and presents sample results.

Low-lying excited states by constrained DFT.

PubMed

Ramos, Pablo; Pavanello, Michele

2018-04-14

Exploiting the machinery of Constrained Density Functional Theory (CDFT), we propose a variational method for calculating low-lying excited states of molecular systems. We dub this method eXcited CDFT (XCDFT). Excited states are obtained by self-consistently constraining a user-defined population of electrons, N c , in the virtual space of a reference set of occupied orbitals. By imposing this population to be N c = 1.0, we computed the first excited state of 15 molecules from a test set. Our results show that XCDFT achieves an accuracy in the predicted excitation energy only slightly worse than linear-response time-dependent DFT (TDDFT), but without incurring into problems of variational collapse typical of the more commonly adopted ΔSCF method. In addition, we selected a few challenging processes to test the limits of applicability of XCDFT. We find that in contrast to TDDFT, XCDFT is capable of reproducing energy surfaces featuring conical intersections (azobenzene and H 3 ) with correct topology and correct overall energetics also away from the intersection. Venturing to condensed-phase systems, XCDFT reproduces the TDDFT solvatochromic shift of benzaldehyde when it is embedded by a cluster of water molecules. Thus, we find XCDFT to be a competitive method among single-reference methods for computations of excited states in terms of time to solution, rate of convergence, and accuracy of the result.

Linear and nonlinear dynamo properties of time-dependent ABC flows

NASA Astrophysics Data System (ADS)

Brummell, N. H.; Cattaneo, F.; Tobias, S. M.

2001-04-01

The linear and nonlinear dynamo properties of a class of periodically forced flows is considered. The forcing functions are chosen to drive, in the absence of magnetic effects (kinematic regime), a time-dependent version of the ABC flow with A= B= C=1. The time-dependence consists of a harmonic displacement of the origin along the line x= y= z=1 with amplitude ɛ and frequency Ω. The finite-time Lyapunov exponents are computed for several values of ɛ and Ω. It is found that for values of these parameters near unity chaotic streamlines occupy most of the volume. In this parameter range, and for moderate kinetic and magnetic Reynolds numbers, the basic flow is both hydrodynamically and hydromagnetically unstable. However, the dynamo instability has a higher growth rate than the hydrodynamic one, so that the nonlinear regime can be reached with negligible departures from the basic ABC flow. In the nonlinear regime, two distinct classes of behaviour are observed. In one, the exponential growth of the magnetic field saturates and the dynamo settles to a stationary state whereby the magnetic energy is maintained indefinitely. In the other the velocity field evolves to a nondynamo state and the magnetic field, following an initial amplification, decays to zero. The transition from the dynamo to the nondynamo state can be mediated by the hydrodynamic instability or by magnetic perturbations. The properties of the ensuing nonlinear dynamo states are investigated for different parameter values. The implications for a general theory of nonlinear dynamos are discussed.

Sub-Second Parallel State Estimation

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

Chen, Yousu; Rice, Mark J.; Glaesemann, Kurt R.

This report describes the performance of Pacific Northwest National Laboratory (PNNL) sub-second parallel state estimation (PSE) tool using the utility data from the Bonneville Power Administrative (BPA) and discusses the benefits of the fast computational speed for power system applications. The test data were provided by BPA. They are two-days’ worth of hourly snapshots that include power system data and measurement sets in a commercial tool format. These data are extracted out from the commercial tool box and fed into the PSE tool. With the help of advanced solvers, the PSE tool is able to solve each BPA hourly statemore » estimation problem within one second, which is more than 10 times faster than today’s commercial tool. This improved computational performance can help increase the reliability value of state estimation in many aspects: (1) the shorter the time required for execution of state estimation, the more time remains for operators to take appropriate actions, and/or to apply automatic or manual corrective control actions. This increases the chances of arresting or mitigating the impact of cascading failures; (2) the SE can be executed multiple times within time allowance. Therefore, the robustness of SE can be enhanced by repeating the execution of the SE with adaptive adjustments, including removing bad data and/or adjusting different initial conditions to compute a better estimate within the same time as a traditional state estimator’s single estimate. There are other benefits with the sub-second SE, such as that the PSE results can potentially be used in local and/or wide-area automatic corrective control actions that are currently dependent on raw measurements to minimize the impact of bad measurements, and provides opportunities to enhance the power grid reliability and efficiency. PSE also can enable other advanced tools that rely on SE outputs and could be used to further improve operators’ actions and automated controls to mitigate effects of severe events on the grid. The power grid continues to grow and the number of measurements is increasing at an accelerated rate due to the variety of smart grid devices being introduced. A parallel state estimation implementation will have better performance than traditional, sequential state estimation by utilizing the power of high performance computing (HPC). This increased performance positions parallel state estimators as valuable tools for operating the increasingly more complex power grid.« less

Breaking Symmetry in Time-Dependent Electronic Structure Theory to Describe Spectroscopic Properties of Non-Collinear and Chiral Molecules

NASA Astrophysics Data System (ADS)

Goings, Joshua James

Time-dependent electronic structure theory has the power to predict and probe the ways electron dynamics leads to useful phenomena and spectroscopic data. Here we report several advances and extensions of broken-symmetry time-dependent electronic structure theory in order to capture the flexibility required to describe non-equilibrium spin dynamics, as well as electron dynamics for chiroptical properties and vibrational effects. In the first half, we begin by discussing the generalization of self-consistent field methods to the so-called two-component structure in order to capture non-collinear spin states. This means that individual electrons are allowed to take a superposition of spin-1/2 projection states, instead of being constrained to either spin-up or spin-down. The system is no longer a spin eigenfunction, and is known a a spin-symmetry broken wave function. This flexibility to break spin symmetry may lead to variational instabilities in the approximate wave function, and we discuss how these may be overcome. With a stable non-collinear wave function in hand, we then discuss how to obtain electronic excited states from the non-collinear reference, along with associated challenges in their physical interpretation. Finally, we extend the two-component methods to relativistic Hamiltonians, which is the proper setting for describing spin-orbit driven phenomena. We describe the first implementation of the explicit time propagation of relativistic two-component methods and how this may be used to capture spin-forbidden states in electronic absorption spectra. In the second half, we describe the extension of explicitly time-propagated wave functions to the simulation of chiroptical properties, namely circular dichroism (CD) spectra of chiral molecules. Natural circular dichroism, that is, CD in the absence of magnetic fields, originates in the broken parity symmetry of chiral molecules. This proves to be an efficient method for computing circular dichroism spectra for high density-of-states chiral molecules. Next, we explore the impact of allowing nuclear motion on electronic absorption spectra within the context of mixed quantum-classical dynamics. We show that nuclear motion modulates the electronic response, and this gives rise to infrared absorption as well as Raman scattering phenomena in the computed dynamic polarizability. Finally, we explore the accuracy of several perturbative approximations to the equation-of-motion coupled-cluster methods for the efficient and accurate prediction of electronic absorption spectra.

Discrete Adjoint Sensitivity Analysis of Hybrid Dynamical Systems With Switching [Discrete Adjoint Sensitivity Analysis of Hybrid Dynamical Systems

DOE PAGES

Zhang, Hong; Abhyankar, Shrirang; Constantinescu, Emil; ...

