Wannier-Mott Excitons in Nanoscale Molecular Ices

NASA Astrophysics Data System (ADS)

Chen, Y.-J.; Muñoz Caro, G. M.; Aparicio, S.; Jiménez-Escobar, A.; Lasne, J.; Rosu-Finsen, A.; McCoustra, M. R. S.; Cassidy, A. M.; Field, D.

2017-10-01

The absorption of light to create Wannier-Mott excitons is a fundamental feature dictating the optical and photovoltaic properties of low band gap, high permittivity semiconductors. Such excitons, with an electron-hole separation an order of magnitude greater than lattice dimensions, are largely limited to these semiconductors but here we find evidence of Wannier-Mott exciton formation in solid carbon monoxide (CO) with a band gap of >8 eV and a low electrical permittivity. This is established through the observation that a change of a few degrees K in deposition temperature can shift the electronic absorption spectra of solid CO by several hundred wave numbers, coupled with the recent discovery that deposition of CO leads to the spontaneous formation of electric fields within the film. These so-called spontelectric fields, here approaching 4 ×107 V m-1 , are strongly temperature dependent. We find that a simple electrostatic model reproduces the observed temperature dependent spectral shifts based on the Stark effect on a hole and electron residing several nm apart, identifying the presence of Wannier-Mott excitons. The spontelectric effect in CO simultaneously explains the long-standing enigma of the sensitivity of vacuum ultraviolet spectra to the deposition temperature.

Renormalization shielding effect on the Wannier-ridge mode for double-electron continua in partially ionized dense hydrogen plasmas

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

Lee, Myoung-Jae; Jung, Young-Dae, E-mail: ydjung@hanyang.ac.kr; Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, 110 8th Street, Troy, New York 12180-3590

2016-01-15

The influence of renormalization shielding on the Wannier threshold law for the double-electron escapes by the electron-impact ionization is investigated in partially ionized dense plasmas. The renormalized electron charge and Wannier exponent are obtained by considering the equation of motion in the Wannier-ridge including the renormalization shielding effect. It is found that the renormalization shielding effect reduces the magnitude of effective electron charge, especially, within the Bohr radius in partially ionized dense plasmas. The maximum position of the renormalized electron charge approaches to the center of the target atom with an increase of the renormalization parameter. In addition, the Wanniermore » exponent increases with an increase of the renormalization parameter. The variations of the renormalized electron charge and Wannier exponent due to the renormalization shielding effect are also discussed.« less

Many-Body Theory of Pyrochlore Iridates and Related Materials

NASA Astrophysics Data System (ADS)

Wang, Runzhi

In this thesis we focus on two problems. First we propose a numerical method for generating optimized Wannier functions with desired properties. Second we perform the state of the art density functional plus dynamical mean-field calculations in pyrochlore iridates, to investigate the physics induced by the cooperation of spin-orbit coupling and electron correlation. We begin with the introduction for maximally localized Wannier functions and other related extensions. Then we describe the current research in the field of spin-orbit coupling and its interplay with correlation effects, followed by a brief introduction of the `hot' materials of iridates. Before the end of the introduction, we discuss the numerical methods employed in our work, including the density functional theory; dynamical mean-field theory and its combination with the exact diagonalization impurity solver. Then we propose our approach for constructing an optimized set of Wannier functions, which is a generalization of the functionality of the classic maximal localization method put forward by Marzari and Vanderbilt. Our work is motivated by the requirement of the effective description of the local subspace of the Hamiltonian by the beyond density functional theory methods. In extensions of density functional theory such as dynamical mean-field theory, one may want highly accurate description of particular local orbitals, including correct centers and symmetries; while the basis for the remaining degrees of freedom is unimportant. Therefore, we develop the selectively localized Wannier function approach which allows for a greater localization in the selected subset of Wannier functions and at the same time allows us to fix the centers and ensure the point symmetries. Applications in real materials are presented to demonstrate the power of our approach. Next we move to the investigation of pyrochlore iridates, focussing on the metal-insulator transition and material dependence in these compounds. We perform combined density functional plus dynamical mean-field calculations in Lu2Ir2O7, Y2Ir2O 7, Eu2Ir2O7, with spin-orbit coupling included and both single-site and cluster approximations appiled. A broad range of Weyl metal is predicted as the intervening phase in the metal-insulator transition. By comparing to experiments, we find that the single-site approximation fails to predict the gap values and substantial difference between the Y and Eu-compound, demonstrating the inadequacy of this approximation and indicating the key role played by the intersite effects. Finally, we provide a more accurate description of the vicinity of the metal-insulator and topological transitions implied by density functional plus cluster dynamical mean-field calculations of pyrochlore iridates. We find definitive evidence of the Weyl semimetal phase, the electronic structure of which can be approximately described as ``Weyl rings" with an extremely flat dispersion of one of the Weyl bands. This Weyl semimetal phase is further investigated by the k • p analysis fitting to the numerical results. We find that this unusual structure leads to interesting behavior in the optical conductivity including a Hall effect in the interband component, and to an enhanced susceptibility.

Quasiparticle band structure of rocksalt-CdO determined using maximally localized Wannier functions.

PubMed

Dixit, H; Lamoen, D; Partoens, B

2013-01-23

CdO in the rocksalt structure is an indirect band gap semiconductor. Thus, in order to determine its band gap one needs to calculate the complete band structure. However, in practice, the exact evaluation of the quasiparticle band structure for the large number of k-points which constitute the different symmetry lines in the Brillouin zone can be an extremely demanding task compared to the standard density functional theory (DFT) calculation. In this paper we report the full quasiparticle band structure of CdO using a plane-wave pseudopotential approach. In order to reduce the computational effort and time, we make use of maximally localized Wannier functions (MLWFs). The MLWFs offer a highly accurate method for interpolation of the DFT or GW band structure from a coarse k-point mesh in the irreducible Brillouin zone, resulting in a much reduced computational effort. The present paper discusses the technical details of the scheme along with the results obtained for the quasiparticle band gap and the electron effective mass.

Raman-laser spectroscopy of Wannier-Stark states

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

Tackmann, G.; Pelle, B.; Hilico, A.

2011-12-15

Raman lasers are used as a spectroscopic probe of the state of atoms confined in a shallow one-dimensional (1D) vertical lattice. For sufficiently long laser pulses, resolved transitions in the bottom band of the lattice between Wannier Stark states corresponding to neighboring wells are observed. Couplings between such states are measured as a function of the lattice laser intensity and compared to theoretical predictions, from which the lattice depth can be extracted. Limits to the linewidth of these transitions are investigated. Transitions to higher bands can also be induced, as well as between transverse states for tilted Raman beams. Allmore » these features allow for a precise characterization of the trapping potential and for an efficient control of the atomic external degrees of freedom.« less

Ab-initio molecular dynamics in electric fields via Wannier functions: Dielectric properties of liquid water.

NASA Astrophysics Data System (ADS)

Sharma, Manu; Resta, Raffaele; Car, Roberto

2004-03-01

We have implemented a modified Car-Parrinello molecular dynamics scheme in which maximally localized Wannier functions, instead of delocalized Bloch orbitals, are used to represent ``on the fly'' the electronic wavefunction of an insulating system. Within our scheme, we account for the effects of a finite homogeneous field applied to the simulation cell; we then use the ideas of the modern theory of polarization to investigate the system's response. The dielectric response (linear and nonlinear) of a given material is thus directly accessible at a reasonable computational cost. We have performed a thorough study of the behavior of a computational sample of liquid water under the effect of an electric field. We used norm-conserving pseudopotentials, the PBE exchange-correlation potential, and supercell containing water 64 molecules. Besides providing the static response of the liquid at a given temperature, our simulations yield microscopic insight into features wich are not easily measured in experiments, particularly regarding relaxation phenomena.

Including screening in van der Waals corrected density functional theory calculations: the case of atoms and small molecules physisorbed on graphene.

PubMed

Silvestrelli, Pier Luigi; Ambrosetti, Alberto

2014-03-28

The Density Functional Theory (DFT)/van der Waals-Quantum Harmonic Oscillator-Wannier function (vdW-QHO-WF) method, recently developed to include the vdW interactions in approximated DFT by combining the quantum harmonic oscillator model with the maximally localized Wannier function technique, is applied to the cases of atoms and small molecules (X=Ar, CO, H2, H2O) weakly interacting with benzene and with the ideal planar graphene surface. Comparison is also presented with the results obtained by other DFT vdW-corrected schemes, including PBE+D, vdW-DF, vdW-DF2, rVV10, and by the simpler Local Density Approximation (LDA) and semilocal generalized gradient approximation approaches. While for the X-benzene systems all the considered vdW-corrected schemes perform reasonably well, it turns out that an accurate description of the X-graphene interaction requires a proper treatment of many-body contributions and of short-range screening effects, as demonstrated by adopting an improved version of the DFT/vdW-QHO-WF method. We also comment on the widespread attitude of relying on LDA to get a rough description of weakly interacting systems.

Triple Photoionization of Neon and Argon Near Threshold

NASA Astrophysics Data System (ADS)

Bluett, Jaques B.; Lukić, Dragan; Sellin, Ivan A.; Whitfield, Scott B.; Wehlitz, Ralf

2003-05-01

The threshold behavior of the triple ionization cross-section of neon and argon was investigated using monochromatized synchrotron radiation and ion time-of-flight spectrometry. The Ne^3+ and Ar^3+ cross-sections are found to follow the Wannier power law(G.H. Wannier, Phys. Rev. 90), 817 (1953). consistent with a Wannier exponent of 2.162 predicted by theory. This is also consistent with the findings of Samson and Angel(J.A.R. Samson and G.C. Angel, Phys. Lett. 61), 1584 (1988). for the case of Ne. In the case of argon we find a much shorter range of validity than for neon.

Existence of the Stark-Wannier quantum resonances

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

Sacchetti, Andrea, E-mail: andrea.sacchetti@unimore.it

2014-12-15

In this paper, we prove the existence of the Stark-Wannier quantum resonances for one-dimensional Schrödinger operators with smooth periodic potential and small external homogeneous electric field. Such a result extends the existence result previously obtained in the case of periodic potentials with a finite number of open gaps.

Local electric dipole moments for periodic systems via density functional theory embedding.

PubMed

Luber, Sandra

2014-12-21

We describe a novel approach for the calculation of local electric dipole moments for periodic systems. Since the position operator is ill-defined in periodic systems, maximally localized Wannier functions based on the Berry-phase approach are usually employed for the evaluation of local contributions to the total electric dipole moment of the system. We propose an alternative approach: within a subsystem-density functional theory based embedding scheme, subset electric dipole moments are derived without any additional localization procedure, both for hybrid and non-hybrid exchange-correlation functionals. This opens the way to a computationally efficient evaluation of local electric dipole moments in (molecular) periodic systems as well as their rigorous splitting into atomic electric dipole moments. As examples, Infrared spectra of liquid ethylene carbonate and dimethyl carbonate are presented, which are commonly employed as solvents in Lithium ion batteries.

WannierTools: An open-source software package for novel topological materials

NASA Astrophysics Data System (ADS)

Wu, QuanSheng; Zhang, ShengNan; Song, Hai-Feng; Troyer, Matthias; Soluyanov, Alexey A.

2018-03-01

We present an open-source software package WannierTools, a tool for investigation of novel topological materials. This code works in the tight-binding framework, which can be generated by another software package Wannier90 (Mostofi et al., 2008). It can help to classify the topological phase of a given material by calculating the Wilson loop, and can get the surface state spectrum, which is detected by angle resolved photoemission (ARPES) and in scanning tunneling microscopy (STM) experiments. It also identifies positions of Weyl/Dirac points and nodal line structures, calculates the Berry phase around a closed momentum loop and Berry curvature in a part of the Brillouin zone (BZ).

Electronic Structure and Transport in Solids from First Principles

NASA Astrophysics Data System (ADS)

Mustafa, Jamal Ibrahim

The focus of this dissertation is the determination of the electronic structure and trans- port properties of solids. We first review some of the theory and computational methodology used in the calculation of electronic structure and materials properties. Throughout the dissertation, we make extensive use of state-of-the-art software packages that implement density functional theory, density functional perturbation theory, and the GW approximation, in addition to specialized methods for interpolating matrix elements for extremely accurate results. The first application of the computational framework introduced is the determination of band offsets in semiconductor heterojunctions using a theory of quantum dipoles at the interface. This method is applied to the case of heterojunction formed between a new metastable phase of silicon, with a rhombohedral structure, and cubic silicon. Next, we introduce a novel method for the construction of localized Wannier functions, which we have named the optimized projection functions method (OPFM). We illustrate the method on a variety of systems and find that it can reliably construct localized Wannier functions with minimal user intervention. We further develop the OPFM to investigate a class of materials called topological insulators, which are insulating in the bulk but have conductive surface states. These properties are a result of a nontrivial topology in their band structure, which has interesting effects on the character of the Wannier functions. In the last sections of the main text, the noble metals are studied in great detail, including their electronic properties and carrier dynamics. In particular, we investigate, the Fermi surface properties of the noble metals, specifically electron-phonon scattering lifetimes, and subsequently the transport properties determined by carriers on the Fermi surface. To achieve this, a novel sampling technique is developed, with wide applicability to transport calculations. Additionally, the generation and transport of hot carriers is studied extensively. The distribution of hot carriers generated from the decay of plasmons is explored over a range of energy, and the transport properties, particularly the lifetimes and mean-free-paths, of the hot carriers are determined. Lastly, appendices detailing the implementation of the algorithms developed in the work is presented, along with a useful derivation of the electron-plasmon matrix elements.

First-Principles Framework to Compute Sum-Frequency Generation Vibrational Spectra of Semiconductors and Insulators.

PubMed

Wan, Quan; Galli, Giulia

2015-12-11

We present a first-principles framework to compute sum-frequency generation (SFG) vibrational spectra of semiconductors and insulators. The method is based on density functional theory and the use of maximally localized Wannier functions to compute the response to electric fields, and it includes the effect of electric field gradients at surfaces. In addition, it includes quadrupole contributions to SFG spectra, thus enabling the verification of the dipole approximation, whose validity determines the surface specificity of SFG spectroscopy. We compute the SFG spectra of ice I_{h} basal surfaces and identify which spectra components are affected by bulk contributions. Our results are in good agreement with experiments at low temperature.

Visualization of atomic-scale phenomena in superconductors: application to FeSe

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

Choubey, Peayush; Berlijn, Tom; Kreisel, Andreas

Here we propose a simple method of calculating inhomogeneous, atomic-scale phenomena in superconductors which makes use of the wave function information traditionally discarded in the construction of tight-binding models used in the Bogoliubov-de Gennes equations. The method uses symmetry- based first principles Wannier functions to visualize the effects of superconducting pairing on the distribution of electronic states over atoms within a crystal unit cell. Local symmetries lower than the global lattice symmetry can thus be exhibited as well, rendering theoretical comparisons with scanning tunneling spectroscopy data much more useful. As a simple example, we discuss the geometric dimer states observedmore » near defects in superconducting FeSe.« less

Visualization of atomic-scale phenomena in superconductors: application to FeSe

DOE PAGES

Choubey, Peayush; Berlijn, Tom; Kreisel, Andreas; ...

2014-10-31

Here we propose a simple method of calculating inhomogeneous, atomic-scale phenomena in superconductors which makes use of the wave function information traditionally discarded in the construction of tight-binding models used in the Bogoliubov-de Gennes equations. The method uses symmetry- based first principles Wannier functions to visualize the effects of superconducting pairing on the distribution of electronic states over atoms within a crystal unit cell. Local symmetries lower than the global lattice symmetry can thus be exhibited as well, rendering theoretical comparisons with scanning tunneling spectroscopy data much more useful. As a simple example, we discuss the geometric dimer states observedmore » near defects in superconducting FeSe.« less

The energy level alignment at metal–molecule interfaces using Wannier–Koopmans method

DOE PAGES

Ma, Jie; Liu, Zhen-Fei; Neaton, Jeffrey B.; ...

2016-06-30

We apply a recently developed Wannier-Koopmans method (WKM), based on density functional theory (DFT), to calculate the electronic energy level alignment at an interface between a molecule and metal substrate. We consider two systems: benzenediamine on Au (111), and a bipyridine-Au molecular junction. The WKM calculated level alignment agrees well with the experimental measurements where available, as well as previous GW and DFT + Σ results. These results suggest that the WKM is a general approach that can be used to correct DFT eigenvalue errors, not only in bulk semiconductors and isolated molecules, but also in hybrid interfaces.

Does the physics of (Ga,Mn)N differ from (GaMn)As qualitatively or quantitatively? Is valance of Mn impurity 2+ or 3+?