2017-01-24

Sensitivity analysis is an important tool for describing power system dynamic behavior in response to parameter variations. It is a central component in preventive and corrective control applications. The existing approaches for sensitivity calculations, namely, finite-difference and forward sensitivity analysis, require a computational effort that increases linearly with the number of sensitivity parameters. In this paper, we investigate, implement, and test a discrete adjoint sensitivity approach whose computational effort is effectively independent of the number of sensitivity parameters. The proposed approach is highly efficient for calculating sensitivities of larger systems and is consistent, within machine precision, with the function whosemore » sensitivity we are seeking. This is an essential feature for use in optimization applications. Moreover, our approach includes a consistent treatment of systems with switching, such as dc exciters, by deriving and implementing the adjoint jump conditions that arise from state-dependent and time-dependent switchings. The accuracy and the computational efficiency of the proposed approach are demonstrated in comparison with the forward sensitivity analysis approach. In conclusion, this paper focuses primarily on the power system dynamics, but the approach is general and can be applied to hybrid dynamical systems in a broader range of fields.« less

Discrete Adjoint Sensitivity Analysis of Hybrid Dynamical Systems With Switching [Discrete Adjoint Sensitivity Analysis of Hybrid Dynamical Systems

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

Zhang, Hong; Abhyankar, Shrirang; Constantinescu, Emil

Sensitivity analysis is an important tool for describing power system dynamic behavior in response to parameter variations. It is a central component in preventive and corrective control applications. The existing approaches for sensitivity calculations, namely, finite-difference and forward sensitivity analysis, require a computational effort that increases linearly with the number of sensitivity parameters. In this paper, we investigate, implement, and test a discrete adjoint sensitivity approach whose computational effort is effectively independent of the number of sensitivity parameters. The proposed approach is highly efficient for calculating sensitivities of larger systems and is consistent, within machine precision, with the function whosemore » sensitivity we are seeking. This is an essential feature for use in optimization applications. Moreover, our approach includes a consistent treatment of systems with switching, such as dc exciters, by deriving and implementing the adjoint jump conditions that arise from state-dependent and time-dependent switchings. The accuracy and the computational efficiency of the proposed approach are demonstrated in comparison with the forward sensitivity analysis approach. In conclusion, this paper focuses primarily on the power system dynamics, but the approach is general and can be applied to hybrid dynamical systems in a broader range of fields.« less

Order and chaos in the one-dimensional ϕ4 model: N-dependence and the Second Law of Thermodynamics

NASA Astrophysics Data System (ADS)

Hoover, William Graham; Aoki, Kenichiro

2017-08-01

We revisit the equilibrium one-dimensional ϕ4 model from the dynamical systems point of view. We find an infinite number of periodic orbits which are computationally stable. At the same time some of the orbits are found to exhibit positive Lyapunov exponents! The periodic orbits confine every particle in a periodic chain to trace out either the same or a mirror-image trajectory in its two-dimensional phase space. These ;computationally stable; sets of pairs of single-particle orbits are either symmetric or antisymmetric to the very last computational bit. In such a periodic chain the odd-numbered and even-numbered particles' coordinates and momenta are either identical or differ only in sign. ;Positive Lyapunov exponents; can and do result if an infinitesimal perturbation breaking a perfect two-dimensional antisymmetry is introduced so that the motion expands into a four-dimensional phase space. In that extended space a positive exponent results. We formulate a standard initial condition for the investigation of the microcanonical chaotic number dependence of the model. We speculate on the uniqueness of the model's chaotic sea and on the connection of such collections of deterministic and time-reversible states to the Second Law of Thermodynamics.

Theoretical study of the potential energy surfaces and dynamics of CaNC/CaCN

NASA Astrophysics Data System (ADS)

Nanbu, Shinkoh; Minamino, Satoshi; Aoyagi, Mutsumi

1997-05-01

Potential energy surfaces for the ground and two low-lying electronically excited states of CaNC/CaCN, are calculated using the ab initio molecular orbital (MO) configuration interaction (CI) method. The absorption and emission spectra of the system are computed by performing time-dependent quantum dynamical calculations on these surfaces. The most stable geometries for the two lowest lying 12Σ+ and 12Π electronic states correspond to the calcium isocyanide (CaNC) structure. These two states are characterized by ionic bonding and the potential energy curves along the bending coordinate are relatively isotropic. The result of our wave packet dynamics shows that the characteristics of the experimental spectra observed by the laser-induced fluorescence spectroscopy can be explained by the Renner-Teller splitting.

Structure and Dynamics of the Solar Corona

NASA Technical Reports Server (NTRS)

Schnack, D. D.

1994-01-01

Advanced computational techniques were used to study solar coronal heating and coronal mass ejections. A three dimensional, time dependent resistive magnetohydrodynamic code was used to study the dynamic response of a model corona to continuous, slow, random magnetic footpoint displacements in the photosphere. Three dimensional numerical simulations of the response of the corona to simple smooth braiding flows in the photosphere were calculated to illustrate and understand the spontaneous formation of current filaments. Two dimensional steady state helmet streamer configurations were obtained by determining the time asymptotic state of the interaction of an initially one dimensinal transponic solar wind with a spherical potential dipole field. The disruption of the steady state helmet streamer configuration was studied as a response to shearing of the magnetic footpoints of the closed field lines under the helmet.

Impact of the Topological Surface State on the Thermoelectric Transport in Sb2Te3 Thin Films.

PubMed

Hinsche, Nicki F; Zastrow, Sebastian; Gooth, Johannes; Pudewill, Laurens; Zierold, Robert; Rittweger, Florian; Rauch, Tomáš; Henk, Jürgen; Nielsch, Kornelius; Mertig, Ingrid

2015-04-28

Ab initio electronic structure calculations based on density functional theory and tight-binding methods for the thermoelectric properties of p-type Sb2Te3 films are presented. The thickness-dependent electrical conductivity and the thermopower are computed in the diffusive limit of transport based on the Boltzmann equation. Contributions of the bulk and the surface to the transport coefficients are separated, which enables to identify a clear impact of the topological surface state on the thermoelectric properties. When the charge carrier concentration is tuned, a crossover between a surface-state-dominant and a Fuchs-Sondheimer transport regime is achieved. The calculations are corroborated by thermoelectric transport measurements on Sb2Te3 films grown by atomic layer deposition.

Eigenvalue assignment by minimal state-feedback gain in LTI multivariable systems

NASA Astrophysics Data System (ADS)

Ataei, Mohammad; Enshaee, Ali

2011-12-01

In this article, an improved method for eigenvalue assignment via state feedback in the linear time-invariant multivariable systems is proposed. This method is based on elementary similarity operations, and involves mainly utilisation of vector companion forms, and thus is very simple and easy to implement on a digital computer. In addition to the controllable systems, the proposed method can be applied for the stabilisable ones and also systems with linearly dependent inputs. Moreover, two types of state-feedback gain matrices can be achieved by this method: (1) the numerical one, which is unique, and (2) the parametric one, in which its parameters are determined in order to achieve a gain matrix with minimum Frobenius norm. The numerical examples are presented to demonstrate the advantages of the proposed method.

Symmetric quantum fully homomorphic encryption with perfect security

NASA Astrophysics Data System (ADS)

Liang, Min

2013-12-01

Suppose some data have been encrypted, can you compute with the data without decrypting them? This problem has been studied as homomorphic encryption and blind computing. We consider this problem in the context of quantum information processing, and present the definitions of quantum homomorphic encryption (QHE) and quantum fully homomorphic encryption (QFHE). Then, based on quantum one-time pad (QOTP), we construct a symmetric QFHE scheme, where the evaluate algorithm depends on the secret key. This scheme permits any unitary transformation on any -qubit state that has been encrypted. Compared with classical homomorphic encryption, the QFHE scheme has perfect security. Finally, we also construct a QOTP-based symmetric QHE scheme, where the evaluate algorithm is independent of the secret key.

Electric dipole polarizability from first principles calculations

DOE PAGES

Miorelli, M.; Bacca, S.; Barnea, N.; ...

2016-09-19

The electric dipole polarizability quantifies the low-energy behavior of the dipole strength and is related to critical observables such as the radii of the proton and neutron distributions. Its computation is challenging because most of the dipole strength lies in the scattering continuum. In our paper we combine integral transforms with the coupled-cluster method and compute the dipole polarizability using bound-state techniques. Furthermore, employing different interactions from chiral effective field theory, we confirm the strong correlation between the dipole polarizability and the charge radius, and study its dependence on three-nucleon forces. Finally, we find good agreement with data for themore » 4He, 40Ca, and 16O nuclei, and predict the dipole polarizability for the rare nucleus 22O.« less

Information Leakage Analysis by Abstract Interpretation

NASA Astrophysics Data System (ADS)

Zanioli, Matteo; Cortesi, Agostino

Protecting the confidentiality of information stored in a computer system or transmitted over a public network is a relevant problem in computer security. The approach of information flow analysis involves performing a static analysis of the program with the aim of proving that there will not be leaks of sensitive information. In this paper we propose a new domain that combines variable dependency analysis, based on propositional formulas, and variables' value analysis, based on polyhedra. The resulting analysis is strictly more accurate than the state of the art abstract interpretation based analyses for information leakage detection. Its modular construction allows to deal with the tradeoff between efficiency and accuracy by tuning the granularity of the abstraction and the complexity of the abstract operators.

38 CFR 3.260 - Computation of income.

Code of Federal Regulations, 2014 CFR

2014-07-01

... Pension, Compensation, and Dependency and Indemnity Compensation Dependency, Income and Estate § 3.260 Computation of income. For entitlement to pension or dependency and indemnity compensation, income will be... is doubt as to the amount of the anticipated income, pension or dependency and indemnity compensation...

38 CFR 3.260 - Computation of income.

Code of Federal Regulations, 2013 CFR

2013-07-01

... Pension, Compensation, and Dependency and Indemnity Compensation Dependency, Income and Estate § 3.260 Computation of income. For entitlement to pension or dependency and indemnity compensation, income will be... is doubt as to the amount of the anticipated income, pension or dependency and indemnity compensation...

38 CFR 3.260 - Computation of income.

Code of Federal Regulations, 2011 CFR

2011-07-01

... Pension, Compensation, and Dependency and Indemnity Compensation Dependency, Income and Estate § 3.260 Computation of income. For entitlement to pension or dependency and indemnity compensation, income will be... is doubt as to the amount of the anticipated income, pension or dependency and indemnity compensation...

38 CFR 3.260 - Computation of income.

Code of Federal Regulations, 2012 CFR

2012-07-01

... Pension, Compensation, and Dependency and Indemnity Compensation Dependency, Income and Estate § 3.260 Computation of income. For entitlement to pension or dependency and indemnity compensation, income will be... is doubt as to the amount of the anticipated income, pension or dependency and indemnity compensation...

38 CFR 3.260 - Computation of income.

Code of Federal Regulations, 2010 CFR

2010-07-01

... Pension, Compensation, and Dependency and Indemnity Compensation Dependency, Income and Estate § 3.260 Computation of income. For entitlement to pension or dependency and indemnity compensation, income will be... is doubt as to the amount of the anticipated income, pension or dependency and indemnity compensation...

Parametric Study of a YAV-8B Harrier in Ground Effect Using Time-Dependent Navier-Stokes Computations

NASA Technical Reports Server (NTRS)

Shishir, Pandya; Chaderjian, Neal; Ahmad, Jsaim; Kwak, Dochan (Technical Monitor)

2001-01-01

Flow simulations using the time-dependent Navier-Stokes equations remain a challenge for several reasons. Principal among them are the difficulty to accurately model complex flows, and the time needed to perform the computations. A parametric study of such complex problems is not considered practical due to the large cost associated with computing many time-dependent solutions. The computation time for each solution must be reduced in order to make a parametric study possible. With successful reduction of computation time, the issue of accuracy, and appropriateness of turbulence models will become more tractable.

High-fidelity spin measurement on the nitrogen-vacancy center

NASA Astrophysics Data System (ADS)

Hanks, Michael; Trupke, Michael; Schmiedmayer, Jörg; Munro, William J.; Nemoto, Kae

2017-10-01

Nitrogen-vacancy (NV) centers in diamond are versatile candidates for many quantum information processing tasks, ranging from quantum imaging and sensing through to quantum communication and fault-tolerant quantum computers. Critical to almost every potential application is an efficient mechanism for the high fidelity readout of the state of the electronic and nuclear spins. Typically such readout has been achieved through an optically resonant fluorescence measurement, but the presence of decay through a meta-stable state will limit its efficiency to the order of 99%. While this is good enough for many applications, it is insufficient for large scale quantum networks and fault-tolerant computational tasks. Here we explore an alternative approach based on dipole induced transparency (state-dependent reflection) in an NV center cavity QED system, using the most recent knowledge of the NV center’s parameters to determine its feasibility, including the decay channels through the meta-stable subspace and photon ionization. We find that single-shot measurements above fault-tolerant thresholds should be available in the strong coupling regime for a wide range of cavity-center cooperativities, using a majority voting approach utilizing single photon detection. Furthermore, extremely high fidelity measurements are possible using weak optical pulses.

‘My Virtual Dream’: Collective Neurofeedback in an Immersive Art Environment

PubMed Central

Kovacevic, Natasha; Ritter, Petra; Tays, William; Moreno, Sylvain; McIntosh, Anthony Randal

2015-01-01

While human brains are specialized for complex and variable real world tasks, most neuroscience studies reduce environmental complexity, which limits the range of behaviours that can be explored. Motivated to overcome this limitation, we conducted a large-scale experiment with electroencephalography (EEG) based brain-computer interface (BCI) technology as part of an immersive multi-media science-art installation. Data from 523 participants were collected in a single night. The exploratory experiment was designed as a collective computer game where players manipulated mental states of relaxation and concentration with neurofeedback targeting modulation of relative spectral power in alpha and beta frequency ranges. Besides validating robust time-of-night effects, gender differences and distinct spectral power patterns for the two mental states, our results also show differences in neurofeedback learning outcome. The unusually large sample size allowed us to detect unprecedented speed of learning changes in the power spectrum (~ 1 min). Moreover, we found that participants' baseline brain activity predicted subsequent neurofeedback beta training, indicating state-dependent learning. Besides revealing these training effects, which are relevant for BCI applications, our results validate a novel platform engaging art and science and fostering the understanding of brains under natural conditions. PMID:26154513

Abstract quantum computing machines and quantum computational logics

NASA Astrophysics Data System (ADS)

Chiara, Maria Luisa Dalla; Giuntini, Roberto; Sergioli, Giuseppe; Leporini, Roberto

2016-06-01

Classical and quantum parallelism are deeply different, although it is sometimes claimed that quantum Turing machines are nothing but special examples of classical probabilistic machines. We introduce the concepts of deterministic state machine, classical probabilistic state machine and quantum state machine. On this basis, we discuss the question: To what extent can quantum state machines be simulated by classical probabilistic state machines? Each state machine is devoted to a single task determined by its program. Real computers, however, behave differently, being able to solve different kinds of problems. This capacity can be modeled, in the quantum case, by the mathematical notion of abstract quantum computing machine, whose different programs determine different quantum state machines. The computations of abstract quantum computing machines can be linguistically described by the formulas of a particular form of quantum logic, termed quantum computational logic.