NASA Astrophysics Data System (ADS)

Nelson, Ryky; Berlijn, Tom; Ku, Wei; Moreno, Juana; Jarrell, Mark

2013-03-01

(Ga,Mn)N is a promising material for spintronics due to its potential high currie temperature (Tc). However, unlike for (Ga,Mn)As, some of the experiments on (Ga,Mn)N are still controversial on the intrinsic nature of the magnetism. Furthermore, under debate are the spin and charge state of the disordered Mn impurities in (Ga,Mn)N and whether its local moments interact via the same exchange mechanism as in (Ga,Mn)As. To address these issues we will present ab-initio-based analyses of disorder and correlation via the recently developed Wannier function based methods.

Implementation of a method for calculating temperature-dependent resistivities in the KKR formalism

NASA Astrophysics Data System (ADS)

Mahr, Carsten E.; Czerner, Michael; Heiliger, Christian

2017-10-01

We present a method to calculate the electron-phonon induced resistivity of metals in scattering-time approximation based on the nonequilibrium Green's function formalism. The general theory as well as its implementation in a density-functional theory based Korringa-Kohn-Rostoker code are described and subsequently verified by studying copper as a test system. We model the thermal expansion by fitting a Debye-Grüneisen curve to experimental data. Both the electronic and vibrational structures are discussed for different temperatures, and employing a Wannier interpolation of these quantities we evaluate the scattering time by integrating the electron linewidth on a triangulation of the Fermi surface. Based thereupon, the temperature-dependent resistivity is calculated and found to be in good agreement with experiment. We show that the effect of thermal expansion has to be considered in the whole calculation regime. Further, for low temperatures, an accurate sampling of the Fermi surface becomes important.

Electronic and transport properties of Cobalt-based valence tautomeric molecules and polymers

NASA Astrophysics Data System (ADS)

Chen, Yifeng; Calzolari, Arrigo; Buongiorno Nardelli, Marco

2011-03-01

The advancement of molecular spintronics requires further understandings of the fundamental electronic structures and transport properties of prototypical spintronics molecules and polymers. Here we present a density functional based theoretical study of the electronic structures of Cobalt-based valence tautomeric molecules Co III (SQ)(Cat)L Co II (SQ)2 L and their polymers, where SQ refers to the semiquinone ligand, and Cat the catecholate ligand, while L is a redox innocent backbone ligand. The conversion from low-spin Co III ground state to high-spin Co II excited state is realized by imposing an on-site potential U on the Co atom and elongating the Co-N bond. Transport properties are subsequently calculated by extracting electronic Wannier functions from these systems and computing the charge transport in the ballistic regime using a Non-Equilibrium Green's Function (NEGF) approach. Our transport results show distinct charge transport properties between low-spin ground state and high-spin excited state, hence suggesting potential spintronics devices from these molecules and polymers such as spin valves.

Origin of Transitions between Metallic and Insulating States in Simple Metals

DOE PAGES

Naumov, Ivan I.; Hemley, Russell J.

2015-04-17

Unifying principles that underlie recently discovered transitions between metallic and insulating states in elemental solids under pressure are developed. Using group theory arguments and first principles calculations, we show that the electronic properties of the phases involved in these transitions are controlled by symmetry principles not previously recognized. The valence bands in these systems are described by simple and composite band representations constructed from localized Wannier functions centered on points unoccupied by atoms, and which are not necessarily all symmetrical. The character of the Wannier functions is closely related to the degree of s-p(-d) hybridization and reflects multi-center chemical bondingmore » in these insulating states. The conditions under which an insulating state is allowed for structures having an integer number of atoms per primitive unit cell as well as re-entrant (i.e., metal-insulator-metal) transition sequences are detailed, resulting in predictions of novel behavior such as phases having three-dimensional Dirac-like points. The general principles developed are tested and applied to the alkali and alkaline earth metals, including elements where high-pressure insulating phases have been identified or reported (e.g., Li, Na, and Ca).« less

Control of Wannier orbitals for generating tunable Ising interactions of ultracold atoms in an optical lattice

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

Inaba, Kensuke; Tamaki, Kiyoshi; Igeta, Kazuhiro

2014-12-04

In this study, we propose a method for generating cluster states of atoms in an optical lattice. By utilizing the quantum properties of Wannier orbitals, we create an tunable Ising interaction between atoms without inducing the spin-exchange interactions. We investigate the cause of errors that occur during entanglement generations, and then we propose an error-management scheme, which allows us to create high-fidelity cluster states in a short time.

Dynamical mean-field theory on the real-frequency axis: p -d hybridization and atomic physics in SrMnO3

NASA Astrophysics Data System (ADS)

Bauernfeind, Daniel; Triebl, Robert; Zingl, Manuel; Aichhorn, Markus; Evertz, Hans Gerd

2018-03-01

We investigate the electronic structure of SrMnO3 with density functional theory plus dynamical mean-field theory (DMFT). Within this scheme the selection of the correlated subspace and the construction of the corresponding Wannier functions is a crucial step. Due to the crystal-field splitting of the Mn-3 d orbitals and their separation from the O -2 p bands, SrMnO3 is a material where on first sight a three-band d -only model should be sufficient. However, in the present work we demonstrate that the resulting spectrum is considerably influenced by the number of correlated orbitals and the number of bands included in the Wannier function construction. For example, in a d -d p model we observe a splitting of the t2 g lower Hubbard band into a more complex spectral structure, not observable in d -only models. To illustrate these high-frequency differences we employ the recently developed fork tensor product state (FTPS) impurity solver, as it provides the necessary spectral resolution on the real-frequency axis. We find that the spectral structure of a five-band d -d p model is in good agreement with PES and XAS experiments. Our results demonstrate that the FTPS solver is capable of performing full five-band DMFT calculations directly on the real-frequency axis.

(LaTiO3)n/(LaVO3)n as a model system for unconventional charge transfer and polar metallicity

NASA Astrophysics Data System (ADS)

Weng, Yakui; Zhang, Jun-Jie; Gao, Bin; Dong, Shuai

2017-04-01

At interfaces between oxide materials, lattice and electronic reconstructions always play important roles in exotic phenomena. In this study, the density functional theory and maximally localized Wannier functions are employed to investigate the (LaTiO3)n/(LaVO3)n magnetic superlattices. The electron transfer from Ti3 + to V3 + is predicted, which violates the intuitive band alignment based on the electronic structures of LaTiO3 and LaVO3. Such unconventional charge transfer quenches the magnetism of LaTiO3 layer mostly and leads to metal-insulator transition in the n =1 superlattice when the stacking orientation is altered. In addition, the compatibility among the polar structure, ferrimagnetism, and metallicity is predicted in the n =2 superlattice.

Accelerated and Airy-Bloch oscillations

NASA Astrophysics Data System (ADS)

Longhi, Stefano

2016-09-01

A quantum particle subjected to a constant force undergoes an accelerated motion following a parabolic path, which differs from the classical motion just because of wave packet spreading (quantum diffusion). However, when a periodic potential is added (such as in a crystal) the particle undergoes Bragg scattering and an oscillatory (rather than accelerated) motion is found, corresponding to the famous Bloch oscillations (BOs). Here, we introduce an exactly-solvable quantum Hamiltonian model, corresponding to a generalized Wannier-Stark Hamiltonian Ĥ, in which a quantum particle shows an intermediate dynamical behavior, namely an oscillatory motion superimposed to an accelerated one. Such a novel dynamical behavior is referred to as accelerated BOs. Analytical expressions of the spectrum, improper eigenfunctions and propagator of the generalized Wannier-Stark Hamiltonian Ĥ are derived. Finally, it is shown that acceleration and quantum diffusion in the generalized Wannier-Stark Hamiltonian are prevented for Airy wave packets, which undergo a periodic breathing dynamics that can be referred to as Airy-Bloch oscillations.

Entropy for quantum pure states and quantum H theorem

NASA Astrophysics Data System (ADS)

Han, Xizhi; Wu, Biao

2015-06-01

We construct a complete set of Wannier functions that are localized at both given positions and momenta. This allows us to introduce the quantum phase space, onto which a quantum pure state can be mapped unitarily. Using its probability distribution in quantum phase space, we define an entropy for a quantum pure state. We prove an inequality regarding the long-time behavior of our entropy's fluctuation. For a typical initial state, this inequality indicates that our entropy can relax dynamically to a maximized value and stay there most of time with small fluctuations. This result echoes the quantum H theorem proved by von Neumann [Zeitschrift für Physik 57, 30 (1929), 10.1007/BF01339852]. Our entropy is different from the standard von Neumann entropy, which is always zero for quantum pure states. According to our definition, a system always has bigger entropy than its subsystem even when the system is described by a pure state. As the construction of the Wannier basis can be implemented numerically, the dynamical evolution of our entropy is illustrated with an example.

What is the valence of Mn in GaMnN?

NASA Astrophysics Data System (ADS)

Nelson, Ryky; Berlijn, Tom; Moreno, Juana; Jarrell, Mark; Ku, Wei

2014-03-01

Motivated by the potential high Curie temperature of GaMnN, we investigate the controversial Mn-valence in this diluted magnetic semiconductor. From a first-principles Wannier functions analysis of the high energy Hilbert space we find unambiguously the charge state of Mn to be close to 2 + (d5), but in a mixed spin configuration with average magnetic moments of 4 μB. Using more extended Wannier orbitals to capture the lower-energy physics, we further demonstrate the feasibility of both the effective d4 description (appropriate to deal with the local magnetic moment and Jahn-Teller distortion), and the effective d5 description (relevant to study long-range magnetic order). Our derivation highlights the general richness of low-energy sectors in interacting many-body systems and the generic need for multiple effective descriptions, and advocates for a diminished relevance of atomic valence measured by various experimental probes. This research is supported in part by LA-SiGMA, NSF Award Number #EPS-1003897. TB was supported by DOE CMCSN and as a Wigner Fellow at the Oak Ridge National Laboratory.

Magnon localization and Bloch oscillations in finite Heisenberg spin chains in an inhomogeneous magnetic field.

PubMed

Kosevich, Yuriy A; Gann, Vladimir V

2013-06-19

We study the localization of magnon states in finite defect-free Heisenberg spin-1/2 ferromagnetic chains placed in an inhomogeneous magnetic field with a constant spatial gradient. Continuous transformation from the extended magnon states to the localized Wannier-Zeeman states in a finite spin chain placed in an inhomogeneous field is described both analytically and numerically. We describe for the first time the non-monotonic dependence of the energy levels of magnons, both long and short wavelength, on the magnetic field gradient, which is a consequence of magnon localization in a finite spin chain. We show that, in contrast to the destruction of the magnon band and the establishment of the Wannier-Stark ladder in a vanishingly small field gradient in an infinite chain, the localization of magnon states at the chain ends preserves the memory of the magnon band. Essentially, the localization at the lower- or higher-field chain end resembles the localization of the positive- or negative-effective-mass band quasiparticles. We also show how the beat dynamics of coherent superposition of extended spin waves in a finite chain in a homogeneous or weakly inhomogeneous field transforms into magnon Bloch oscillations of the superposition of localized Wannier-Zeeman states in a strongly inhomogeneous field. We provide a semiclassical description of the magnon Bloch oscillations and show that the correspondence between the quantum and semiclassical descriptions is most accurate for Bloch oscillations of the magnon coherent states, which are built from a coherent superposition of a large number of the nearest-neighbour Wannier-Zeeman states.

Electromodulation spectroscopy of excitons in simple cubic TlCl and TlBr

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

McClelland, J.F.; Lynch, D.W.

1979-03-15

Transmission and electromodulated transmission spectra have been measured in the direct Wannier exciton region for TlCl and TlBr. The spectra were obtained at a sample temperature between 5 and 6 K for a range of applied electric fields. The data have been reduced to obtain the electric-field-induced changes in the dielectric function and compared in detail to the calculations of Blossey. The experimental results support the trends predicted by the calculations.

Nearly Perfect Triplet-Triplet Energy Transfer from Wannier Excitons to Naphthalene in Organic-Inorganic Hybrid Quantum-Well Materials

NASA Astrophysics Data System (ADS)

Ema, K.; Inomata, M.; Kato, Y.; Kunugita, H.; Era, M.

2008-06-01

We report the observation of extremely efficient energy transfer (greater than 99%) in an organic-inorganic hybrid quantum-well structure consisting of perovskite-type lead bromide well layers and naphthalene-linked ammonium barrier layers. Time-resolved photoluminescence measurements confirm that the transfer is triplet-triplet Dexter-type energy transfer from Wannier excitons in the inorganic well to the triplet state of naphthalene molecules in the organic barrier. Using measurements in the 10 300 K temperature range, we also investigated the temperature dependence of the energy transfer.

Charge Transport Properties of Durene Crystals from First-Principles.

PubMed

Motta, Carlo; Sanvito, Stefano

2014-10-14

We establish a rigorous computational scheme for constructing an effective Hamiltonian to be used for the determination of the charge carrier mobility of pure organic crystals at finite temperature, which accounts for van der Waals interactions, and it includes vibrational contributions from the entire phonon spectrum of the crystal. Such an approach is based on the ab initio framework provided by density functional theory and the construction of a tight-binding effective model via Wannier transformation. The final Hamiltonian includes coupling of the electrons to the crystals phonons, which are also calculated from density functional theory. We apply this methodology to the case of durene, a small π-conjugated molecule, which forms a high-mobility herringbone-stacked crystal. We show that accounting correctly for dispersive forces is fundamental for obtaining a high-quality phonon spectrum, in agreement with experiments. Then, the mobility as a function of temperature is calculated along different crystallographic directions and the phonons most responsible for the scattering are identified.

Polarization asymmetry in two-electron photodetachment - A cogent test of the ionization threshold law

NASA Technical Reports Server (NTRS)

Temkin, A.; Bhatia, A. K.

1988-01-01

A very sensitive test of the electron-atom ionization threshold law is suggested: for spin-aligned heavy negative ions it consists of measuring the polarization asymmetry A(PA) coming from double detachment by left- versus right-circularly polarized light. The respective yields are worked out for the Te(-) (5p)5 2P(3/2) ion. The Coulomb-dipole theory predicts A(PA) to be the ratio of two oscillating functions in sharp contrast to any power law (specifically that of Wannier, 1953) for which the ratio is expected to be a smooth function of energy.

What can one learn about material structure given a single first-principles calculation?

NASA Astrophysics Data System (ADS)

Rajen, Nicholas; Coh, Sinisa

2018-05-01

We extract a variable X from electron orbitals Ψn k and energies En k in the parent high-symmetry structure of a wide range of complex oxides: perovskites, rutiles, pyrochlores, and cristobalites. Even though calculation was done only in the parent structure, with no distortions, we show that X dictates material's true ground-state structure. We propose using Wannier functions to extract concealed variables such as X both for material structure prediction and for high-throughput approaches.

Revisiting 2D Lattice Based Spin Flip-Flop Ising Model: Magnetic Properties of a Thin Film and Its Temperature Dependence

ERIC Educational Resources Information Center

Singh, Satya Pal

2014-01-01

This paper presents a brief review of Ising's work done in 1925 for one dimensional spin chain with periodic boundary condition. Ising observed that no phase transition occurred at finite temperature in one dimension. He erroneously generalized his views in higher dimensions but that was not true. In 1941 Kramer and Wannier obtained…

Insight from first principles into the stability and magnetism of alkali-metal superoxide nanoclusters

NASA Astrophysics Data System (ADS)

Arcelus, Oier; Suaud, Nicolas; Katcho, Nebil A.; Carrasco, Javier

2017-05-01

Alkali-metal superoxides are gaining increasing interest as 2p magnetic materials for information and energy storage. Despite significant research efforts on bulk materials, gaps in our knowledge of the electronic and magnetic properties at the nanoscale still remain. Here, we focused on the role that structural details play in determining stability, electronic structure, and magnetic couplings of (MO2)n (M = Li, Na, and K, with n = 2-8) clusters. Using first-principles density functional theory based on the Perdew-Burke-Ernzerhof and Heyd-Scuseria-Ernzerhof functionals, we examined the effect of atomic structure on the relative stability of different polymorphs within each investigated cluster size. We found that small clusters prefer to form planar-ring structures, whereas non-planar geometries become more stable when increasing the cluster size. However, the crossover point depends on the nature of the alkali metal. Our analysis revealed that electrostatic interactions govern the highly ionic M-O2 bonding and ultimately control the relative stability between 2-D and 3-D geometries. In addition, we analyzed the weak magnetic couplings between superoxide molecules in (NaO2)4 clusters comparing model Hamiltonian methods based on Wannier function projections onto πg states with wave function-based multi-reference calculations.