The Role of Parents and Related Factors on Adolescent Computer Use

PubMed Central

Epstein, Jennifer A.

2012-01-01

Background Research suggested the importance of parents on their adolescents’ computer activity. Spending too much time on the computer for recreational purposes in particular has been found to be related to areas of public health concern in children/adolescents, including obesity and substance use. Design and Methods The goal of the research was to determine the association between recreational computer use and potentially linked factors (parental monitoring, social influences to use computers including parents, age of first computer use, self-control, and particular internet activities). Participants (aged 13-17 years and residing in the United States) were recruited via the Internet to complete an anonymous survey online using a survey tool. The target sample of 200 participants who completed the survey was achieved. The sample’s average age was 16 and was 63% girls. Results A set of regressions with recreational computer use as dependent variables were run. Conclusions Less parental monitoring, younger age at first computer use, listening or downloading music from the internet more frequently, using the internet for educational purposes less frequently, and parent’s use of the computer for pleasure were related to spending a greater percentage of time on non-school computer use. These findings suggest the importance of parental monitoring and parental computer use on their children’s own computer use, and the influence of some internet activities on adolescent computer use. Finally, programs aimed at parents to help them increase the age when their children start using computers and learn how to place limits on recreational computer use are needed. PMID:25170449

Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)

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

Grimme, Stefan, E-mail: grimme@thch.uni-bonn.de; Bannwarth, Christoph

2016-08-07

The computational bottleneck of the extremely fast simplified Tamm-Dancoff approximated (sTDA) time-dependent density functional theory procedure [S. Grimme, J. Chem. Phys. 138, 244104 (2013)] for the computation of electronic spectra for large systems is the determination of the ground state Kohn-Sham orbitals and eigenvalues. This limits such treatments to single structures with a few hundred atoms and hence, e.g., sampling along molecular dynamics trajectories for flexible systems or the calculation of chromophore aggregates is often not possible. The aim of this work is to solve this problem by a specifically designed semi-empirical tight binding (TB) procedure similar to the wellmore » established self-consistent-charge density functional TB scheme. The new special purpose method provides orbitals and orbital energies of hybrid density functional character for a subsequent and basically unmodified sTDA procedure. Compared to many previous semi-empirical excited state methods, an advantage of the ansatz is that a general eigenvalue problem in a non-orthogonal, extended atomic orbital basis is solved and therefore correct occupied/virtual orbital energy splittings as well as Rydberg levels are obtained. A key idea for the success of the new model is that the determination of atomic charges (describing an effective electron-electron interaction) and the one-particle spectrum is decoupled and treated by two differently parametrized Hamiltonians/basis sets. The three-diagonalization-step composite procedure can routinely compute broad range electronic spectra (0-8 eV) within minutes of computation time for systems composed of 500-1000 atoms with an accuracy typical of standard time-dependent density functional theory (0.3-0.5 eV average error). An easily extendable parametrization based on coupled-cluster and density functional computed reference data for the elements H–Zn including transition metals is described. The accuracy of the method termed sTDA-xTB is first benchmarked for vertical excitation energies of open- and closed-shell systems in comparison to other semi-empirical methods and applied to exemplary problems in electronic spectroscopy. As side products of the development, a robust and efficient valence electron TB method for the accurate determination of atomic charges as well as a more accurate calculation scheme of dipole rotatory strengths within the Tamm-Dancoff approximation is proposed.« less

Electron-impact vibrational relaxation in high-temperature nitrogen

NASA Technical Reports Server (NTRS)

Lee, Jong-Hun

1992-01-01

Vibrational relaxation process of N2 molecules by electron-impact is examined for the future planetary entry environments. Multiple-quantum transitions from excited states to higher/lower states are considered for the electronic ground state of the nitrogen molecule N2 (X 1Sigma-g(+)). Vibrational excitation and deexcitation rate coefficients obtained by computational quantum chemistry are incorporated into the 'diffusion model' to evaluate the time variations of vibrational number densities of each energy state and total vibrational energy. Results show a non-Boltzmann distribution of number densities at the earlier stage of relaxation, which in turn suppresses the equilibrium process but affects little the time variation of total vibrational energy. An approximate rate equation and a corresponding relaxation time from the excited states, compatible with the system of flow conservation equations, are derived. The relaxation time from the excited states indicates the weak dependency of the initial vibrational temperature. The empirical curve-fit formula for the improved e-V relaxation time is obtained.

Electronic Band Structure of Helical Polyisocyanides.

PubMed

Champagne, Benoît; Liégeois, Vincent; Fripiat, Joseph G; Harris, Frank E

2017-10-19

Restricted Hartree-Fock computations are reported for a methyl isocyanide polymer (repeating unit -C═N-CH 3 ), whose most stable conformation is expected to be a helical chain. The computations used a standard contracted Gaussian orbital set at the computational levels STO-3G, 3-21G, 6-31G, and 6-31G**, and studies were made for two line-group configurations motivated by earlier work and by studies of space-filling molecular models: (1) A structure of line-group symmetry L9 5 , containing a 9-fold screw axis with atoms displaced in the axial direction by 5/9 times the lattice constant, and (2) a structure of symmetry L4 1 that had been proposed, containing a 4-fold screw axis with translation by 1/4 of the lattice constant. Full use of the line-group symmetry was employed to cause most of the computational complexity to depend only on the size of the asymmetric repeating unit. Data reported include computed bond properties, atomic charge distribution, longitudinal polarizability, band structure, and the convoluted density of states. Most features of the description were found to be insensitive to the level of computational approximation. The work also illustrates the importance of exploiting line-group symmetry to extend the range of polymer structural problems that can be treated computationally.

Computational study of pH-dependent oligomerization and ligand binding in Alt a 1, a highly allergenic protein with a unique fold

NASA Astrophysics Data System (ADS)

Garrido-Arandia, María; Bretones, Jorge; Gómez-Casado, Cristina; Cubells, Nuria; Díaz-Perales, Araceli; Pacios, Luis F.

2016-05-01

Alt a 1 is a highly allergenic protein from Alternaria fungi responsible for several respiratory diseases. Its crystal structure revealed a unique β-barrel fold that defines a new family exclusive to fungi and forms a symmetrical dimer in a butterfly-like shape as well as tetramers. Its biological function is as yet unknown but its localization in cell wall of Alternaria spores and its interactions in the onset of allergy reactions point to a function to transport ligands. However, at odds with binding features in β-barrel proteins, monomeric Alt a 1 seems unable to harbor ligands because the barrel is too narrow. Tetrameric Alt a 1 is able to bind the flavonoid quercetin, yet the stability of the aggregate and the own ligand binding are pH-dependent. At pH 6.5, which Alt a 1 would meet when secreted by spores in bronchial epithelium, tetramer-quercetin complex is stable. At pH 5.5, which Alt a 1 would meet in apoplast when infecting plants, the complex breaks down. By means of a combined computational study that includes docking calculations, empirical p Ka estimates, Poisson-Boltzmann electrostatic potentials, and Molecular Dynamics simulations, we identified a putative binding site at the dimeric interface between subunits in tetramer. We propose an explanation on the pH-dependence of both oligomerization states and protein-ligand affinity of Alt a 1 in terms of electrostatic variations associated to distinct protonation states at different pHs. The uniqueness of this singular protein can thus be tracked in the combination of all these features.

Computational study of pH-dependent oligomerization and ligand binding in Alt a 1, a highly allergenic protein with a unique fold.

PubMed

Garrido-Arandia, María; Bretones, Jorge; Gómez-Casado, Cristina; Cubells, Nuria; Díaz-Perales, Araceli; Pacios, Luis F

2016-05-01

Alt a 1 is a highly allergenic protein from Alternaria fungi responsible for several respiratory diseases. Its crystal structure revealed a unique β-barrel fold that defines a new family exclusive to fungi and forms a symmetrical dimer in a butterfly-like shape as well as tetramers. Its biological function is as yet unknown but its localization in cell wall of Alternaria spores and its interactions in the onset of allergy reactions point to a function to transport ligands. However, at odds with binding features in β-barrel proteins, monomeric Alt a 1 seems unable to harbor ligands because the barrel is too narrow. Tetrameric Alt a 1 is able to bind the flavonoid quercetin, yet the stability of the aggregate and the own ligand binding are pH-dependent. At pH 6.5, which Alt a 1 would meet when secreted by spores in bronchial epithelium, tetramer-quercetin complex is stable. At pH 5.5, which Alt a 1 would meet in apoplast when infecting plants, the complex breaks down. By means of a combined computational study that includes docking calculations, empirical pKa estimates, Poisson-Boltzmann electrostatic potentials, and Molecular Dynamics simulations, we identified a putative binding site at the dimeric interface between subunits in tetramer. We propose an explanation on the pH-dependence of both oligomerization states and protein-ligand affinity of Alt a 1 in terms of electrostatic variations associated to distinct protonation states at different pHs. The uniqueness of this singular protein can thus be tracked in the combination of all these features.

A comprehensive computational human lung model incorporating inter-acinar dependencies: Application to spontaneous breathing and mechanical ventilation.

PubMed

Roth, Christian J; Ismail, Mahmoud; Yoshihara, Lena; Wall, Wolfgang A

2017-01-01

In this article, we propose a comprehensive computational model of the entire respiratory system, which allows simulating patient-specific lungs under different ventilation scenarios and provides a deeper insight into local straining and stressing of pulmonary acini. We include novel 0D inter-acinar linker elements to respect the interplay between neighboring alveoli, an essential feature especially in heterogeneously distended lungs. The model is applicable to healthy and diseased patient-specific lung geometries. Presented computations in this work are based on a patient-specific lung geometry obtained from computed tomography data and composed of 60,143 conducting airways, 30,072 acini, and 140,135 inter-acinar linkers. The conducting airways start at the trachea and end before the respiratory bronchioles. The acini are connected to the conducting airways via terminal airways and to each other via inter-acinar linkers forming a fully coupled anatomically based respiratory model. Presented numerical examples include simulation of breathing during a spirometry-like test, measurement of a quasi-static pressure-volume curve using a supersyringe maneuver, and volume-controlled mechanical ventilation. The simulations show that our model incorporating inter-acinar dependencies successfully reproduces physiological results in healthy and diseased states. Moreover, within these scenarios, a deeper insight into local pressure, volume, and flow rate distribution in the human lung is investigated and discussed. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

Corticostriatal Divergent Function in Determining the Temporal and Spatial Properties of Motor Tics

PubMed Central

Israelashvili, Michal

2015-01-01

Striatal disinhibition leads to the formation of motor tics resembling those expressed during Tourette syndrome and other tic disorders. The spatial properties of these tics are dependent on the location of the focal disinhibition within the striatum; however, the factors affecting the temporal properties of tic expression are still unknown. Here, we used microstimulation within the motor cortex of freely behaving rats before and after striatal disinhibition to explore the factors underlying the timing of individual tics. Cortical activation determined the timing of individual tics via an accumulation process of inputs that was dependent on the frequency and amplitude of the inputs. The resulting tics and their neuronal representation within the striatum were highly stereotypic and independent of the cortical activity properties. The generation of tics was limited by absolute and relative tic refractory periods that were derived from an internal striatal state. Thus, the precise time of the tic expression depends on the interaction between the summation of incoming excitatory inputs to the striatum and the timing of the previous tic. A data-driven computational model of corticostriatal function closely replicated the temporal properties of tic generation and enabled the prediction of tic timing based on incoming cortical activity and tic history. These converging experimental and computational findings suggest a clear functional dichotomy within the corticostriatal network, pointing to disparate temporal (cortical) versus spatial (striatal) encoding. Thus, the abnormal striatal inhibition typical of Tourette syndrome and other tic disorders results in tics due to cortical activation of the abnormal striatal network. SIGNIFICANCE STATEMENT The factors underlying the temporal properties of tics expressed in Tourette syndrome and other tic disorders have eluded clinicians and scientists for decades. In this study, we highlight the key role of corticostriatal activity in determining the timing of individual tics. We found that cortical activation determined the timing of tics but did not determine their form. A data-driven computational model of the corticostriatal network closely replicated the temporal properties of tic generation and enabled the prediction of tic timing based on incoming cortical activity and tic history. This study thus shows that, although tics originate in the striatum, their timing depends on the interplay between incoming excitatory corticostriatal inputs and the internal striatal state. PMID:26674861

Corticostriatal Divergent Function in Determining the Temporal and Spatial Properties of Motor Tics.

PubMed

Israelashvili, Michal; Bar-Gad, Izhar

2015-12-16

Striatal disinhibition leads to the formation of motor tics resembling those expressed during Tourette syndrome and other tic disorders. The spatial properties of these tics are dependent on the location of the focal disinhibition within the striatum; however, the factors affecting the temporal properties of tic expression are still unknown. Here, we used microstimulation within the motor cortex of freely behaving rats before and after striatal disinhibition to explore the factors underlying the timing of individual tics. Cortical activation determined the timing of individual tics via an accumulation process of inputs that was dependent on the frequency and amplitude of the inputs. The resulting tics and their neuronal representation within the striatum were highly stereotypic and independent of the cortical activity properties. The generation of tics was limited by absolute and relative tic refractory periods that were derived from an internal striatal state. Thus, the precise time of the tic expression depends on the interaction between the summation of incoming excitatory inputs to the striatum and the timing of the previous tic. A data-driven computational model of corticostriatal function closely replicated the temporal properties of tic generation and enabled the prediction of tic timing based on incoming cortical activity and tic history. These converging experimental and computational findings suggest a clear functional dichotomy within the corticostriatal network, pointing to disparate temporal (cortical) versus spatial (striatal) encoding. Thus, the abnormal striatal inhibition typical of Tourette syndrome and other tic disorders results in tics due to cortical activation of the abnormal striatal network. The factors underlying the temporal properties of tics expressed in Tourette syndrome and other tic disorders have eluded clinicians and scientists for decades. In this study, we highlight the key role of corticostriatal activity in determining the timing of individual tics. We found that cortical activation determined the timing of tics but did not determine their form. A data-driven computational model of the corticostriatal network closely replicated the temporal properties of tic generation and enabled the prediction of tic timing based on incoming cortical activity and tic history. This study thus shows that, although tics originate in the striatum, their timing depends on the interplay between incoming excitatory corticostriatal inputs and the internal striatal state. Copyright © 2015 the authors 0270-6474/15/3516340-12$15.00/0.

Earthquake models using rate and state friction and fast multipoles

NASA Astrophysics Data System (ADS)

Tullis, T.