(LaTiO3)n/(LaVO3)n as a model system for unconventional charge transfer and polar metallicity

NASA Astrophysics Data System (ADS)

Weng, Yakui; Zhang, Jun-Jie; Gao, Bin; Dong, Shuai

At interfaces between oxide materials, lattice and electronic reconstructions always play important roles in exotic phenomena. In this study, the density-functional theory and maximally localized Wannier functions are employed to investigate the (LaTiO3)n/(LaVO3)n magnetic superlattices. By considering lattice distortion and dimensional effect, many interesting interfacial physics have been found in the n = 1 superlattice, e.g. magnetic phase transition, unconventional charge transfer, and metal-insulator transition. In addition, the compatibility among the polar structure, ferrimagnetism, and metallicity is predicted in the n = 2 superlattice.

Electronic and magnetic properties of magnetoelectric compound Ca2CoSi2O7: An ab initio study

NASA Astrophysics Data System (ADS)

Chakraborty, Jayita

2018-05-01

The detailed first principle density functional theory calculations are carried out to investigate the electronic and magnetic properties of magnetoelectric compound Ca2CoSi2O7. The magnetic properties of this system are analyzed by calculating various hopping integrals as well as exchange interactions and deriving the relevant spin Hamiltonian. The dominant exchange path is visualized with Wannier functions plotting. Only intra planer nearest neighbor exchange interaction is strong in this system. The magnetocrystalline anisotropy is calculated for this system, and the results of the calculation reveal that the spin quantization axis lies in the ab plane.

Theoretical and computational studies of excitons in conjugated polymers

NASA Astrophysics Data System (ADS)

Barford, William; Bursill, Robert J.; Smith, Richard W.

2002-09-01

We present a theoretical and computational analysis of excitons in conjugated polymers. We use a tight-binding model of π-conjugated electrons, with 1/r interactions for large r. In both the weak-coupling limit (defined by W>>U) and the strong-coupling limit (defined by W<

Inelastic light scattering from plasmons tunneling between Wannier-Stark states

NASA Astrophysics Data System (ADS)

Fluegel, B.; Pfeiffer, L. N.; West, K.; Mascarenhas, A.

2018-06-01

Using inelastic light scattering, we measure the zone-center electronic excitation modes in a set of multiple quantum wells. The width of the wavefunction barriers was chosen such that it prevents significant coupling of the electron ground states between wells yet is transparent to electron tunneling under an electric field. Under these conditions, we find charge-density-like and spin-density-like plasmons whose energies do not correspond to the excitations calculated for either a single well or a set of Coulomb-coupled wells. The observed energies are proportional to the electric field strength and the lower energy modes agree with predictions for plasmons tunneling between the Wannier-Stark ladder states.

Oscillator strengths of the optical transitions in a semiconductor superlattice under an electric field

NASA Astrophysics Data System (ADS)

Tronc, P.

1992-04-01

The oscillator strengths of the optical transitions in a semiconductor superlattice under an electric field parallel to the growth axis can be calculated using a perturbative model with Bloch envelope functions. The applied electric field and the electron-hole interaction inducing formation of indirect excitons both induce strength asymmetry between the oblique +p and -p transitions of the Wannier-Stark ladder. Features of the photocurrent spectra recorded at low temperature can be accounted for by the present model in a very simple manner. Les forces d'oscillateur des transitions optiques dans un superréseau semiconducteur soumis à un champ électrique parallèle à la direction de croissance, peuvent être calculées à l'aide d'un modèle de perturbation avec des fonctions enveloppes de Bloch. Le champ électrique appliqué ainsi que l'interaction électron-trou, qui induit la formation d'excitons indirects, entraînent une asymétrie entre les forces d'oscillateur des transitions +p et -p dans l'échelle de Wannier-Stark. Certaines caractéristiques des spectres de photocourant enregistrés à basse température peuvent être prévues d'une manière très simple.

Mott transition and suppression of orbital fluctuations in orthorhombic 3d1 perovskites.

PubMed

Pavarini, E; Biermann, S; Poteryaev, A; Lichtenstein, A I; Georges, A; Andersen, O K

2004-04-30

Using t(2g) Wannier functions, a low-energy Hamiltonian is derived for orthorhombic 3d(1) transition-metal oxides. Electronic correlations are treated with a new implementation of dynamical mean-field theory for noncubic systems. Good agreement with photoemission data is obtained. The interplay of correlation effects and cation covalency (GdFeO3-type distortions) is found to suppress orbital fluctuations in LaTiO3 and even more in YTiO3, and to favor the transition to the insulating state.

Dipolar correlations and the dielectric permittivity of water.

PubMed

Sharma, Manu; Resta, Raffaele; Car, Roberto

2007-06-15

The static dielectric properties of liquid and solid water are investigated within linear response theory in the context of ab initio molecular dynamics. Using maximally localized Wannier functions to treat the macroscopic polarization we formulate a first-principles, parameter-free, generalization of Kirkwood's phenomenological theory. Our calculated static permittivity is in good agreement with experiment. Two effects of the hydrogen bonds, i.e., a significant increase of the average local moment and a local alignment of the molecular dipoles, contribute in almost equal measure to the unusually large dielectric constant of water.

Z2Pack: Numerical implementation of hybrid Wannier centers for identifying topological materials

NASA Astrophysics Data System (ADS)

Gresch, Dominik; Autès, Gabriel; Yazyev, Oleg V.; Troyer, Matthias; Vanderbilt, David; Bernevig, B. Andrei; Soluyanov, Alexey A.

2017-02-01

The intense theoretical and experimental interest in topological insulators and semimetals has established band structure topology as a fundamental material property. Consequently, identifying band topologies has become an important, but often challenging, problem, with no exhaustive solution at the present time. In this work we compile a series of techniques, some previously known, that allow for a solution to this problem for a large set of the possible band topologies. The method is based on tracking hybrid Wannier charge centers computed for relevant Bloch states, and it works at all levels of materials modeling: continuous k .p models, tight-binding models, and ab initio calculations. We apply the method to compute and identify Chern, Z2, and crystalline topological insulators, as well as topological semimetal phases, using real material examples. Moreover, we provide a numerical implementation of this technique (the Z2Pack software package) that is ideally suited for high-throughput screening of materials databases for compounds with nontrivial topologies. We expect that our work will allow researchers to (a) identify topological materials optimal for experimental probes, (b) classify existing compounds, and (c) reveal materials that host novel, not yet described, topological states.

Combined first-principles and model Hamiltonian study of the perovskite series R MnO 3 (R =La ,Pr ,Nd ,Sm ,Eu , and Gd )

NASA Astrophysics Data System (ADS)

Kováčik, Roman; Murthy, Sowmya Sathyanarayana; Quiroga, Carmen E.; Ederer, Claude; Franchini, Cesare

2016-02-01

We merge advanced ab initio schemes (standard density functional theory, hybrid functionals, and the G W approximation) with model Hamiltonian approaches (tight-binding and Heisenberg Hamiltonian) to study the evolution of the electronic, magnetic, and dielectric properties of the manganite family R MnO3 (R =La,Pr,Nd,Sm,Eu, and Gd) . The link between first principles and tight binding is established by downfolding the physically relevant subset of 3 d bands with eg character by means of maximally localized Wannier functions (MLWFs) using the VASP2WANNIER90 interface. The MLWFs are then used to construct a general tight-binding Hamiltonian written as a sum of the kinetic term, the Hund's rule coupling, the JT coupling, and the electron-electron interaction. The dispersion of the tight-binding (TB) eg bands at all levels are found to match closely the MLWFs. We provide a complete set of TB parameters which can serve as guidance for the interpretation of future studies based on many-body Hamiltonian approaches. In particular, we find that the Hund's rule coupling strength, the Jahn-Teller coupling strength, and the Hubbard interaction parameter U remain nearly constant for all the members of the R MnO3 series, whereas the nearest-neighbor hopping amplitudes show a monotonic attenuation as expected from the trend of the tolerance factor. Magnetic exchange interactions, computed by mapping a large set of hybrid functional total energies onto an Heisenberg Hamiltonian, clarify the origin of the A-type magnetic ordering observed in the early rare-earth manganite series as arising from a net negative out-of-plane interaction energy. The obtained exchange parameters are used to estimate the Néel temperature by means of Monte Carlo simulations. The resulting data capture well the monotonic decrease of the ordering temperature down the series from R =La to Gd, in agreement with experiments. This trend correlates well with the modulation of structural properties, in particular with the progressive reduction of the Mn-O-Mn bond angle which is associated with the quenching of the volume and the decrease of the tolerance factor due to the shrinkage of the ionic radii of R going from La to Gd.

Charge states of ions, and mechanisms of charge ordering transitions

NASA Astrophysics Data System (ADS)

Pickett, Warren E.; Quan, Yundi; Pardo, Victor

2014-07-01

To gain insight into the mechanism of charge ordering transitions, which conventionally are pictured as a disproportionation of an ion M as 2Mn+→M(n+1)+ + M(n-1)+, we (1) review and reconsider the charge state (or oxidation number) picture itself, (2) introduce new results for the putative charge ordering compound AgNiO2 and the dual charge state insulator AgO, and (3) analyze the cationic occupations of the actual (not formal) charge, and work to reconcile the conundrums that arise. We establish that several of the clearest cases of charge ordering transitions involve no disproportion (no charge transfer between the cations, and hence no charge ordering), and that the experimental data used to support charge ordering can be accounted for within density functional-based calculations that contain no charge transfer between cations. We propose that the charge state picture retains meaning and importance, at least in many cases, if one focuses on Wannier functions rather than atomic orbitals. The challenge of modeling charge ordering transitions with model Hamiltonians isdiscussed.

Exact Thermal Transport Properties of Gray-Arsenic using Electon-Phonon Coupling

NASA Astrophysics Data System (ADS)

Kang, Seoung-Hun; Kwon, Young-Kyun

Using various theoretical methods, we investigate the thermoelectric property of gray arsenic. Thermoelectric devices that utilize the Seebeck effect convert heat flow into electrical energy. The conversion efficiency of such a device is determined by its figure of merit or ZT value, which is related to various transport coefficients, such as Seebeck coefficient and the ratio of its electrical conductivity to its thermal counterpart for given temperature. To calculate various transport coefficients and thus the ZT values of gray arsenic, we apply the Boltzmann transport theory to its electronic and phononic structures obtained by density functional theory and density functional perturbation theory together with maximally locallized Wannier functions. During this procedure, we evaluate its relaxation time accurately by explicitly considering electron-phonon coupling. Our result reveals that gray arsenic may be used for a good p-type thermoelectric devices.

First principles calculations for liquids and solids using maximally localized Wannier functions

NASA Astrophysics Data System (ADS)

Swartz, Charles W., VI

The field of condensed matter computational physics has seen an explosion of applicability over the last 50+ years. Since the very first calculations with ENIAC and MANIAC the field has continued to pushed the boundaries of what is possible; from the first large-scale molecular dynamics simulation, to the implementation of Density Functional Theory and large scale Car-Parrinello molecular dynamics, to million-core turbulence calculations by Standford. These milestones represent not only technological advances but theoretical breakthroughs and algorithmic improvements as well. The work in this thesis was completed in the hopes of furthering such advancement, even by a small fraction. Here we will focus mainly on the calculation of electronic and structural properties of solids and liquids, where we shall implement a wide range of novel approaches that are both computational efficient and physically enlightening. To this end we routinely will work with maximally localized Wannier functions (MLWFs) which have recently seen a revival in mainstream scientific literature. MLWFs present us with interesting opportunity to calculate a localized orbital within the planewave formalism of atomistic simulations. Such a localization will prove to be invaluable in the construction of layer-based superlattice models, linear scaling hybrid functional schemes and model quasiparticle calculations. In the first application of MLWF we will look at modeling functional piezoelectricity in superlattices. Based on the locality principle of insulating superlattices, we apply the method of Wu et al to the piezoelectric strains of individual layers under iifixed displacement field. For a superlattice of arbitrary stacking sequence an accurate model is acquired for predicting piezoelectricity. By applying the model in the superlattices where ferroelectric and antiferrodistortive modes are in competition, functional piezoelectricity can be achieved. A strong nonlinear effect is observed and can be further engineered in the PbTiO3 /SrTiO3 superlattice and an interface enhancement of piezoelectricity is found in the BaTiO3 /CaTiO3 superlattice. The second project will look at The ionization potential distributions of hydrated hydroxide and hydronium which are computed within a many-body approach for electron excitations using configurations generated by ab initio molecular dynamics. The experimental features are well reproduced and found to be closely related to the molecular excitations. In the stable configurations, the ionization potential is mainly perturbed by solvent water molecules within the first solvation shell. On the other hand, electron excitation is delocalized on both proton receiving and donating complex during proton transfer, which shifts the excitation energies and broadens the spectra for both hydrated ions. The third project represents a work in progress, where we also make use of the previous electron excitation theory applied to ab initio x-ray emission spectroscopy. In this case we make use of a novel method to include the ultrafast core-hole electron dynamics present in such situations. At present we have shown only strong qualitative agreement with experiment.

Electrically tunable organic–inorganic hybrid polaritons with monolayer WS2

PubMed Central

Flatten, Lucas C.; Coles, David M.; He, Zhengyu; Lidzey, David G.; Taylor, Robert A.; Warner, Jamie H.; Smith, Jason M.

2017-01-01

Exciton-polaritons are quasiparticles consisting of a linear superposition of photonic and excitonic states, offering potential for nonlinear optical devices. The excitonic component of the polariton provides a finite Coulomb scattering cross section, such that the different types of exciton found in organic materials (Frenkel) and inorganic materials (Wannier-Mott) produce polaritons with different interparticle interaction strength. A hybrid polariton state with distinct excitons provides a potential technological route towards in situ control of nonlinear behaviour. Here we demonstrate a device in which hybrid polaritons are displayed at ambient temperatures, the excitonic component of which is part Frenkel and part Wannier-Mott, and in which the dominant exciton type can be switched with an applied voltage. The device consists of an open microcavity containing both organic dye and a monolayer of the transition metal dichalcogenide WS2. Our findings offer a perspective for electrically controlled nonlinear polariton devices at room temperature. PMID:28094281

Excitons in boron nitride single layer

NASA Astrophysics Data System (ADS)

Galvani, Thomas; Paleari, Fulvio; Miranda, Henrique P. C.; Molina-Sánchez, Alejandro; Wirtz, Ludger; Latil, Sylvain; Amara, Hakim; Ducastelle, François

2016-09-01

Boron nitride single layer belongs to the family of two-dimensional materials whose optical properties are currently receiving considerable attention. Strong excitonic effects have already been observed in the bulk and still stronger effects are predicted for single layers. We present here a detailed study of these properties by combining ab initio calculations and a tight-binding Wannier analysis in both real and reciprocal space. Due to the simplicity of the band structure with single valence (π ) and conduction (π*) bands the tight-binding analysis becomes quasiquantitative with only two adjustable parameters and provides tools for a detailed analysis of the exciton properties. Strong deviations from the usual hydrogenic model are evidenced. The ground-state exciton is not a genuine Frenkel exciton, but a very localized tightly bound one. The other ones are similar to those found in transition-metal dichalcogenides and, although more localized, can be described within a Wannier-Mott scheme.

Exciton dispersion in molecular solids

NASA Astrophysics Data System (ADS)

Cudazzo, Pierluigi; Sottile, Francesco; Rubio, Angel; Gatti, Matteo

2015-03-01

The investigation of the exciton dispersion (i.e. the exciton energy dependence as a function of the momentum carried by the electron-hole pair) is a powerful approach to identify the exciton character, ranging from the strongly localised Frenkel to the delocalised Wannier-Mott limiting cases. We illustrate this possibility at the example of four prototypical molecular solids (picene, pentacene, tetracene and coronene) on the basis of the parameter-free solution of the many-body Bethe-Salpeter equation. We discuss the mixing between Frenkel and charge-transfer excitons and the origin of their Davydov splitting in the framework of many-body perturbation theory and establish a link with model approaches based on molecular states. Finally, we show how the interplay between the electronic band dispersion and the exchange electron-hole interaction plays a fundamental role in setting the nature of the exciton. This analysis has a general validity holding also for other systems in which the electron wavefunctions are strongly localized, as in strongly correlated insulators.

Microscopic theory of the superconducting gap in the quasi-one-dimensional organic conductor (TMTSF) 2ClO4 : Model derivation and two-particle self-consistent analysis

NASA Astrophysics Data System (ADS)

Aizawa, Hirohito; Kuroki, Kazuhiko

2018-03-01

We present a first-principles band calculation for the quasi-one-dimensional (Q1D) organic superconductor (TMTSF) 2ClO4 . An effective tight-binding model with the TMTSF molecule to be regarded as the site is derived from a calculation based on maximally localized Wannier orbitals. We apply a two-particle self-consistent (TPSC) analysis by using a four-site Hubbard model, which is composed of the tight-binding model and an onsite (intramolecular) repulsive interaction, which serves as a variable parameter. We assume that the pairing mechanism is mediated by the spin fluctuation, and the sign of the superconducting gap changes between the inner and outer Fermi surfaces, which correspond to a d -wave gap function in a simplified Q1D model. With the parameters we adopt, the critical temperature for superconductivity estimated by the TPSC approach is approximately 1 K, which is consistent with experiment.