2003-04-01

The most realistic current earthquake models employ laboratory-derived non-linear constitutive laws. These are the rate and state friction laws having both a non-linear viscous or direct effect and an evolution effect in which frictional resistance depends on time of stationary contact and has a memory of past slip velocity that fades with slip. The frictional resistance depends on the log of the slip velocity as well as the log of stationary hold time, and the fading memory involves an approximately exponential decay with slip. Due to the nonlinearly of these laws, analytical earthquake models are not attainable and numerical models are needed. The situation is even more difficult if true dynamic models are sought that deal with inertial forces and slip velocities on the order of 1 m/s as are observed during dynamic earthquake slip. Additional difficulties that exist if the dynamic slip phase of earthquakes is modeled arise from two sources. First, many physical processes might operate during dynamic slip, but they are only poorly understood, the relative importance of the processes is unknown, and the processes are even more nonlinear than those described by the current rate and state laws. Constitutive laws describing such behaviors are still being developed. Second, treatment of inertial forces and the influence that dynamic stresses from elastic waves may have on slip on the fault requires keeping track of the history of slip on remote parts of the fault as far into the past as it takes waves to travel from there. This places even more stringent requirements on computer time. Challenges for numerical modeling of complete earthquake cycles are that both time steps and mesh sizes must be small. Time steps must be milliseconds during dynamic slip, and yet models must represent earthquake cycles 100 years or more in length; methods using adaptive step sizes are essential. Element dimensions need to be on the order of meters, both to approximate continuum behavior adequately and to model microseismicity as well as large earthquakes. In order to model significant sized earthquakes this requires millions of elements. Modeling methods like the boundary element method that involve Green's functions normally require computation times that increase with the number N of elements squared, so using large N becomes impossible. We have adapted the Fast Multipole method to this problem in which the influence of sufficiently remote elements are grouped together and the elements are indexed such that the computations more efficient when run on parallel computers. Compute time varies with N log N rather than N squared. Computer programs are available that use this approach (http://www.servogrid.org/slide/GEM/PARK). Whether the multipole approach can be adapted to dynamic modeling is unclear.

Computational Role of Tunneling in a Programmable Quantum Annealer

NASA Technical Reports Server (NTRS)

Boixo, Sergio; Smelyanskiy, Vadim; Shabani, Alireza; Isakov, Sergei V.; Dykman, Mark; Amin, Mohammad; Mohseni, Masoud; Denchev, Vasil S.; Neven, Hartmut

2016-01-01

Quantum tunneling is a phenomenon in which a quantum state tunnels through energy barriers above the energy of the state itself. Tunneling has been hypothesized as an advantageous physical resource for optimization. Here we present the first experimental evidence of a computational role of multiqubit quantum tunneling in the evolution of a programmable quantum annealer. We developed a theoretical model based on a NIBA Quantum Master Equation to describe the multi-qubit dissipative cotunneling effects under the complex noise characteristics of such quantum devices.We start by considering a computational primitive, the simplest non-convex optimization problem consisting of just one global and one local minimum. The quantum evolutions enable tunneling to the global minimum while the corresponding classical paths are trapped in a false minimum. In our study the non-convex potentials are realized by frustrated networks of qubit clusters with strong intra-cluster coupling. We show that the collective effect of the quantum environment is suppressed in the critical phase during the evolution where quantum tunneling decides the right path to solution. In a later stage dissipation facilitates the multiqubit cotunneling leading to the solution state. The predictions of the model accurately describe the experimental data from the D-WaveII quantum annealer at NASA Ames. In our computational primitive the temperature dependence of the probability of success in the quantum model is opposite to that of the classical paths with thermal hopping. Specially, we provide an analysis of an optimization problem with sixteen qubits,demonstrating eight qubit cotunneling that increases success probabilities. Furthermore, we report results for larger problems with up to 200 qubits that contain the primitive as subproblems.

Japan's electronic packaging technologies

NASA Technical Reports Server (NTRS)

Tummala, Rao R.; Pecht, Michael

1995-01-01

The JTEC panel found Japan to have significant leadership over the United States in the strategic area of electronic packaging. Many technologies and products once considered the 'heart and soul' of U.S. industry have been lost over the past decades to Japan and other Asian countries. The loss of consumer electronics technologies and products is the most notable of these losses, because electronics is the United States' largest employment sector and is critical for growth businesses in consumer products, computers, automobiles, aerospace, and telecommunications. In the past there was a distinction between consumer and industrial product technologies. While Japan concentrated on the consumer market, the United States dominated the industrial sector. No such distinction is anticipated in the future; the consumer-oriented technologies Japan has dominated are expected to characterize both domains. The future of U.S. competitiveness will, therefore, depend on the ability of the United States to rebuild its technological capabilities in the area of portable electronic packaging.

Incongruity, Incongruity Resolution, and Mental States: The Measure and Modification of Situational Awareness and Control

NASA Technical Reports Server (NTRS)

Derks, Peter L.; Gillikin, Lynn S.

1997-01-01

Cognition and emotion combine to define mental states. Situational awareness depends on both knowledge of the environment and the mood of the individual. Cognitive scientists from William James and Sigmond Freud to contemporary theorists in artificial intelligence and neuropsychology have acknowledged the critical role of subjective state in determining the efficiency and flexibility of information processing. One of the most explicit computational models of mental states to incorporate both knowledge and arousal has been described. Knowledge is carried in a typical neural net with categorical nodes and probabilistic links. Arousal determines the focus among these nodes and links. High arousal results in a restricted range of activation. Low arousal causes a wider range of stimulation and a broader linking of categories or "ideas." From this model Gerlernter generates "creativity" in problem solving from a network that is widely active and the possibility of "fixation" from a highly aroused system.

Comprehensive national database of tree effects on air quality and human health in the United States.

PubMed

Hirabayashi, Satoshi; Nowak, David J

2016-08-01

Trees remove air pollutants through dry deposition processes depending upon forest structure, meteorology, and air quality that vary across space and time. Employing nationally available forest, weather, air pollution and human population data for 2010, computer simulations were performed for deciduous and evergreen trees with varying leaf area index for rural and urban areas in every county in the conterminous United States. The results populated a national database of annual air pollutant removal, concentration changes, and reductions in adverse health incidences and costs for NO2, O3, PM2.5 and SO2. The developed database enabled a first order approximation of air quality and associated human health benefits provided by trees with any forest configurations anywhere in the conterminous United States over time. Comprehensive national database of tree effects on air quality and human health in the United States was developed. Copyright © 2016 Elsevier Ltd. All rights reserved.

Spectral simplicity of apparent complexity. II. Exact complexities and complexity spectra

NASA Astrophysics Data System (ADS)

Riechers, Paul M.; Crutchfield, James P.

2018-03-01

The meromorphic functional calculus developed in Part I overcomes the nondiagonalizability of linear operators that arises often in the temporal evolution of complex systems and is generic to the metadynamics of predicting their behavior. Using the resulting spectral decomposition, we derive closed-form expressions for correlation functions, finite-length Shannon entropy-rate approximates, asymptotic entropy rate, excess entropy, transient information, transient and asymptotic state uncertainties, and synchronization information of stochastic processes generated by finite-state hidden Markov models. This introduces analytical tractability to investigating information processing in discrete-event stochastic processes, symbolic dynamics, and chaotic dynamical systems. Comparisons reveal mathematical similarities between complexity measures originally thought to capture distinct informational and computational properties. We also introduce a new kind of spectral analysis via coronal spectrograms and the frequency-dependent spectra of past-future mutual information. We analyze a number of examples to illustrate the methods, emphasizing processes with multivariate dependencies beyond pairwise correlation. This includes spectral decomposition calculations for one representative example in full detail.