Accurate modeling of defects in graphene transport calculations

NASA Astrophysics Data System (ADS)

Linhart, Lukas; Burgdörfer, Joachim; Libisch, Florian

2018-01-01

We present an approach for embedding defect structures modeled by density functional theory into large-scale tight-binding simulations. We extract local tight-binding parameters for the vicinity of the defect site using Wannier functions. In the transition region between the bulk lattice and the defect the tight-binding parameters are continuously adjusted to approach the bulk limit far away from the defect. This embedding approach allows for an accurate high-level treatment of the defect orbitals using as many as ten nearest neighbors while keeping a small number of nearest neighbors in the bulk to render the overall computational cost reasonable. As an example of our approach, we consider an extended graphene lattice decorated with Stone-Wales defects, flower defects, double vacancies, or silicon substitutes. We predict distinct scattering patterns mirroring the defect symmetries and magnitude that should be experimentally accessible.

ABINIT: First-principles approach to material and nanosystem properties

NASA Astrophysics Data System (ADS)

Gonze, X.; Amadon, B.; Anglade, P.-M.; Beuken, J.-M.; Bottin, F.; Boulanger, P.; Bruneval, F.; Caliste, D.; Caracas, R.; Côté, M.; Deutsch, T.; Genovese, L.; Ghosez, Ph.; Giantomassi, M.; Goedecker, S.; Hamann, D. R.; Hermet, P.; Jollet, F.; Jomard, G.; Leroux, S.; Mancini, M.; Mazevet, S.; Oliveira, M. J. T.; Onida, G.; Pouillon, Y.; Rangel, T.; Rignanese, G.-M.; Sangalli, D.; Shaltaf, R.; Torrent, M.; Verstraete, M. J.; Zerah, G.; Zwanziger, J. W.

2009-12-01

ABINIT [ http://www.abinit.org] allows one to study, from first-principles, systems made of electrons and nuclei (e.g. periodic solids, molecules, nanostructures, etc.), on the basis of Density-Functional Theory (DFT) and Many-Body Perturbation Theory. Beyond the computation of the total energy, charge density and electronic structure of such systems, ABINIT also implements many dynamical, dielectric, thermodynamical, mechanical, or electronic properties, at different levels of approximation. The present paper provides an exhaustive account of the capabilities of ABINIT. It should be helpful to scientists that are not familiarized with ABINIT, as well as to already regular users. First, we give a broad overview of ABINIT, including the list of the capabilities and how to access them. Then, we present in more details the recent, advanced, developments of ABINIT, with adequate references to the underlying theory, as well as the relevant input variables, tests and, if available, ABINIT tutorials. Program summaryProgram title: ABINIT Catalogue identifier: AEEU_v1_0 Distribution format: tar.gz Journal reference: Comput. Phys. Comm. Programming language: Fortran95, PERL scripts, Python scripts Computer: All systems with a Fortran95 compiler Operating system: All systems with a Fortran95 compiler Has the code been vectorized or parallelized?: Sequential, or parallel with proven speed-up up to one thousand processors. RAM: Ranges from a few Mbytes to several hundred Gbytes, depending on the input file. Classification: 7.3, 7.8 External routines: (all optional) BigDFT [1], ETSF IO [2], libxc [3], NetCDF [4], MPI [5], Wannier90 [6] Nature of problem: This package has the purpose of computing accurately material and nanostructure properties: electronic structure, bond lengths, bond angles, primitive cell size, cohesive energy, dielectric properties, vibrational properties, elastic properties, optical properties, magnetic properties, non-linear couplings, electronic and vibrational lifetimes, etc. Solution method: Software application based on Density-Functional Theory and Many-Body Perturbation Theory, pseudopotentials, with planewaves, Projector-Augmented Waves (PAW) or wavelets as basis functions. Running time: From less than one second for the simplest tests, to several weeks. The vast majority of the >600 provided tests run in less than 30 seconds. References:[1] http://inac.cea.fr/LSim/BigDFT. [2] http://etsf.eu/index.php?page=standardization. [3] http://www.tddft.org/programs/octopus/wiki/index.php/Libxc. [4] http://www.unidata.ucar.edu/software/netcdf. [5] http://en.wikipedia.org/wiki/MessagePassingInterface. [6] http://www.wannier.org.

Phonon assisted carrier motion on the Wannier-Stark ladder

NASA Astrophysics Data System (ADS)

Cheung, Alfred; Berciu, Mona

2014-03-01

It is well known that at zero temperature and in the absence of electron-phonon coupling, the presence of an electric field leads to localization of carriers residing in a single band of finite bandwidth. In this talk, we will present an implementation of the self-consistent Born approximation (SCBA) to study the effect of weak electron-phonon coupling on the motion of a carrier in a biased system. At moderate and strong electron-phonon coupling, we supplement the SCBA, describing the string of phonons left behind by the carrier, with the momentum average approximation to describe the phonon cloud that accompanies the resulting polaron. We find that coupling to the lattice delocalizes the carrier, as expected, although long-lived resonances resulting from the Wannier-Stark states of the polaron may appear in certain regions of the parameter space. We end with a discussion of how our method can be improved to model disorder, other types of electron-phonon coupling, and electron-hole pair dissociation in a biased system.

Complete theory of symmetry-based indicators of band topology.

PubMed

Po, Hoi Chun; Vishwanath, Ashvin; Watanabe, Haruki

2017-06-30

The interplay between symmetry and topology leads to a rich variety of electronic topological phases, protecting states such as the topological insulators and Dirac semimetals. Previous results, like the Fu-Kane parity criterion for inversion-symmetric topological insulators, demonstrate that symmetry labels can sometimes unambiguously indicate underlying band topology. Here we develop a systematic approach to expose all such symmetry-based indicators of band topology in all the 230 space groups. This is achieved by first developing an efficient way to represent band structures in terms of elementary basis states, and then isolating the topological ones by removing the subset of atomic insulators, defined by the existence of localized symmetric Wannier functions. Aside from encompassing all earlier results on such indicators, including in particular the notion of filling-enforced quantum band insulators, our theory identifies symmetry settings with previously hidden forms of band topology, and can be applied to the search for topological materials.Understanding the role of topology in determining electronic structure can lead to the discovery, or appreciation, of materials with exotic properties such as protected surface states. Here, the authors present a framework for identifying topologically distinct band-structures for all 3D space groups.

An effective 2-band eg model of sulfur hydride H3S for high-Tc superconductivity

NASA Astrophysics Data System (ADS)

Nishiguchi, Kazutaka; Teranishi, Shingo; Miyao, Satoaki; Matsushita, Goh; Kusakabe, Koichi

To understand high transition temperature (Tc) superconductivity in sulfur hydride H3S, we propose an effective 2-band model having the eg symmetry as the minimal model for H3S. Two eg orbitals centered on a sulfur S atom are chosen for the smallest representation of relevant bands with the van-Hove singularity around the Fermi levels except for the Γ-centered small hole pockets by the sulfur 3 p orbitals. By using the maximally localized Wannier functions, we derive the minimal effective model preserving the body-centered cubic (bcc) crystal symmetry of the H3S phase having the highest Tc ( 203 K under pressures) among the other polymorphs of H3S.

Efficient "on-the-fly" calculation of Raman spectra from ab-initio molecular dynamics: Application to hydrophobic/hydrophilic solutes in bulk water.

PubMed

Partovi-Azar, Pouya; Kühne, Thomas D

2015-11-05

We present a novel computational method to accurately calculate Raman spectra from first principles. Together with an extension of the second-generation Car-Parrinello method of Kühne et al. (Phys. Rev. Lett. 2007, 98, 066401) to propagate maximally localized Wannier functions together with the nuclei, a speed-up of one order of magnitude can be observed. This scheme thus allows to routinely calculate finite-temperature Raman spectra "on-the-fly" by means of ab-initio molecular dynamics simulations. To demonstrate the predictive power of this approach we investigate the effect of hydrophobic and hydrophilic solutes in water solution on the infrared and Raman spectra. © 2015 Wiley Periodicals, Inc.

Slater-Koster Tight-Binding parametrization of single and few-layer Black-Phosphorus from first-principles calculations

NASA Astrophysics Data System (ADS)

Menezes, Marcos; Capaz, Rodrigo

Black Phosphorus (BP) is a promising material for applications in electronics, especially due to the tuning of its band gap by increasing the number of layers. In single-layer BP, also called Phosphorene, the P atoms form two staggered chains bonded by sp3 hybridization, while neighboring layers are bonded by Van-der-Waals interactions. In this work, we present a Tight-Binding (TB) parametrization of the electronic structure of single and few-layer BP, based on the Slater-Koster model within the two-center approximation. Our model includes all 3s and 3p orbitals, which makes this problem more complex than that of graphene, where only 2pz orbitals are needed for most purposes. The TB parameters are obtained from a least-squares fit of DFT calculations carried on the SIESTA code. We compare the results for different basis-sets used to expand the ab-initio wavefunctions and discuss their applicability. Our model can fit a larger number of bands than previously reported calculations based on Wannier functions. Moreover, our parameters have a clear physical interpretation based on chemical bonding. As such, we expect our results to be useful in a further understanding of multilayer BP and other 2D-materials characterized by strong sp3 hybridization. CNPq, FAPERJ, INCT-Nanomateriais de Carbono.

Nuclear quantum fluctuations in ice I(h).

PubMed

Moreira, Pedro Augusto Franco Pinheiro; de Koning, Maurice

2015-10-14

We discuss the role of nuclear quantum fluctuations in ice Ih, focusing on the hydrogen-bond (HB) structure and the molecular dipole-moment distribution. For this purpose we carry out DFT-based first-principles molecular dynamics and path-integral molecular dynamics simulations at T = 100 K. We analyze the HB structure in terms of a set of parameters previously employed to characterize molecular structures in the liquid phase and compute the molecular dipole moments using the maximally-localized Wannier functions. The results show that the protons experience very large digressions driven by quantum fluctuations, accompanied by major rearrangements in the electronic density. As a result of these protonic quantum fluctuations the molecular dipole-moment distribution is substantially broadened as well as shifted to a larger mean value when compared to the results obtained when such fluctuations are neglected. In terms of dielectric constants, the reconciliation between the greater mean dipole moment and experimental indications that the dielectric constant of H2O ice is lower than that of D2O ice would indicate that the topology of the HB network is sensitive to protonic quantum fluctuations.

Temperature-dependent spectral linewidths of terahertz Bloch oscillations in biased semiconductor superlattices

NASA Astrophysics Data System (ADS)

Unuma, Takeya; Matsuda, Aleph

2018-04-01

We investigate temperature-dependent spectral linewidths of Bloch oscillations in biased semiconductor superlattices experimentally and theoretically. The spectral linewidth in a GaAs-based superlattice determined by terahertz emission spectroscopy becomes larger gradually as temperature increases from 80 to 320 K. This behavior can be quantitatively reproduced by a microscopic theory of the spectral linewidth that has been extended to treat the phonon scattering and interface roughness scattering of electrons on a Wannier-Stark ladder. A detailed comparison between the terahertz measurements and theoretical simulations reveals that the LO phonon absorption process governs the increase in the spectral linewidth with increasing temperature.

System-size convergence of point defect properties: The case of the silicon vacancy

NASA Astrophysics Data System (ADS)

Corsetti, Fabiano; Mostofi, Arash A.

2011-07-01

We present a comprehensive study of the vacancy in bulk silicon in all its charge states from 2+ to 2-, using a supercell approach within plane-wave density-functional theory, and systematically quantify the various contributions to the well-known finite size errors associated with calculating formation energies and stable charge state transition levels of isolated defects with periodic boundary conditions. Furthermore, we find that transition levels converge faster with respect to supercell size when only the Γ-point is sampled in the Brillouin zone, as opposed to a dense k-point sampling. This arises from the fact that defect level at the Γ-point quickly converges to a fixed value which correctly describes the bonding at the defect center. Our calculated transition levels with 1000-atom supercells and Γ-point only sampling are in good agreement with available experimental results. We also demonstrate two simple and accurate approaches for calculating the valence band offsets that are required for computing formation energies of charged defects, one based on a potential averaging scheme and the other using maximally-localized Wannier functions (MLWFs). Finally, we show that MLWFs provide a clear description of the nature of the electronic bonding at the defect center that verifies the canonical Watkins model.

Ab initio modeling of complex amorphous transition-metal-based ceramics.

PubMed

Houska, J; Kos, S

2011-01-19

Binary and ternary amorphous transition metal (TM) nitrides and oxides are of great interest because of their suitability for diverse applications ranging from high-temperature machining to the production of optical filters or electrochromic devices. However, understanding of bonding in, and electronic structure of, these materials represents a challenge mainly due to the d electrons in their valence band. In the present work, we report ab initio calculations of the structure and electronic structure of ZrSiN materials. We focus on the methodology needed for the interpretation and automatic analysis of the bonding structure, on the effect of the length of the calculation on the convergence of individual quantities of interest and on the electronic structure of materials. We show that the traditional form of the Wannier function center-based algorithm fails due to the presence of d electrons in the valence band. We propose a modified algorithm, which allows one to analyze bonding structure in TM-based systems. We observe an appearance of valence p states of TM atoms in the electronic spectra of such systems (not only ZrSiN but also NbO(x) and WAuO), and examine the importance of the p states for the character of the bonding as well as for facilitating the bonding analysis. The results show both the physical phenomena and the computational methodology valid for a wide range of TM-based ceramics.

Large negative differential resistance in graphene nanoribbon superlattices

NASA Astrophysics Data System (ADS)

Tseng, P.; Chen, C. H.; Hsu, S. A.; Hsueh, W. J.

2018-05-01

A graphene nanoribbon superlattice with a large negative differential resistance (NDR) is proposed. Our results show that the peak-to-valley ratio (PVR) of the graphene superlattices can reach 21 at room temperature with bias voltages between 90-220 mV, which is quite large compared with the one of traditional graphene-based devices. It is found that the NDR is strongly influenced by the thicknesses of the potential barrier. Therefore, the NDR effect can be optimized by designing a proper barrier thickness. The large NDR effect can be attributed to the splitting of the gap in transmission spectrum (segment of Wannier-Stark ladder) with larger thicknesses of barrier when the applied voltage increases.

Electrostatics of electron-hole interactions in van der Waals heterostructures

NASA Astrophysics Data System (ADS)

Cavalcante, L. S. R.; Chaves, A.; Van Duppen, B.; Peeters, F. M.; Reichman, D. R.

2018-03-01

The role of dielectric screening of electron-hole interaction in van der Waals heterostructures is theoretically investigated. A comparison between models available in the literature for describing these interactions is made and the limitations of these approaches are discussed. A simple numerical solution of Poisson's equation for a stack of dielectric slabs based on a transfer matrix method is developed, enabling the calculation of the electron-hole interaction potential at very low computational cost and with reasonable accuracy. Using different potential models, direct and indirect exciton binding energies in these systems are calculated within Wannier-Mott theory, and a comparison of theoretical results with recent experiments on excitons in two-dimensional materials is discussed.

Structural γ-ε phase transition in Fe-Mn alloys from a CPA  +  DMFT approach.

PubMed

Belozerov, A S; Poteryaev, A I; Skornyakov, S L; Anisimov, V I

2015-11-25

We present a computational scheme for total energy calculations of disordered alloys with strong electronic correlations. It employs the coherent potential approximation combined with the dynamical mean-field theory and allows one to study the structural transformations. The material-specific Hamiltonians in the Wannier function basis are obtained by density functional theory. The proposed computational scheme is applied to study the γ-ε structural transition in paramagnetic Fe-Mn alloys for Mn content from 10 to 20 at.%. The electronic correlations are found to play a crucial role in this transition. The calculated transition temperature decreases with increasing Mn content and is in good agreement with experiment. We demonstrate that in contrast to the α-γ transition in pure iron, the γ-ε transition in Fe-Mn alloys is driven by a combination of kinetic and Coulomb energies. The latter is found to be responsible for the decrease of the γ-ε transition temperature with Mn content.

Quantum carpets in a one-dimensional tilted optical lattices

NASA Astrophysics Data System (ADS)

Parra Murillo, Carlos Alberto; Muã+/-Oz Arias, Manuel Humberto; Madroã+/-Ero, Javier

A unit filling Bose-Hubbard Hamiltonian embedded in a strong Stark field is studied in the off-resonant regime inhibiting single- and many-particle first-order tunneling resonances. We investigate the occurrence of coherent dipole wavelike propagation along an optical lattice by means of an effective Hamiltonian accounting for second-order tunneling processes. It is shown that dipole wave function evolution in the short-time limit is ballistic and that finite-size effects induce dynamical self-interference patterns known as quantum carpets. We also present the effects of the border right after the first reflection, showing that the wave function diffuses normally with the variance changing linearly in time. This work extends the rich physical phenomenology of tilted one-dimensional lattice systems in a scenario of many interacting quantum particles, the so-called many-body Wannier-Stark system. The authors acknownledge the finantial support of the Universidad del Valle (project CI 7996). C. A. Parra-Murillo greatfully acknowledges the financial support of COLCIENCIAS (Grant 656).

Preface: Introductory Remarks: Linear Scaling Methods

NASA Astrophysics Data System (ADS)

Bowler, D. R.; Fattebert, J.-L.; Gillan, M. J.; Haynes, P. D.; Skylaris, C.-K.

2008-07-01

It has been just over twenty years since the publication of the seminal paper on molecular dynamics with ab initio methods by Car and Parrinello [1], and the contribution of density functional theory (DFT) and the related techniques to physics, chemistry, materials science, earth science and biochemistry has been huge. Nevertheless, significant improvements are still being made to the performance of these standard techniques; recent work suggests that speed improvements of one or even two orders of magnitude are possible [2]. One of the areas where major progress has long been expected is in O(N), or linear scaling, DFT, in which the computer effort is proportional to the number of atoms. Linear scaling DFT methods have been in development for over ten years [3] but we are now in an exciting period where more and more research groups are working on these methods. Naturally there is a strong and continuing effort to improve the efficiency of the methods and to make them more robust. But there is also a growing ambition to apply them to challenging real-life problems. This special issue contains papers submitted following the CECAM Workshop 'Linear-scaling ab initio calculations: applications and future directions', held in Lyon from 3-6 September 2007. A noteworthy feature of the workshop is that it included a significant number of presentations involving real applications of O(N) methods, as well as work to extend O(N) methods into areas of greater accuracy (correlated wavefunction methods, quantum Monte Carlo, TDDFT) and large scale computer architectures. As well as explicitly linear scaling methods, the conference included presentations on techniques designed to accelerate and improve the efficiency of standard (that is non-linear-scaling) methods; this highlights the important question of crossover—that is, at what size of system does it become more efficient to use a linear-scaling method? As well as fundamental algorithmic questions, this brings up implementation questions relating to parallelization (particularly with multi-core processors starting to dominate the market) and inherent scaling and basis sets (in both normal and linear scaling codes). For now, the answer seems to lie between 100-1,000 atoms, though this depends on the type of simulation used among other factors. Basis sets are still a problematic question in the area of electronic structure calculations. The linear scaling community has largely split into two camps: those using relatively small basis sets based on local atomic-like functions (where systematic convergence to the full basis set limit is hard to achieve); and those that use necessarily larger basis sets which allow convergence systematically and therefore are the localised equivalent of plane waves. Related to basis sets is the study of Wannier functions, on which some linear scaling methods are based and which give a good point of contact with traditional techniques; they are particularly interesting for modelling unoccupied states with linear scaling methods. There are, of course, as many approaches to linear scaling solution for the density matrix as there are groups in the area, though there are various broad areas: McWeeny-based methods, fragment-based methods, recursion methods, and combinations of these. While many ideas have been in development for several years, there are still improvements emerging, as shown by the rich variety of the talks below. Applications using O(N) DFT methods are now starting to emerge, though they are still clearly not trivial. Once systems to be simulated cross the 10,000 atom barrier, only linear scaling methods can be applied, even with the most efficient standard techniques. One of the most challenging problems remaining, now that ab initio methods can be applied to large systems, is the long timescale problem. Although much of the work presented was concerned with improving the performance of the codes, and applying them to scientificallyimportant problems, there was another important theme: extending functionality. The search for greater accuracy has given an implementation of density functional designed to model van der Waals interactions accurately as well as local correlation, TDDFT and QMC and GW methods which, while not explicitly O(N), take advantage of localisation. All speakers at the workshop were invited to contribute to this issue, but not all were able to do this. Hence it is useful to give a complete list of the talks presented, with the names of the sessions; however, many talks fell within more than one area. This is an exciting time for linear scaling methods, which are already starting to contribute significantly to important scientific problems. Applications to nanostructures and biomolecules A DFT study on the structural stability of Ge 3D nanostructures on Si(001) using CONQUEST Tsuyoshi Miyazaki, D R Bowler, M J Gillan, T Otsuka and T Ohno Large scale electronic structure calculation theory and several applications Takeo Fujiwara and Takeo Hoshi ONETEP:Linear-scaling DFT with plane waves Chris-Kriton Skylaris, Peter D Haynes, Arash A Mostofi, Mike C Payne Maximally-localised Wannier functions as building blocks for large-scale electronic structure calculations Arash A Mostofi and Nicola Marzari A linear scaling three dimensional fragment method for ab initio calculations Lin-Wang Wang, Zhengji Zhao, Juan Meza Peta-scalable reactive Molecular dynamics simulation of mechanochemical processes Aiichiro Nakano, Rajiv K. Kalia, Ken-ichi Nomura, Fuyuki Shimojo and Priya Vashishta Recent developments and applications of the real-space multigrid (RMG) method Jerzy Bernholc, M Hodak, W Lu, and F Ribeiro Energy minimisation functionals and algorithms CONQUEST: A linear scaling DFT Code David R Bowler, Tsuyoshi Miyazaki, Antonio Torralba, Veronika Brazdova, Milica Todorovic, Takao Otsuka and Mike Gillan Kernel optimisation and the physical significance of optimised local orbitals in the ONETEP code Peter Haynes, Chris-Kriton Skylaris, Arash Mostofi and Mike Payne A miscellaneous overview of SIESTA algorithms Jose M Soler Wavelets as a basis set for electronic structure calculations and electrostatic problems Stefan Goedecker Wavelets as a basis set for linear scaling electronic structure calculationsMark Rayson O(N) Krylov subspace method for large-scale ab initio electronic structure calculations Taisuke Ozaki Linear scaling calculations with the divide-and-conquer approach and with non-orthogonal localized orbitals Weitao Yang Toward efficient wavefunction based linear scaling energy minimization Valery Weber Accurate O(N) first-principles DFT calculations using finite differences and confined orbitals Jean-Luc Fattebert Linear-scaling methods in dynamics simulations or beyond DFT and ground state properties An O(N) time-domain algorithm for TDDFT Guan Hua Chen Local correlation theory and electronic delocalization Joseph Subotnik Ab initio molecular dynamics with linear scaling: foundations and applications Eiji Tsuchida Towards a linear scaling Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics Thomas Kühne, Michele Ceriotti, Matthias Krack and Michele Parrinello Partial linear scaling for quantum Monte Carlo calculations on condensed matter Mike Gillan Exact embedding of local defects in crystals using maximally localized Wannier functions Eric Cancès Faster GW calculations in larger model structures using ultralocalized nonorthogonal Wannier functions Paolo Umari Other approaches for linear-scaling, including methods formetals Partition-of-unity finite element method for large, accurate electronic-structure calculations of metals John E Pask and Natarajan Sukumar Semiclassical approach to density functional theory Kieron Burke Ab initio transport calculations in defected carbon nanotubes using O(N) techniques Blanca Biel, F J Garcia-Vidal, A Rubio and F Flores Large-scale calculations with the tight-binding (screened) KKR method Rudolf Zeller Acknowledgments We gratefully acknowledge funding for the workshop from the UK CCP9 network, CECAM and the ESF through the PsiK network. DRB, PDH and CKS are funded by the Royal Society. References [1] Car R and Parrinello M 1985 Phys. Rev. Lett. 55 2471 [2] Kühne T D, Krack M, Mohamed F R and Parrinello M 2007 Phys. Rev. Lett. 98 066401 [3] Goedecker S 1999 Rev. Mod. Phys. 71 1085

Photo-Double Ionization: Threshold Law and Low-Energy Behavior

NASA Technical Reports Server (NTRS)

Bhatia, A. K.; Temkin, A.

2007-01-01

The threshold law for photoejection of two electrons from atoms (PDI) is derived from a modification of the Coulomb-dipole (C-D) theory. The C-D theory applies to two-electron ejection from negative ions (photo-double detachment:PDD). The modification consists of correctly accounting for the fact that in PDI that the two escaping electrons see a Coulomb field, asymptotically no matter what their relative distances from the residual ion are. We find in the contralinear spherically symmetric model that the analytic threshold law Q(E), i.e. the yield of residual ions, to be Q Integral of (E) varies as E + (C(sub w) E(sup gamma W)) +CE(sup 5/4) sin [1/2 ln E + phi]/ln(E). The first and third terms are beyond the Wannier law. Our threshold law can only be rigorously justified for residual energies <= 10(exp -3) eV. Nevertheless in the present experimental range (0.1 - 4 eV), the form, even without the second term, can be fitted to experimental results of PDI for He, Li, and Be, in contrast to the Wannier law which has a larger deviation from the data for Li and Be.

Semimetallization of dielectrics in strong optical fields

PubMed Central

Kwon, Ojoon; Paasch-Colberg, Tim; Apalkov, Vadym; Kim, Bum-Kyu; Kim, Ju-Jin; Stockman, Mark I.; Kim, D.

2016-01-01

At the heart of ever growing demands for faster signal processing is ultrafast charge transport and control by electromagnetic fields in semiconductors. Intense optical fields have opened fascinating avenues for new phenomena and applications in solids. Because the period of optical fields is on the order of a femtosecond, the current switching and its control by an optical field may pave a way to petahertz optoelectronic devices. Lately, a reversible semimetallization in fused silica on a femtosecond time scale by using a few-cycle strong field (~1 V/Å) is manifested. The strong Wannier-Stark localization and Zener-type tunneling were expected to drive this ultrafast semimetallization. Wider spread of this technology demands better understanding of whether the strong field behavior is universally similar for different dielectrics. Here we employ a carrier-envelope-phase stabilized, few-cycle strong optical field to drive the semimetallization in sapphire, calcium fluoride and quartz and to compare this phenomenon and show its remarkable similarity between them. The similarity in response of these materials, despite the distinguishable differences in their physical properties, suggests the universality of the physical picture explained by the localization of Wannier-Stark states. Our results may blaze a trail to PHz-rate optoelectronics. PMID:26888147

Semimetallization of dielectrics in strong optical fields

DOE PAGES

Kwon, Ojoon; Paasch-Colberg, Tim; Apalkov, Vadym; ...

2016-02-18

At the heart of ever growing demands for faster signal processing is ultrafast charge transport and control by electromagnetic fields in semiconductors. Intense optical fields have opened fascinating avenues for new phenomena and applications in solids. Because the period of optical fields is on the order of a femtosecond, the current switching and its control by an optical field may pave a way to petahertz optoelectronic devices. Lately, a reversible semimetallization in fused silica on a femtosecond time scale by using a few-cycle strong field (~1 V/Å) is manifested. The strong Wannier-Stark localization and Zener-type tunneling were expected to drivemore » this ultrafast semimetallization. Wider spread of this technology demands better understanding of whether the strong field behavior is universally similar for different dielectrics. Here we employ a carrier-envelope-phase stabilized, few-cycle strong optical field to drive the semimetallization in sapphire, calcium fluoride and quartz and to compare this phenomenon and show its remarkable similarity between them. The similarity in response of these materials, despite the distinguishable differences in their physical properties, suggests the universality of the physical picture explained by the localization of Wannier-Stark states. Lastly, our results may blaze a trail to PHz-rate optoelectronics.« less

Semimetallization of dielectrics in strong optical fields.

PubMed

Kwon, Ojoon; Paasch-Colberg, Tim; Apalkov, Vadym; Kim, Bum-Kyu; Kim, Ju-Jin; Stockman, Mark I; Kim, D

2016-02-18

At the heart of ever growing demands for faster signal processing is ultrafast charge transport and control by electromagnetic fields in semiconductors. Intense optical fields have opened fascinating avenues for new phenomena and applications in solids. Because the period of optical fields is on the order of a femtosecond, the current switching and its control by an optical field may pave a way to petahertz optoelectronic devices. Lately, a reversible semimetallization in fused silica on a femtosecond time scale by using a few-cycle strong field (~1 V/Å) is manifested. The strong Wannier-Stark localization and Zener-type tunneling were expected to drive this ultrafast semimetallization. Wider spread of this technology demands better understanding of whether the strong field behavior is universally similar for different dielectrics. Here we employ a carrier-envelope-phase stabilized, few-cycle strong optical field to drive the semimetallization in sapphire, calcium fluoride and quartz and to compare this phenomenon and show its remarkable similarity between them. The similarity in response of these materials, despite the distinguishable differences in their physical properties, suggests the universality of the physical picture explained by the localization of Wannier-Stark states. Our results may blaze a trail to PHz-rate optoelectronics.

Subcontract Report: Diffusion Mechanisms and Bond Dynamics in Solid Electrolyte Ion-Conductors

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

Zevgolis, A.; Hall, A.; Alvez, T.

2017-10-03

We employ first-principles molecular dynamics simulations and Maximally Localized Wannier Function (MLWF) analysis to explore how halide substitution and nano-phase microstructures affect diffusivity, through the activation energy barrier - E a and D 0, in the solid electrolyte Li 3InBr 6-xCl x. We find that nano-phase microstructures with x=3 (50-50 Br-Cl) mixed composition have a higher diffusivity compared to x=2 and x=3 solid solutions. There is a positive linear relationship between ln(D 0.) and E a, which suggests that for superionic conductivity optimizing both the activation energy and the D 0 is important. Bond frustration due to mismatch in crystalmore » geometry and ideal coordination number leads to especially high diffusivity through a high D 0 in the x=3 composition.« less

Bath-induced correlations in an infinite-dimensional Hilbert space

NASA Astrophysics Data System (ADS)

Nizama, Marco; Cáceres, Manuel O.

2017-09-01

Quantum correlations between two free spinless dissipative distinguishable particles (interacting with a thermal bath) are studied analytically using the quantum master equation and tools of quantum information. Bath-induced coherence and correlations in an infinite-dimensional Hilbert space are shown. We show that for temperature T> 0 the time-evolution of the reduced density matrix cannot be written as the direct product of two independent particles. We have found a time-scale that characterizes the time when the bath-induced coherence is maximum before being wiped out by dissipation (purity, relative entropy, spatial dispersion, and mirror correlations are studied). The Wigner function associated to the Wannier lattice (where the dissipative quantum walks move) is studied as an indirect measure of the induced correlations among particles. We have supported the quantum character of the correlations by analyzing the geometric quantum discord.

Magnetism and transport properties of layered rare-earth cobaltates Ln{sub 0.3}CoO{sub 2}

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

Knížek, K., E-mail: knizek@fzu.cz; Novák, P.; Jirák, Z.

2015-05-07

The ab-initio (GGA+U) electronic structure calculations of layered cobaltates Ln{sub 0.3}CoO{sub 2} (Ln = La, Pr, Nd) prepared by ionic exchange from Na{sub 0.90}CoO{sub 2} precursors have been performed. The data are used for numerical modeling of Seebeck coefficient within Boltzmann transport theory using BoltzTraP program [G. K. H. Madsen and D. J. Singh, Comput. Phys. Commun. 175, 67 (2006)], as well as for determination of the crystal field split levels of rare-earth ions using a method based on a transformation of Bloch states into the basis of Wannier functions [P. Novák et al., Phys. Rev. B 87, 205139 (2013)]. An overallmore » agreement with observed magnetism and transport properties is obtained. In particular, the high p-type thermopower is well reproduced in a broad temperature range, but instead of theoretical linear decrease down to the lowest temperatures, the real systems exhibit an anomalous change of Seebeck sign, which might be related to the change of bare metallic carriers into the polaronic ones.« less

First-Principles Study of Superconductivity in Ultra- thin Pb Films

NASA Astrophysics Data System (ADS)

Noffsinger, Jesse; Cohen, Marvin L.

2010-03-01

Recently, superconductivity in ultrathin layered Pb has been confirmed in samples with as few as two atomic layers [S. Qin, J. Kim, Q. Niu, and C.-K. Shih, Science 2009]. Interestingly, the prototypical strong-coupling superconductor exhibits different Tc's for differing surface reconstructions in samples with only two monolayers. Additionally, Tc is seen to oscillate as the number of atomic layers is increased. Using first principles techniques based on Wannier functions, we analyze the electronic structure, lattice dynamics and electron-phonon coupling for varying thicknesses and surface reconstructions of layered Pb. We discuss results as they relate to superconductivity in the bulk, for which accurate calculations of superconducting properties can be compared to experiment [W. L. McMillan and J.M. Rowell, PRL 1965]. This work was supported by National Science Foundation Grant No. DMR07-05941, the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. Computational resources have been provided by the Lawrencium computational cluster resource provided by the IT Division at the Lawrence Berkeley National Laboratory (Supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231)

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

Lopez-Bezanilla, Alejandro

By means of a multi-scale first-principles approach, a description of the local electronic structure of 2D and narrow phosphorene sheets with various types of modifications is presented. Firtly, a rational argument based on the geometry of the pristine and modified P network, and supported by the Wannier functions formalism is introduced to describe a hybridization model of the P atomic orbitals. Ab initio calculations show that non-isoelectronic foreign atoms form quasi-bound states at varying energy levels and create different polarization states depending on the number of valence electrons between P and the doping atom. The quantum transport properties of modifiedmore » phosphorene ribbons are further described with great accuracy. The distortions on the electronic bands induced by the external species lead to strong backscattering effects on the propagating charge carriers. Depending on the energy of the charge carrier and the type of doping, the conduction may range from the diffusive to the localized regime. Interstitial defects at vacant sites lead to homogeneous transport fingerprints across different types of doping atoms. We suggest that the relatively low values of charge mobility reported in experimental measurements may have its origin in the presence of defects.« less

Spin dependence of ferroelectric polarization in the double exchange model for manganites

NASA Astrophysics Data System (ADS)

Solovyev, I. V.; Nikolaev, S. A.