A Comparison of Methods for Computing the Residual Resistivity Ratio of High-Purity Niobium

PubMed Central

Splett, J. D.; Vecchia, D. F.; Goodrich, L. F.

2011-01-01

We compare methods for estimating the residual resistivity ratio (RRR) of high-purity niobium and investigate the effects of using different functional models. RRR is typically defined as the ratio of the electrical resistances measured at 273 K (the ice point) and 4.2 K (the boiling point of helium at standard atmospheric pressure). However, pure niobium is superconducting below about 9.3 K, so the low-temperature resistance is defined as the normal-state (i.e., non-superconducting state) resistance extrapolated to 4.2 K and zero magnetic field. Thus, the estimated value of RRR depends significantly on the model used for extrapolation. We examine three models for extrapolation based on temperature versus resistance, two models for extrapolation based on magnetic field versus resistance, and a new model based on the Kohler relationship that can be applied to combined temperature and field data. We also investigate the possibility of re-defining RRR so that the quantity is not dependent on extrapolation. PMID:26989580

Variational optical flow estimation based on stick tensor voting.

PubMed

Rashwan, Hatem A; Garcia, Miguel A; Puig, Domenec

2013-07-01

Variational optical flow techniques allow the estimation of flow fields from spatio-temporal derivatives. They are based on minimizing a functional that contains a data term and a regularization term. Recently, numerous approaches have been presented for improving the accuracy of the estimated flow fields. Among them, tensor voting has been shown to be particularly effective in the preservation of flow discontinuities. This paper presents an adaptation of the data term by using anisotropic stick tensor voting in order to gain robustness against noise and outliers with significantly lower computational cost than (full) tensor voting. In addition, an anisotropic complementary smoothness term depending on directional information estimated through stick tensor voting is utilized in order to preserve discontinuity capabilities of the estimated flow fields. Finally, a weighted non-local term that depends on both the estimated directional information and the occlusion state of pixels is integrated during the optimization process in order to denoise the final flow field. The proposed approach yields state-of-the-art results on the Middlebury benchmark.

VDAC electronics: 3. VDAC-Creatine kinase-dependent generation of the outer membrane potential in respiring mitochondria.

PubMed

Lemeshko, Victor V

2016-07-01

Mitochondrial energy in cardiac cells has been reported to be channeled into the cytosol through the intermembrane contact sites formed by the adenine nucleotide translocator, creatine kinase and VDAC. Computational analysis performed in this study showed a high probability of the outer membrane potential (OMP) generation coupled to such a mechanism of energy channeling in respiring mitochondria. OMPs, positive inside, calculated at elevated concentrations of creatine are high enough to restrict ATP release from mitochondria, to significantly decrease the apparent K(m,ADP) for state 3 respiration and to maintain low concentrations of Ca(2+) in the mitochondrial intermembrane space. An inhibition by creatine of Ca(2+)-induced swelling of isolated mitochondria and other protective effects of creatine reported in the literature might be explained by generated positive OMP. We suggest that VDAC-creatine kinase-dependent generation of OMP represents a novel physiological factor controlling metabolic state of mitochondria, cell energy channeling and resistance to death. Copyright © 2016 Elsevier B.V. All rights reserved.

Pairing Instability and Quasiparticle Properties of an Unconventional Superconductor with a Skyrmion Texture of Localized Spins

NASA Astrophysics Data System (ADS)

Zhu, Jian-Xin; Tai, Yuan-Yen

Majorana fermions are believed to perform better than regular fermions in keeping quantum coherence, which is an important factor for quantum computation. Recently there has been intensive interest in their realization in solid-state systems. Zero-energy quasiparticle modes in a superconductor serve as a promising candidate. We present a theoretical study on the influence of a two-dimensional (2D) skyrmion texture of localized spins on the pairing instability and quasiparticle properties in an unconventional superconductor. By solving the Bogoliubov-de Gennes equations for an effective BCS model Hamiltonian with nearest-neighbor pairing interaction on a 2D square lattice, we analyze the spatial dependence of superconducting order parameter for varying strength of spin-exchange interaction. The quasiparticle properties are studied by calculating local density of states and its spatial dependence. This work was supported by U.S. DOE NNSA through the LANL LDRD Program, and by Center for Integrated Nanotechnologies, a U.S. DOE BES user facility.

Efficient prediction of terahertz quantum cascade laser dynamics from steady-state simulations

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

Agnew, G.; Lim, Y. L.; Nikolić, M.

2015-04-20

Terahertz-frequency quantum cascade lasers (THz QCLs) based on bound-to-continuum active regions are difficult to model owing to their large number of quantum states. We present a computationally efficient reduced rate equation (RE) model that reproduces the experimentally observed variation of THz power with respect to drive current and heat-sink temperature. We also present dynamic (time-domain) simulations under a range of drive currents and predict an increase in modulation bandwidth as the current approaches the peak of the light–current curve, as observed experimentally in mid-infrared QCLs. We account for temperature and bias dependence of the carrier lifetimes, gain, and injection efficiency,more » calculated from a full rate equation model. The temperature dependence of the simulated threshold current, emitted power, and cut-off current are thus all reproduced accurately with only one fitting parameter, the interface roughness, in the full REs. We propose that the model could therefore be used for rapid dynamical simulation of QCL designs.« less

An equation of state based upon a ratio of polynomials (rational) form for the residual Helmholtz energy: application to nitrogen, argon and methane

NASA Astrophysics Data System (ADS)

Gomez-Osorio, Martin A.; Browne, Robert A.; Cristancho, Diego E.; Holste, James C.; Hall, Kenneth R.; Bell, Ian H.

2017-06-01

This work presents an equation of state that contains the residual Helmholtz free energy as a ratio of polynomials in density with temperature-dependent coefficients and demonstrates that it is a viable alternative for describing thermodynamic properties accurately. The specific form of the equation in this work has six density terms in the numerator, three density terms in the denominator, and five temperature parameters for each temperature-dependent coefficient. Nitrogen, argon, and methane serve as prototype fluids to demonstrate the capability of the form to describe p-ρ-T behaviour, vapour pressures, speeds of sound, and isochoric heat capacities up to 1000 MPa. Characteristic curves for several properties of nitrogen generated using the equation exhibit proper behaviour at high temperatures and pressures. Because the equation contains no exponential terms or non-integer exponents, the computational time associated with the new equation is more than a factor of 10 less than that required for similar equations with comparable accuracy.

Extended Fenske-Hall LCAO MO calculations of core-level shifts in solid P compounds

NASA Astrophysics Data System (ADS)

Franke, R.; Chassé, T.; Reinhold, J.; Streubel, P.; Szargan, R.

1997-08-01

Extended Fenske-Hall LCAO-MO ΔSCF calculations on solids modelled as H-pseudoatom saturated clusters are reported. The computational results verify the experimentally obtained initial-state (effective atomic charges, Madelung potential) and relaxation-energy contributions to the XPS phosphorus core-level binding energy shifts measured in Na 3PO 3S, Na 3PO 4, Na 2PO 3F and NH 4PF 6 in reference to red phosphorus. It is shown that the different initial-state contributions observed in the studied phosphates are determined by local and nonlocal terms while the relaxation-energy contributions are mainly dependent on the nature of the nearest neighbors of the phosphorus atom.

Detailed gravimetric geoid for the United States.

NASA Technical Reports Server (NTRS)

Strange, W. E.; Vincent, S. F.; Berry, R. H.; Marsh, J. G.