2014-11-01

The double exchange (DE) model is systematically applied for studying the coupling between ferroelectric (FE) and magnetic orders in several prototypical types of multiferroic manganites. The model itself was constructed for the magnetically active Mn 3 d bands in the basis of Wannier functions and includes the effect of screened onsite Coulomb interactions in the Hartree-Fock approximation. All model parameters were derived from the first-principles electronic-structure calculations. The essence of our approach for the FE polarization is to use the Berry-phase theory, formulated in terms of occupied Wannier functions, and to evaluate the asymmetric spin-dependent change of these functions in the framework of the DE model. This enables us to quantify the effect of the magnetic symmetry breaking and derive several useful expressions for the electronic polarization P , depending on the relative directions of spins. The spin dependence of P in the DE model is given by the isotropic correlation functions ei.ej between directions of neighboring spins. Despite formal similarity with the magnetostriction mechanism, the magnetoelectric coupling in the proposed DE theory is not related to the magnetically driven FE atomic displacements and can exist even in compounds with the centrosymmetric crystal structure, if the spatial distribution of ei.ej does not respect the inversion symmetry. The proposed theory is applied to the solution of three major problems: (i) the magnetic-state dependence of P in hexagonal manganites, using YMnO3 as an example; (ii) the microscopic relationship between canted ferromagnetism and P in monoclinic BiMnO3; (iii) the origin of FE activity in orthorhombic manganites. Particularly, we will show that for an arbitrary noncollinear magnetic structure, propagating along the orthorhombic b axis and antiferromagnetically coupled along the c axis, the polarization is induced by an inhomogeneous distribution of spins and can be obtained by scaling the one of the E-type antiferromagnetic (AFM) phase with the prefactor depending only on the relative directions of spins and being the measure of this spin inhomogeneity. This picture works equally well for the twofold (HoMnO3) and fourfold (TbMnO3) periodic manganites. The basic difference is that, even despite some spin canting of the relativistic origin and deviation from the collinear E-type AFM alignment, the twofold periodic magnetic structure remains strongly inhomogeneous, which leads to large P . On the contrary, the fourfold periodic magnetic structure can be viewed as a moderately distorted homogeneous spin spiral, which corresponds to much weaker P .

Wave-function-based approach to quasiparticle bands: Insight into the electronic structure of c-ZnS

NASA Astrophysics Data System (ADS)

Stoyanova, A.; Hozoi, L.; Fulde, P.; Stoll, H.

2011-05-01

Ab initio wave-function-based methods are employed for the study of quasiparticle energy bands of zinc-blende ZnS, with focus on the Zn 3d “semicore” states. The relative energies of these states with respect to the top of the S 3p valence bands appear to be poorly described as compared to experimental values not only within the local density approximation (LDA), but also when many-body corrections within the GW approximation are applied to the LDA or LDA + U mean-field solutions [T. Miyake, P. Zhang, M. L. Cohen, and S. G. Louie, Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.74.245213 74, 245213 (2006)]. In the present study, we show that for the accurate description of the Zn 3d states a correlation treatment based on wave-function methods is needed. Our study rests on a local Hamiltonian approach which rigorously describes the short-range polarization and charge redistribution effects around an extra hole or electron placed into the valence respective conduction bands of semiconductors and insulators. The method also facilitates the computation of electron correlation effects beyond relaxation and polarization. The electron correlation treatment is performed on finite clusters cut off the infinite system. The formalism makes use of localized Wannier functions and embedding potentials derived explicitly from prior periodic Hartree-Fock calculations. The on-site and nearest-neighbor charge relaxation lead to corrections of several eV to the Hartree-Fock band energies and gap. Corrections due to long-range polarization are of the order of 1.0 eV. The dispersion of the Hartree-Fock bands is only slightly affected by electron correlations. We find the Zn 3d “semicore” states to lie ~9.0 eV below the top of the S 3p valence bands, in very good agreement with values from valence-band x-ray photoemission.

Porting ONETEP to graphical processing unit-based coprocessors. 1. FFT box operations.

PubMed

Wilkinson, Karl; Skylaris, Chris-Kriton

2013-10-30

We present the first graphical processing unit (GPU) coprocessor-enabled version of the Order-N Electronic Total Energy Package (ONETEP) code for linear-scaling first principles quantum mechanical calculations on materials. This work focuses on porting to the GPU the parts of the code that involve atom-localized fast Fourier transform (FFT) operations. These are among the most computationally intensive parts of the code and are used in core algorithms such as the calculation of the charge density, the local potential integrals, the kinetic energy integrals, and the nonorthogonal generalized Wannier function gradient. We have found that direct porting of the isolated FFT operations did not provide any benefit. Instead, it was necessary to tailor the port to each of the aforementioned algorithms to optimize data transfer to and from the GPU. A detailed discussion of the methods used and tests of the resulting performance are presented, which show that individual steps in the relevant algorithms are accelerated by a significant amount. However, the transfer of data between the GPU and host machine is a significant bottleneck in the reported version of the code. In addition, an initial investigation into a dynamic precision scheme for the ONETEP energy calculation has been performed to take advantage of the enhanced single precision capabilities of GPUs. The methods used here result in no disruption to the existing code base. Furthermore, as the developments reported here concern the core algorithms, they will benefit the full range of ONETEP functionality. Our use of a directive-based programming model ensures portability to other forms of coprocessors and will allow this work to form the basis of future developments to the code designed to support emerging high-performance computing platforms. Copyright © 2013 Wiley Periodicals, Inc.

Dispersion interactions in Density Functional Theory

NASA Astrophysics Data System (ADS)

Andrinopoulos, Lampros; Hine, Nicholas; Mostofi, Arash

2012-02-01

Semilocal functionals in Density Functional Theory (DFT) achieve high accuracy simulating a wide range of systems, but miss the effect of dispersion (vdW) interactions, important in weakly bound systems. We study two different methods to include vdW in DFT: First, we investigate a recent approach [1] to evaluate the vdW contribution to the total energy using maximally-localized Wannier functions. Using a set of simple dimers, we show that it has a number of shortcomings that hamper its predictive power; we then develop and implement a series of improvements [2] and obtain binding energies and equilibrium geometries in closer agreement to quantum-chemical coupled-cluster calculations. Second, we implement the vdW-DF functional [3], using Soler's method [4], within ONETEP [5], a linear-scaling DFT code, and apply it to a range of systems. This method within a linear-scaling DFT code allows the simulation of weakly bound systems of larger scale, such as organic/inorganic interfaces, biological systems and implicit solvation models. [1] P. Silvestrelli, JPC A 113, 5224 (2009). [2] L. Andrinopoulos et al, JCP 135, 154105 (2011). [3] M. Dion et al, PRL 92, 246401 (2004). [4] G. Rom'an-P'erez, J.M. Soler, PRL 103, 096102 (2009). [5] C. Skylaris et al, JCP 122, 084119 (2005).

Wannier-Stark localization of a strongly coupled asymmetric double-well GaAs/AlAs superlattice

NASA Astrophysics Data System (ADS)

Kawashima, Kenji; Matsumoto, Takeshi; Arima, Kiyotoku; Ohsumi, Takahiro; Nogami, Takamitsu; Satoh, Kazuo; Fujiwara, Kenzo

2000-06-01

A novel new type of superlattice (SL) structure which consists of strongly coupled asymmetric double-well (ADW) in one period have been investigated to introduce a new degree of freedom for the device funtionality. The GaAs/A1As ADS-SL contained in a p-i-n diode structure was grown by molecular beam epitaxy, and the electroabsorption properties were measured by low temperature photocurrent spectroscopy. It is found that the introduction of the confinement potential asymmetry with respect to electric field will lead to the selectivity of spatially indirect Stark-ladder transitions associated with two different types of the localized hole states, thus providing a new way of modulating the oscillator strengths. Assignment of the possible optical transitions from the miniband to the Stark-ladder regimes as a function of field strength is elucidated in detail by transfer matrix calculations.

Holographic maps of quasiparticle interference

NASA Astrophysics Data System (ADS)

Dalla Torre, Emanuele G.; He, Yang; Demler, Eugene

2016-11-01

The analysis of Fourier-transformed scanning tunnelling microscopy images with subatomic resolution is a common tool for studying the properties of quasiparticle excitations in strongly correlated materials. Although Fourier amplitudes are generally complex valued, earlier analysis primarily focused on their absolute values. Their complex phases were often deemed random, and thus irrelevant, due to the unknown positions of the impurities in the sample. Here we show how to factor out these random phases by analysing overlaps between Fourier amplitudes that differ by reciprocal lattice vectors. The resulting holographic maps provide important and previously unknown information about the electronic structures. When applied to superconducting cuprates, our method solves a long-standing puzzle of the dichotomy between equivalent wavevectors. We show that d-wave Wannier functions of the conduction band provide a natural explanation for experimental results that were interpreted as evidence for competing unconventional charge modulations. Our work opens a new pathway to identify the nature of electronic states in scanning tunnelling microscopy.

Photo-Double Ionization: Threshold Law and Low-Energy Behavior

NASA Technical Reports Server (NTRS)

Bhatia, Anand

2008-01-01

The threshold law for photoejection of two electrons from atoms (PDI) is derived from a modification of the Coulomb-dipole (C-D) theory. The C-D theory applies to two-electron ejection from negative ions (photo-double detachment:PDD). The modification consists of correctly accounting for the fact that in PDI that the two escaping electrons see a Coulomb field, asymptotically no matter what their relative distances from the residual ion are. We find in the contralinear spherically symmetric model that the analytic threshold law Q(E),i. e. the yield of residual ions, to be Qf(E)approaches E + CwE(sup gamma(w)) + CE(sup 5/4)sin[1/2 ln(E + theta)]/ln(E). The first and third terms are beyond the Wannier law. Our threshold law can only be rigorously justified for residual energies less than or equal to 10(exp -3) eV. Nevertheless in the present experimental range (0.1 - 4 eV), the form, even without the second term, can be fitted to experimental results of PDI for He, Li, and Be, in contrast to the Wannier law which has a larger deviation from the data for Li and Be, for both of which the data show signs of modulation.

Large-Scale Hybrid Density Functional Theory Calculations in the Condensed-Phase: Ab Initio Molecular Dynamics in the Isobaric-Isothermal Ensemble

NASA Astrophysics Data System (ADS)

Ko, Hsin-Yu; Santra, Biswajit; Distasio, Robert A., Jr.; Wu, Xifan; Car, Roberto

Hybrid functionals are known to alleviate the self-interaction error in density functional theory (DFT) and provide a more accurate description of the electronic structure of molecules and materials. However, hybrid DFT in the condensed-phase has a prohibitively high associated computational cost which limits their applicability to large systems of interest. In this work, we present a general-purpose order(N) implementation of hybrid DFT in the condensed-phase using Maximally localized Wannier function; this implementation is optimized for massively parallel computing architectures. This algorithm is used to perform large-scale ab initio molecular dynamics simulations of liquid water, ice, and aqueous ionic solutions. We have performed simulations in the isothermal-isobaric ensemble to quantify the effects of exact exchange on the equilibrium density properties of water at different thermodynamic conditions. We find that the anomalous density difference between ice I h and liquid water at ambient conditions as well as the enthalpy differences between ice I h, II, and III phases at the experimental triple point (238 K and 20 Kbar) are significantly improved using hybrid DFT over previous estimates using the lower rungs of DFT This work has been supported by the Department of Energy under Grants No. DE-FG02-05ER46201 and DE-SC0008626.

Effect of atomic-scale defects and dopants on phosphorene electronic structure and quantum transport properties

DOE PAGES

Lopez-Bezanilla, Alejandro

2016-01-20

By means of a multi-scale first-principles approach, a description of the local electronic structure of 2D and narrow phosphorene sheets with various types of modifications is presented. Firtly, a rational argument based on the geometry of the pristine and modified P network, and supported by the Wannier functions formalism is introduced to describe a hybridization model of the P atomic orbitals. Ab initio calculations show that non-isoelectronic foreign atoms form quasi-bound states at varying energy levels and create different polarization states depending on the number of valence electrons between P and the doping atom. The quantum transport properties of modifiedmore » phosphorene ribbons are further described with great accuracy. The distortions on the electronic bands induced by the external species lead to strong backscattering effects on the propagating charge carriers. Depending on the energy of the charge carrier and the type of doping, the conduction may range from the diffusive to the localized regime. Interstitial defects at vacant sites lead to homogeneous transport fingerprints across different types of doping atoms. We suggest that the relatively low values of charge mobility reported in experimental measurements may have its origin in the presence of defects.« less

Comparison of Ab initio Low-Energy Models for LaFePO, LaFeAsO, BaFe2As2, LiFeAs, FeSe, and FeTe

NASA Astrophysics Data System (ADS)

Nakamura, Kazuma; Miyake, Takashi; Arita, Ryotaro; Imada, Masatoshi

2010-03-01

We present effective low-energy models for LaFePO and LaFeAsO (1111 family), BaFe2As2 (122), LiFeAs (111), and FeSe and FeTe (11) [1], based on ab initio downfolding scheme, a constrained random-phase-approximation method combined with maximally localized Wannier functions. Comparison among the effective models, derived for 5 Fe-3d bands, provides a basis for interpreting physics/chemistry; material dependences of electron correlations, a multiband character entangled by the 3d orbitals, and the geometrical frustration depending on hybridizations between iron and pnictogen/chalcogen orbitals. We found that LaFePO in the 1111 family resides in the weak correlation regime, while LaFeAsO and 111/122 compounds are the intermediate region and FeSe and FeTe in the 11 family are located in the strong correlation regime. A principal parameter relevant to the physics is clarified to be the pnictogen/chalcogen height from the iron layer. Implications in low-energy properties including magnetism and superconductivity are discussed. [1] T. Miyake, K. Nakamura, R. Arita, and M. Imada, arXiv:0911.3705.

Tailoring topological states in silicene using different halogen-passivated Si(111) substrates

NASA Astrophysics Data System (ADS)

Derakhshan, Vahid; Moghaddam, Ali G.; Ceresoli, Davide

2018-03-01

We investigate the band structure and topological phases of silicene embedded on halogenated Si(111) surface using density functional theory calculations. Our results show that the Dirac character of low-energy excitations in silicene is almost preserved in the presence of a silicon substrate passivated by various halogens. Nevertheless, the combined effects of symmetry breaking due to both direct and van der Waals interactions between silicene and the substrate, charge transfer from suspended silicene into the substrate, and, finally, the hybridization which leads to the charge redistribution result in a gap in the spectrum of the embedded silicene. We further take the spin-orbit interaction into account and obtain the resulting modification in the gap. The energy gaps with and without spin-orbit coupling vary significantly when different halogen atoms are used for the passivation of the Si surface, and for the case of iodine, they become on the order of 100 meV. To examine the topological properties, we calculate the projected band structure of silicene from which the Berry curvature and Z2 invariant based on the evolution of Wannier charge centers are obtained. As a key finding, it is shown that silicene on halogenated Si substrates has a topological insulating state which can survive even at room temperature for the substrates with iodine and bromine at the surface. Therefore, these results suggest that we can have a reliable, stable, and robust silicene-based two-dimensional topological insulator using the considered substrates.

Density functional plus dynamical mean-field theory of the metal-insulator transition in early transition-metal oxides

NASA Astrophysics Data System (ADS)

Dang, Hung T.; Ai, Xinyuan; Millis, Andrew J.; Marianetti, Chris A.