1972-01-01

A detailed gravimetric geoid was computed for the United States using a combination of satellite-derived spherical harmonic coefficients and 1 by 1 deg mean gravity values from surface gravimetry. Comparisons of this geoid with astrogeodetic geoid data indicate that a precision of plus or minus 2 meters has been obtained. Translations only were used to convert the NAD astrogeodetic geoid heights to geocentric astrogeodetic heights. On the basis of the agreement between the geocentric astrogeodetic geoid heights and the gravimetric geoid heights, no evidence is found for rotation in the North American datum. The value of the zero-order undulation can vary by 10 to 20 meters, depending on which investigator's station positions are used to establish it.

Locating CVBEM collocation points for steady state heat transfer problems

USGS Publications Warehouse

Hromadka, T.V.

1985-01-01

The Complex Variable Boundary Element Method or CVBEM provides a highly accurate means of developing numerical solutions to steady state two-dimensional heat transfer problems. The numerical approach exactly solves the Laplace equation and satisfies the boundary conditions at specified points on the boundary by means of collocation. The accuracy of the approximation depends upon the nodal point distribution specified by the numerical analyst. In order to develop subsequent, refined approximation functions, four techniques for selecting additional collocation points are presented. The techniques are compared as to the governing theory, representation of the error of approximation on the problem boundary, the computational costs, and the ease of use by the numerical analyst. ?? 1985.

A Robust Semi-Parametric Test for Detecting Trait-Dependent Diversification.

PubMed

Rabosky, Daniel L; Huang, Huateng

2016-03-01

Rates of species diversification vary widely across the tree of life and there is considerable interest in identifying organismal traits that correlate with rates of speciation and extinction. However, it has been challenging to develop methodological frameworks for testing hypotheses about trait-dependent diversification that are robust to phylogenetic pseudoreplication and to directionally biased rates of character change. We describe a semi-parametric test for trait-dependent diversification that explicitly requires replicated associations between character states and diversification rates to detect effects. To use the method, diversification rates are reconstructed across a phylogenetic tree with no consideration of character states. A test statistic is then computed to measure the association between species-level traits and the corresponding diversification rate estimates at the tips of the tree. The empirical value of the test statistic is compared to a null distribution that is generated by structured permutations of evolutionary rates across the phylogeny. The test is applicable to binary discrete characters as well as continuous-valued traits and can accommodate extremely sparse sampling of character states at the tips of the tree. We apply the test to several empirical data sets and demonstrate that the method has acceptable Type I error rates. © The Author(s) 2015. Published by Oxford University Press, on behalf of the Society of Systematic Biologists. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

General Multimechanism Reversible-Irreversible Time-Dependent Constitutive Deformation Model Being Developed

NASA Technical Reports Server (NTRS)

Saleeb, A. F.; Arnold, Steven M.

2001-01-01

Since most advanced material systems (for example metallic-, polymer-, and ceramic-based systems) being currently researched and evaluated are for high-temperature airframe and propulsion system applications, the required constitutive models must account for both reversible and irreversible time-dependent deformations. Furthermore, since an integral part of continuum-based computational methodologies (be they microscale- or macroscale-based) is an accurate and computationally efficient constitutive model to describe the deformation behavior of the materials of interest, extensive research efforts have been made over the years on the phenomenological representations of constitutive material behavior in the inelastic analysis of structures. From a more recent and comprehensive perspective, the NASA Glenn Research Center in conjunction with the University of Akron has emphasized concurrently addressing three important and related areas: that is, 1) Mathematical formulation; 2) Algorithmic developments for updating (integrating) the external (e.g., stress) and internal state variables; 3) Parameter estimation for characterizing the model. This concurrent perspective to constitutive modeling has enabled the overcoming of the two major obstacles to fully utilizing these sophisticated time-dependent (hereditary) constitutive models in practical engineering analysis. These obstacles are: 1) Lack of efficient and robust integration algorithms; 2) Difficulties associated with characterizing the large number of required material parameters, particularly when many of these parameters lack obvious or direct physical interpretations.

Colors of the Yellowstone thermal pools for teaching optics

NASA Astrophysics Data System (ADS)

Shaw, J. A.; Nugent, P. W.; Vollmer, M.

2015-10-01

Nature provides many beautiful optical phenomena that can be used to teach optical principles. Here we describe an interdisciplinary education project based on a simple computer model of the colors observed in the famous thermal pools of Yellowstone National Park in the northwestern United States. The primary wavelength-dependent parameters that determine the widely varying pool colors are the reflectance of the rocks or the microbial mats growing on the rocks beneath the water (the microbial mat color depends on water temperature) and optical absorption and scattering in the water. This paper introduces a teaching module based on a one-dimensional computer model that starts with measured reflectance spectra of the microbial mats and modifies the spectra with depth-dependent absorption and scattering in the water. This module is designed to be incorporated into a graduate course on remote sensing systems, in a section covering the propagation of light through air and water, although it could be adapted to a general university optics course. The module presents the basic 1-D radiative transfer equation relevant to this problem, and allows them to build their own simple model. Students can then simulate the colors that would be observed for different variations of the microbial mat reflectance spectrum, skylight spectrum, and water depth.

Random harmonic analysis program, L221 (TEV156). Volume 1: Engineering and usage

NASA Technical Reports Server (NTRS)

Miller, R. D.; Graham, M. L.

1979-01-01

A digital computer program capable of calculating steady state solutions for linear second order differential equations due to sinusoidal forcing functions is described. The field of application of the program, the analysis of airplane response and loads due to continuous random air turbulence, is discussed. Optional capabilities including frequency dependent input matrices, feedback damping, gradual gust penetration, multiple excitation forcing functions, and a static elastic solution are described. Program usage and a description of the analysis used are presented.

Non-Adiabatic Atomic Transitions: Computational Cross Section Calculations of Alkali Metal-Noble Gas Collisions

DTIC Science & Technology

2011-09-01

there a one time transfer of prob- ability between Coriolis coupled states. One possible way to answer this question would be to literally create and... time -dependent numerical algorithm was developed using FORTRAN 90 to predict S-Matrix elements for alkali metal - noble gas (MNg) collisions. The...committee and the physics department for their time and effort to see me through the completion of my doctorate degree. Charlton D. Lewis, II v Table of

Characterizing genomic alterations in cancer by complementary functional associations | Office of Cancer Genomics

Cancer.gov

Systematic efforts to sequence the cancer genome have identified large numbers of mutations and copy number alterations in human cancers. However, elucidating the functional consequences of these variants, and their interactions to drive or maintain oncogenic states, remains a challenge in cancer research. We developed REVEALER, a computational method that identifies combinations of mutually exclusive genomic alterations correlated with functional phenotypes, such as the activation or gene dependency of oncogenic pathways or sensitivity to a drug treatment.

Implicit Theories of Creativity in Computer Science in the United States and China

ERIC Educational Resources Information Center

Tang, Chaoying; Baer, John; Kaufman, James C.

2015-01-01

To study implicit concepts of creativity in computer science in the United States and mainland China, we first asked 308 Chinese computer scientists for adjectives that would describe a creative computer scientist. Computer scientists and non-computer scientists from China (N = 1069) and the United States (N = 971) then rated how well those…

Georgia Computes! An Intervention in a US State, with Formal and Informal Education in a Policy Context

ERIC Educational Resources Information Center

Guzdial, Mark; Ericson, Barbara; Mcklin, Tom; Engelman, Shelly

2014-01-01

Georgia Computes! ("GaComputes") was a six-year (2006-2012) project to improve computing education across the state of Georgia in the United States, funded by the National Science Foundation. The goal of GaComputes was to broaden participation in computing and especially to engage more members of underrepresented groups which includes…