2014-09-01

The combination of density functional theory and single-site dynamical mean-field theory, using both Hartree and full continuous-time quantum Monte Carlo impurity solvers, is used to study the metal-insulator phase diagram of perovskite transition-metal oxides of the form ABO3 with a rare-earth ion A =Sr, La, Y and transition metal B =Ti, V, Cr. The correlated subspace is constructed from atomiclike d orbitals defined using maximally localized Wannier functions derived from the full p-d manifold; for comparison, results obtained using a projector method are also given. Paramagnetic DFT + DMFT computations using full charge self-consistency along with the standard "fully localized limit" (FLL) double counting are shown to incorrectly predict that LaTiO3, YTiO3, LaVO3, and SrMnO3 are metals. A more general examination of the dependence of physical properties on the mean p-d energy splitting, the occupancy of the correlated d states, the double-counting correction, and the lattice structure demonstrates the importance of charge-transfer physics even in the early transition-metal oxides and elucidates the factors underlying the failure of the standard approximations. If the double counting is chosen to produce a p-d splitting consistent with experimental spectra, single-site dynamical mean-field theory provides a reasonable account of the materials properties. The relation of the results to those obtained from "d-only" models in which the correlation problem is based on the frontier orbital p-d antibonding bands is determined. It is found that if an effective interaction U is properly chosen the d-only model provides a good account of the physics of the d1 and d2 materials.

Why are ionic liquid ions mainly associated in water? A Car-Parrinello study of 1-ethyl-3-methyl-imidazolium chloride water mixture

NASA Astrophysics Data System (ADS)

Spickermann, C.; Thar, J.; Lehmann, S. B. C.; Zahn, S.; Hunger, J.; Buchner, R.; Hunt, P. A.; Welton, T.; Kirchner, B.

2008-09-01

In this study we present the results of a first principles molecular dynamics simulation of a single 1-ethyl-3-methyl-imidazolium chloride [C2C1im][Cl] ion pair dissolved in 60 water molecules. We observe a preference of the in plane chloride coordination with respect to the cation ring plane as compared to the energetic slightly more demanding on top coordination. Evaluation of the different radial distribution functions demonstrates that the structure of the hydration shell around the ion pair differs significantly from bulk water and that no true ion pair dissociation in terms of completely autonomous solvation shells takes place on the timescale of the simulation. In addition, dipole moment distributions of the solvent in distinct solvation shells around different functional parts of the [C2C1im][Cl] ion pair are calculated from maximally localized Wannier functions. The analysis of these distributions gives evidence for a depolarization of water molecules close to the hydrophobic parts of the cation as well as close to the anion. Examination of the angular distribution of different OH(H2O )-X angles in turn shows a linear coordination of chloride accompanied by a tangential orientation of water molecules around the hydrophobic groups, being a typical feature of hydrophobic hydration. Based on these orientational aspects, a structural model for the obvious preference of ion pair association is developed, which justifies the associating behavior of solvated [C2C1im][Cl] ions in terms of an energetically favorable interface between the solvation shells of the anion and the hydrophobic parts of the cation.

Why are ionic liquid ions mainly associated in water? A Car-Parrinello study of 1-ethyl-3-methyl-imidazolium chloride water mixture.

PubMed

Spickermann, C; Thar, J; Lehmann, S B C; Zahn, S; Hunger, J; Buchner, R; Hunt, P A; Welton, T; Kirchner, B

2008-09-14

In this study we present the results of a first principles molecular dynamics simulation of a single 1-ethyl-3-methyl-imidazolium chloride [C(2)C(1)im][Cl] ion pair dissolved in 60 water molecules. We observe a preference of the in plane chloride coordination with respect to the cation ring plane as compared to the energetic slightly more demanding on top coordination. Evaluation of the different radial distribution functions demonstrates that the structure of the hydration shell around the ion pair differs significantly from bulk water and that no true ion pair dissociation in terms of completely autonomous solvation shells takes place on the timescale of the simulation. In addition, dipole moment distributions of the solvent in distinct solvation shells around different functional parts of the [C(2)C(1)im][Cl] ion pair are calculated from maximally localized Wannier functions. The analysis of these distributions gives evidence for a depolarization of water molecules close to the hydrophobic parts of the cation as well as close to the anion. Examination of the angular distribution of different OH(H(2)O)-X angles in turn shows a linear coordination of chloride accompanied by a tangential orientation of water molecules around the hydrophobic groups, being a typical feature of hydrophobic hydration. Based on these orientational aspects, a structural model for the obvious preference of ion pair association is developed, which justifies the associating behavior of solvated [C(2)C(1)im][Cl] ions in terms of an energetically favorable interface between the solvation shells of the anion and the hydrophobic parts of the cation.

Position-dependent effective masses in semiconductor theory. II

NASA Technical Reports Server (NTRS)

Von Roos, O.; Mavromatis, H.

1985-01-01

A compound semiconductor possessing a slowly varying position-dependent chemical composition is considered. An effective-mass equation governing the dynamics of electron (or hole) motion using the Kohn-Luttinger representation and canonical transformations is derived. It is shown that, as long as the variation in chemical composition may be treated as a perturbation, the effective masses become constant, position-independent quantities. The effective-mass equation derived here is identical to the effective-mass equation derived previously by von Roos (1983), using a Wannier representation.

Electroabsorption Spectroscopy Measurements of the Exciton Binding Energy, ElectronHole Reduced Effective Mass, and Band Gap in the Perovskite CHsub3NHsub3PbIsub3

DTIC Science & Technology

2016-07-28

can essentially be described in terms of free carrier generation . KEYWORDS: solar cell, photovoltaic, Franz−Keldysh effect, Wannier exciton, Stark...optoelectronic devices such as lasers,1,2 LEDs,3 and solar cells,4−6 despite requiring only inexpensive and relatively crude processing conditions...compared to current high-performance crystalline semiconductors. The archetypal material, CH3NH3PbI3, has exhibited excellent power con- version

Effects of Molecular Stresses on Energy Transfer Pathways in Opto- and Electro-Excited Conjugated Polymers for High-Efficiency Optoelectronic Devices

DTIC Science & Technology

2014-10-20

unless it hops, and lead to obstructed recombination for PL or charge separation for solar cells and the reduced quantum efficiencies of the...excitons (Fig. 1a and 1b). For the free-moving delocalized states of the Wannier-Mott excitons, the binding energy in silicon , for example, is around...typically encompass many unit cells and typically exist in materials of small bandgap and large dielectric constant. In converse, the the tightly

What is the valence of Mn in Ga 1-xMn xN?

DOE PAGES

Berlijn, Tom; Jarrell, Mark; Nelson, Ryky; ...

2015-11-04

Motivated by the potential high Curie temperature of Ga 1-xMn xN, we investigate the controversial Mn valence in this diluted magnetic semiconductor. From a first-principles Wannier-function analysis of the high energy Hilbert space, we find unambiguously the Mn valence to be close to 2+(d 5), but in a mixed spin configuration with average magnetic moments of 4µ B. By integrating out high-energy degrees of freedom differently, we further demonstrate the feasibility of both effective d 4 and d 5 descriptions. These two descriptions offer simple pictures for local and extended properties of the system, and highlight the dual nature ofmore » its doped hole. Specifically, in the effective d 5 description, we demonstrate novel physical effects absent in previous studies. Thus, our derivation highlights the richness of low-energy sectors in interacting many-body systems and the generic need for multiple effective descriptions.« less

Second-principles method for materials simulations including electron and lattice degrees of freedom

NASA Astrophysics Data System (ADS)

García-Fernández, Pablo; Wojdeł, Jacek C.; Íñiguez, Jorge; Junquera, Javier

2016-05-01

We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive quantum-mechanical theory—e.g., density functional theory—and its accuracy can be systematically improved at a very modest computational cost. Our approach is based on dividing the electron density of the system into a reference part—typically corresponding to the system's neutral, geometry-dependent ground state—and a deformation part—defined as the difference between the actual and reference densities. We then take advantage of the fact that the bulk part of the system's energy depends on the reference density alone; this part can be efficiently and accurately described by a force field, thus avoiding explicit consideration of the electrons. Then, the effects associated to the difference density can be treated perturbatively with good precision by working in a suitably chosen Wannier function basis. Further, the electronic model can be restricted to the bands of interest. All these features combined yield a very flexible and computationally very efficient scheme. Here we present the basic formulation of this approach, as well as a practical strategy to compute model parameters for realistic materials. We illustrate the accuracy and scope of the proposed method with two case studies, namely, the relative stability of various spin arrangements in NiO (featuring complex magnetic interactions in a strongly-correlated oxide) and the formation of a two-dimensional electron gas at the interface between band insulators LaAlO3 and SrTiO3 (featuring subtle electron-lattice couplings and screening effects). We conclude by discussing ways to overcome the limitations of the present approach (most notably, the assumption of a fixed bonding topology), as well as its many envisioned possibilities and future extensions.

New Distributed Multipole Methods for Accurate Electrostatics for Large-Scale Biomolecular Simultations

NASA Astrophysics Data System (ADS)

Sagui, Celeste

2006-03-01

An accurate and numerically efficient treatment of electrostatics is essential for biomolecular simulations, as this stabilizes much of the delicate 3-d structure associated with biomolecules. Currently, force fields such as AMBER and CHARMM assign ``partial charges'' to every atom in a simulation in order to model the interatomic electrostatic forces, so that the calculation of the electrostatics rapidly becomes the computational bottleneck in large-scale simulations. There are two main issues associated with the current treatment of classical electrostatics: (i) how does one eliminate the artifacts associated with the point-charges (e.g., the underdetermined nature of the current RESP fitting procedure for large, flexible molecules) used in the force fields in a physically meaningful way? (ii) how does one efficiently simulate the very costly long-range electrostatic interactions? Recently, we have dealt with both of these challenges as follows. In order to improve the description of the molecular electrostatic potentials (MEPs), a new distributed multipole analysis based on localized functions -- Wannier, Boys, and Edminston-Ruedenberg -- was introduced, which allows for a first principles calculation of the partial charges and multipoles. Through a suitable generalization of the particle mesh Ewald (PME) and multigrid method, one can treat electrostatic multipoles all the way to hexadecapoles all without prohibitive extra costs. The importance of these methods for large-scale simulations will be discussed, and examplified by simulations from polarizable DNA models.

An exciton-polariton laser based on biologically produced fluorescent protein

PubMed Central

Dietrich, Christof P.; Steude, Anja; Tropf, Laura; Schubert, Marcel; Kronenberg, Nils M.; Ostermann, Kai; Höfling, Sven; Gather, Malte C.

2016-01-01

Under adequate conditions, cavity polaritons form a macroscopic coherent quantum state, known as polariton condensate. Compared to Wannier-Mott excitons in inorganic semiconductors, the localized Frenkel excitons in organic emitter materials show weaker interaction with each other but stronger coupling to light, which recently enabled the first realization of a polariton condensate at room temperature. However, this required ultrafast optical pumping, which limits the applications of organic polariton condensates. We demonstrate room temperature polariton condensates of cavity polaritons in simple laminated microcavities filled with biologically produced enhanced green fluorescent protein (eGFP). The unique molecular structure of eGFP prevents exciton annihilation even at high excitation densities, thus facilitating polariton condensation under conventional nanosecond pumping. Condensation is clearly evidenced by a distinct threshold, an interaction-induced blueshift of the condensate, long-range coherence, and the presence of a second threshold at higher excitation density that is associated with the onset of photon lasing. PMID:27551686

Spin-flip transitions and departure from the Rashba model in the Au(111) surface

NASA Astrophysics Data System (ADS)

Ibañez-Azpiroz, Julen; Bergara, Aitor; Sherman, E. Ya.; Eiguren, Asier

2013-09-01

We present a detailed analysis of the spin-flip excitations induced by a periodic time-dependent electric field in the Rashba prototype Au(111) noble metal surface. Our calculations incorporate the full spinor structure of the spin-split surface states and employ a Wannier-based scheme for the spin-flip matrix elements. We find that the spin-flip excitations associated with the surface states exhibit an strong dependence on the electron momentum magnitude, a feature that is absent in the standard Rashba model [E. I. Rashba, Sov. Phys. Solid State 2, 1109 (1960)]. Furthermore, we demonstrate that the maximum of the calculated spin-flip absorption rate is about twice the model prediction. These results show that, although the Rashba model accurately describes the spectrum and spin polarization, it does not fully account for the dynamical properties of the surface states.

Generalized Kondo lattice model and its spin-polaron realization by the projection method for cuprates

NASA Astrophysics Data System (ADS)

Valkov, V. V.; Dzebisashvili, D. M.; Barabanov, A. F.

2017-05-01

The spin-fermion model, which is an effective low-energy realization of the three-band Emery model after passing to the Wannier representation for the px and py orbitals of the subsystem of oxygen ions, reduces to the generalized Kondo lattice model. A specific feature of this model is the existence of spin-correlated hoppings of the current carriers between distant cells. Numerical calculations of the spectrum of spin-electron excitations highlight the important role of the long-range spin-correlated hoppings.

Energy repartition in the nonequilibrium steady state

NASA Astrophysics Data System (ADS)

Yan, Peng; Bauer, Gerrit E. W.; Zhang, Huaiwu

2017-01-01

The concept of temperature in nonequilibrium thermodynamics is an outstanding theoretical issue. We propose an energy repartition principle that leads to a spectral (mode-dependent) temperature in steady-state nonequilibrium systems. The general concepts are illustrated by analytic solutions of the classical Heisenberg spin chain connected to Langevin heat reservoirs with arbitrary temperature profiles. Gradients of external magnetic fields are shown to localize spin waves in a Wannier-Zeemann fashion, while magnon interactions renormalize the spectral temperature. Our generic results are applicable to other thermodynamic systems such as Newtonian liquids, elastic solids, and Josephson junctions.

What is the Valence of Mn in Ga(1-x)Mn(x)N?

PubMed

Nelson, Ryky; Berlijn, Tom; Moreno, Juana; Jarrell, Mark; Ku, Wei

2015-11-06

We investigate the current debate on the Mn valence in Ga(1-x)Mn(x)N, a diluted magnetic semiconductor (DMS) with a potentially high Curie temperature. From a first-principles Wannier-function analysis, we unambiguously find the Mn valence to be close to 2+ (d(5)), but in a mixed spin configuration with average magnetic moments of 4μ(B). By integrating out high-energy degrees of freedom differently, we further derive for the first time from first-principles two low-energy pictures that reflect the intrinsic dual nature of the doped holes in the DMS: (1) an effective d(4) picture ideal for local physics, and (2) an effective d(5) picture suitable for extended properties. In the latter, our results further reveal a few novel physical effects, and pave the way for future realistic studies of magnetism. Our study not only resolves one of the outstanding key controversies of the field, but also exemplifies the general need for multiple effective descriptions to account for the rich low-energy physics in many-body systems in general.

Near-Threshold Ionization of Argon by Positron Impact

NASA Astrophysics Data System (ADS)

Babij, T. J.; Machacek, J. R.; Murtagh, D. J.; Buckman, S. J.; Sullivan, J. P.

2018-03-01

The direct single-ionization cross section for Ar by positron impact has been measured in the region above the first ionization threshold. These measurements are compared to semiclassical calculations which give rise to a power law variation of the cross section in the threshold region. The experimental results appear to be in disagreement with extensions to the Wannier theory applied to positron impact ionization, with a smaller exponent than that calculated by most previous works. In fact, in this work, we see no difference in threshold behavior between the positron and electron cases. Possible reasons for this discrepancy are discussed.

Intrinsic exciton-state mixing and nonlinear optical properties in transition metal dichalcogenide monolayers

NASA Astrophysics Data System (ADS)

Glazov, M. M.; Golub, L. E.; Wang, G.; Marie, X.; Amand, T.; Urbaszek, B.

2017-01-01

Optical properties of transition metal dichalcogenides monolayers are controlled by Wannier-Mott excitons forming a series of 1 s ,2 s ,2 p ,... hydrogen-like states. We develop the theory of the excited excitonic states energy spectrum fine structure. We predict that p - and s -shell excitons are mixed due to the specific D3 h point symmetry of the transition metal dichalcogenide monolayers. Hence, both s - and p -shell excitons are active in both single- and two-photon processes, providing an efficient mechanism of second harmonic generation. The corresponding contribution to the nonlinear susceptibility is calculated.

Threshold law for positron-atom impact ionisation

NASA Technical Reports Server (NTRS)

Temkin, A.

1982-01-01

The threshold law for ionisation of atoms by positron impact is adduced in analogy with our approach to the electron-atom ionization. It is concluded the Coulomb-dipole region of the potential gives the essential part of the interaction in both cases and leads to the same kind of result: a modulated linear law. An additional process which enters positron ionization is positronium formation in the continuum, but that will not dominate the threshold yield. The result is in sharp contrast to the positron threshold law as recently derived by Klar on the basis of a Wannier-type analysis.

Atomic states in optical traps near a planar surface

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

Messina, Riccardo; Pelisson, Sophie; Angonin, Marie-Christine

2011-05-15

In this paper, we discuss the atomic states in a vertical optical lattice in proximity of a surface. We study the modifications to the ordinary Wannier-Stark states in the presence of a surface, and we characterize the energy shifts produced by the Casimir-Polder interaction between atom and mirror. In this context, we introduce an effective model describing the finite size of the atom in order to regularize the energy corrections. In addition, the modifications to the energy levels due to a hypothetical non-Newtonian gravitational potential as well as their experimental observability are investigated.

Dirac fermions and pseudomagnetic fields in two-dimensional electron gases with triangular antidot lattices

NASA Astrophysics Data System (ADS)

Li, Yun-Mei; Zhou, Xiaoying; Zhang, Yan-Yang; Zhang, Dong; Chang, Kai

2017-07-01

We investigate theoretically the electronic properties of two-dimensional electron gases (2DEGs) with regular and distorted triangular antidot lattices. We show that the triangular antidot lattices embedded in 2DEGs behave like artificial graphene and host Dirac fermions. By introducing the Wannier representation, we obtain a tight-binding Hamiltonian including the second-nearest-neighboring hopping, which agrees well with the numerically exact solutions. Based on the tight-binding model, we find that spatially nonuniform distortions of the antidot lattices strongly modify the electronic structures, generate pseudomagnetic fields and the well-defined Landau levels. In contrast to graphene, we can design the nonuniform distortions to generate various configurations of pseudomagnetic fields. We show that the snake orbital states arise by designing the ±B pseudomagnetic field configuration. We find that the disorders of antidot lattices during fabrication would not affect the basic feature of the Dirac electrons, but they lead to a reduction in conductance in strong disorder cases.

Quantum effects in the capture of charged particles by dipolar polarizable symmetric top molecules. I. General axially nonadiabatic channel treatment.

PubMed

Auzinsh, M; Dashevskaya, E I; Litvin, I; Nikitin, E E; Troe, J

2013-08-28

The rate coefficients for capture of charged particles by dipolar polarizable symmetric top molecules in the quantum collision regime are calculated within an axially nonadiabatic channel approach. It uses the adiabatic approximation with respect to rotational transitions of the target within first-order charge-dipole interaction and takes into account the gyroscopic effect that decouples the intrinsic angular momentum from the collision axis. The results are valid for a wide range of collision energies (from single-wave capture to the classical limit) and dipole moments (from the Vogt-Wannier and fly-wheel to the adiabatic channel limit).

Laser Controlled Tunneling in a Vertical Optical Lattice

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

Beaufils, Q.; Tackmann, G.; Wang, X.

2011-05-27

Raman laser pulses are used to induce coherent tunneling between neighboring sites of a vertical 1D optical lattice. Such tunneling occurs when the detuning of a probe laser from the atomic transition frequency matches multiples of the Bloch frequency, allowing for a spectroscopic control of the coupling between Wannier-Stark (WS) states. In particular, we prepare coherent superpositions of WS states of adjacent sites, and investigate the coherence time of these superpositions by realizing a spatial interferometer. This scheme provides a powerful tool for coherent manipulation of external degrees of freedom of cold atoms, which is a key issue for quantummore » information processing.« less

Electromodulation spectroscopy of sc and fcc phase TlCl and TlBr

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

McClelland, J.F.

1976-06-01

Electromodulation measurements were made on these compounds and the spectra were reduced to the electric field induced changes in the dielectric function. The results indicate the importance of photocarrier effects in both theory and experiment in the electromodulation of exciton states. In the future, calculations should include the effect of photocarriers on the field seen by the exciton and experimentally samples should be developed with known and reproducible photocarrier properties with temperature control between liquid helium and nitrogen temperatures and bipolar modulation fields. The abnormal (fcc) phase electroabsorption (EA) measurements have demonstrated the usefulness of the modulation method in resolvingmore » exciton states by determining the n = 2 energy in TlBr. This has enabled a number of quantities to be calculated from the Wannier exciton model. The resolution of the n = 2 energy in TlCl is probably also possible with an EA measurement and patience with the signal to noise problem. The ..cap alpha.. and ..beta.. features are still unassigned but the unusual EA lineshape and sample preparation sensitivity found in this investigation may prove useful in making definitive assignments in conjunction with future work.« less

Structure of hydrophobic hydration of benzene and hexafluorobenzene from first principles

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

Allesch, M; Schwegler, E; Galli, G

We report on the aqueous hydration of benzene and hexafluorobenzene, as obtained by carrying out extensive (>100 ps) first principles molecular dynamics simulations. Our results show that benzene and hexafluorobenzene do not behave as ordinary hydrophobic solutes, but rather present two distinct regions, one equatorial and the other axial, that exhibit different solvation properties. While in both cases the equatorial regions behave as typical hydrophobic solutes, the solvation properties of the axial regions depend strongly on the nature of the {pi}-water interaction. In particular, {pi}-hydrogen and {pi}-lone pair interactions are found to dominate in benzene and hexafluorobenzene, respectively, which leadsmore » to substantially different orientations of water near the two solutes. We present atomic and electronic structure results (in terms of Maximally Localized Wannier Functions) providing a microscopic description of benzene- and hexafluorobenzene-water interfaces, as well as a comparative study of the two solutes. Our results point at the importance of an accurate description of interfacial water in order to characterize hydration properties of apolar molecules, as these are strongly influenced by subtle charge rearrangements and dipole moment redistributions in interfacial regions.« less

Correlation induced localization of lattice trapped bosons coupled to a Bose–Einstein condensate

NASA Astrophysics Data System (ADS)

Keiler, Kevin; Krönke, Sven; Schmelcher, Peter

2018-03-01

We investigate the ground state properties of a lattice trapped bosonic system coupled to a Lieb–Liniger type gas. Our main goal is the description and in depth exploration and analysis of the two-species many-body quantum system including all relevant correlations beyond the standard mean-field approach. To achieve this, we use the multi-configuration time-dependent Hartree method for mixtures (ML-MCTDHX). Increasing the lattice depth and the interspecies interaction strength, the wave function undergoes a transition from an uncorrelated to a highly correlated state, which manifests itself in the localization of the lattice atoms in the latter regime. For small interspecies couplings, we identify the process responsible for this cross-over in a single-particle-like picture. Moreover, we give a full characterization of the wave function’s structure in both regimes, using Bloch and Wannier states of the lowest band, and we find an order parameter, which can be exploited as a corresponding experimental signature. To deepen the understanding, we use an effective Hamiltonian approach, which introduces an induced interaction and is valid for small interspecies interaction. We finally compare the ansatz of the effective Hamiltonian with the results of the ML-MCTDHX simulations.

Stark shift and electric-field-induced dissociation of excitons in monolayer MoS2 and h BN /MoS2 heterostructures

NASA Astrophysics Data System (ADS)

Haastrup, Sten; Latini, Simone; Bolotin, Kirill; Thygesen, Kristian S.

2016-07-01

Efficient conversion of photons into electrical current in two-dimensional semiconductors requires, as a first step, the dissociation of the strongly bound excitons into free electrons and holes. Here we calculate the dissociation rates and energy shift of excitons in monolayer MoS2 as a function of an applied in-plane electric field. The dissociation rates are obtained as the inverse lifetime of the resonant states of a two-dimensional hydrogenic Hamiltonian which describes the exciton within the Mott-Wannier model. The resonances are computed using complex scaling, and the effective masses and screened electron-hole interaction defining the hydrogenic Hamiltonian are computed from first principles. For field strengths above 0.1 V/nm the dissociation lifetime is shorter than 1 ps, which is below the lifetime associated with competing decay mechanisms. Interestingly, encapsulation of the MoS2 layer in just two layers of hexagonal boron nitride (h BN ), enhances the dissociation rate by around one order of magnitude due to the increased screening. This shows that dielectric engineering is an effective way to control exciton lifetimes in two-dimensional materials.

Building blocks of topological quantum chemistry: Elementary band representations

NASA Astrophysics Data System (ADS)

Cano, Jennifer; Bradlyn, Barry; Wang, Zhijun; Elcoro, L.; Vergniory, M. G.; Felser, C.; Aroyo, M. I.; Bernevig, B. Andrei

2018-01-01

The link between chemical orbitals described by local degrees of freedom and band theory, which is defined in momentum space, was proposed by Zak several decades ago for spinless systems with and without time reversal in his theory of "elementary" band representations. In a recent paper [Bradlyn et al., Nature (London) 547, 298 (2017), 10.1038/nature23268] we introduced the generalization of this theory to the experimentally relevant situation of spin-orbit coupled systems with time-reversal symmetry and proved that all bands that do not transform as band representations are topological. Here we give the full details of this construction. We prove that elementary band representations are either connected as bands in the Brillouin zone and are described by localized Wannier orbitals respecting the symmetries of the lattice (including time reversal when applicable), or, if disconnected, describe topological insulators. We then show how to generate a band representation from a particular Wyckoff position and determine which Wyckoff positions generate elementary band representations for all space groups. This theory applies to spinful and spinless systems, in all dimensions, with and without time reversal. We introduce a homotopic notion of equivalence and show that it results in a finer classification of topological phases than approaches based only on the symmetry of wave functions at special points in the Brillouin zone. Utilizing a mapping of the band connectivity into a graph theory problem, we show in companion papers which Wyckoff positions can generate disconnected elementary band representations, furnishing a natural avenue for a systematic materials search.

Bulk anisotropic excitons in type-II semiconductors built with 1D and 2D low-dimensional structures

NASA Astrophysics Data System (ADS)

Coyotecatl, H. A.; Del Castillo-Mussot, M.; Reyes, J. A.; Vazquez, G. J.; Montemayor-Aldrete, J. A.; Reyes-Esqueda, J. A.; Cocoletzi, G. H.

2005-08-01

We used a simple variational approach to account for the difference in the electron and hole effective masses in Wannier-Mott excitons in type-II semiconducting heterostructures in which the electron is constrained in an one-dimensional quantum wire (1DQW) and the hole is in a two-dimensional quantum layer (2DQL) perpendicular to the wire or viceversa. The resulting Schrodinger equation is similar to that of a 3D bulk exciton because the number of free (nonconfined) variables is three; two coming from the 2DQL and one from the 1DQW. In this system the effective electron-hole interaction depends on the confinement potentials.

(d -2 ) -Dimensional Edge States of Rotation Symmetry Protected Topological States

NASA Astrophysics Data System (ADS)

Song, Zhida; Fang, Zhong; Fang, Chen

2017-12-01

We study fourfold rotation-invariant gapped topological systems with time-reversal symmetry in two and three dimensions (d =2 , 3). We show that in both cases nontrivial topology is manifested by the presence of the (d -2 )-dimensional edge states, existing at a point in 2D or along a line in 3D. For fermion systems without interaction, the bulk topological invariants are given in terms of the Wannier centers of filled bands and can be readily calculated using a Fu-Kane-like formula when inversion symmetry is also present. The theory is extended to strongly interacting systems through the explicit construction of microscopic models having robust (d -2 )-dimensional edge states.

Effective-mass model and magneto-optical properties in hybrid perovskites

PubMed Central

Yu, Z. G.

2016-01-01

Hybrid inorganic-organic perovskites have proven to be a revolutionary material for low-cost photovoltaic applications. They also exhibit many other interesting properties, including giant Rashba splitting, large-radius Wannier excitons, and novel magneto-optical effects. Understanding these properties as well as the detailed mechanism of photovoltaics requires a reliable and accessible electronic structure, on which models of transport, excitonic, and magneto-optical properties can be efficiently developed. Here we construct an effective-mass model for the hybrid perovskites based on the group theory, experiment, and first-principles calculations. Using this model, we relate the Rashba splitting with the inversion-asymmetry parameter in the tetragonal perovskites, evaluate anisotropic g-factors for both conduction and valence bands, and elucidate the magnetic-field effect on photoluminescence and its dependence on the intensity of photoexcitation. The diamagnetic effect of exciton is calculated for an arbitrarily strong magnetic field. The pronounced excitonic peak emerged at intermediate magnetic fields in cyclotron resonance is assigned to the 3D±2 states, whose splitting can be used to estimate the difference in the effective masses of electron and hole. PMID:27338834

Effective-mass model and magneto-optical properties in hybrid perovskites.

PubMed

Yu, Z G

2016-06-24

Hybrid inorganic-organic perovskites have proven to be a revolutionary material for low-cost photovoltaic applications. They also exhibit many other interesting properties, including giant Rashba splitting, large-radius Wannier excitons, and novel magneto-optical effects. Understanding these properties as well as the detailed mechanism of photovoltaics requires a reliable and accessible electronic structure, on which models of transport, excitonic, and magneto-optical properties can be efficiently developed. Here we construct an effective-mass model for the hybrid perovskites based on the group theory, experiment, and first-principles calculations. Using this model, we relate the Rashba splitting with the inversion-asymmetry parameter in the tetragonal perovskites, evaluate anisotropic g-factors for both conduction and valence bands, and elucidate the magnetic-field effect on photoluminescence and its dependence on the intensity of photoexcitation. The diamagnetic effect of exciton is calculated for an arbitrarily strong magnetic field. The pronounced excitonic peak emerged at intermediate magnetic fields in cyclotron resonance is assigned to the 3D±2 states, whose splitting can be used to estimate the difference in the effective masses of electron and hole.

Effective-mass model and magneto-optical properties in hybrid perovskites

NASA Astrophysics Data System (ADS)

Yu, Z. G.

2016-06-01

Hybrid inorganic-organic perovskites have proven to be a revolutionary material for low-cost photovoltaic applications. They also exhibit many other interesting properties, including giant Rashba splitting, large-radius Wannier excitons, and novel magneto-optical effects. Understanding these properties as well as the detailed mechanism of photovoltaics requires a reliable and accessible electronic structure, on which models of transport, excitonic, and magneto-optical properties can be efficiently developed. Here we construct an effective-mass model for the hybrid perovskites based on the group theory, experiment, and first-principles calculations. Using this model, we relate the Rashba splitting with the inversion-asymmetry parameter in the tetragonal perovskites, evaluate anisotropic g-factors for both conduction and valence bands, and elucidate the magnetic-field effect on photoluminescence and its dependence on the intensity of photoexcitation. The diamagnetic effect of exciton is calculated for an arbitrarily strong magnetic field. The pronounced excitonic peak emerged at intermediate magnetic fields in cyclotron resonance is assigned to the 3D±2 states, whose splitting can be used to estimate the difference in the effective masses of electron and hole.

Coherent optical excitations in superconducting qubit chain

NASA Astrophysics Data System (ADS)

Ian, Hou; Liu, Yu-Xi

2012-06-01

In the recent years, the theories of quantum optics have been borrowed to study the flows of electron pairs and their interactions with the circuit photon in the superconducting qubit circuits. These studies bring about new theories of quantum optics, such as the tunable electromagnetically induced transparency effect, peculiar to the Cooper pairs in circuits. In this talk, we focus on a special type of superconducting qubit circuits: superconducting qubit chain (SQC), which comprises dozens of qubits linearly placed along a stripline resonator. Since the dimensions of the qubits and the stripline have made their interactions inhomogeneous, the SQC cannot be diagonalized using the usual Dicke model. We present a new theoretical method, the deformation-projection method, for the exact diagonalization of the collective excitations of the qubits. This method allows us to predict that these excitations emulate the behaviors of Wannier and Frenckel excitons in the solid-state systems. The spontaneous emissions from the individual qubits in SQC are relayed to their neighbors, eventually arriving at a coherent emission, known as superradiance. We present a quantum relay model, which is crucial to quantum information processing, based on this finding.

Experimental verification of orbital engineering at the atomic scale: Charge transfer and symmetry breaking in nickelate heterostructures

NASA Astrophysics Data System (ADS)

Phillips, Patrick J.; Rui, Xue; Georgescu, Alexandru B.; Disa, Ankit S.; Longo, Paolo; Okunishi, Eiji; Walker, Fred; Ahn, Charles H.; Ismail-Beigi, Sohrab; Klie, Robert F.

2017-05-01

Epitaxial strain, layer confinement, and inversion symmetry breaking have emerged as powerful new approaches to control the electronic and atomic-scale structural properties of complex metal oxides. Trivalent rare-earth (RE) nickelate R E NiO3 heterostructures have been shown to be exemplars since the orbital occupancy, degeneracy, and, consequently, electronic/magnetic properties can be altered as a function of epitaxial strain, layer thickness, and superlattice structure. One recent example is the tricomponent LaTiO3-LaNiO3-LaAlO3 superlattice which exhibits charge transfer and orbital polarization as the result of its interfacial dipole electric field. A crucial step towards control of these parameters for future electronic and magnetic device applications is to develop an understanding of both the magnitude and range of the octahedral network's response towards interfacial strain and electric fields. An approach that provides atomic-scale resolution and sensitivity towards the local octahedral distortions and orbital occupancy is therefore required. Here, we employ atomic-resolution imaging coupled with electron spectroscopies and first-principles theory to examine the role of interfacial charge transfer and symmetry breaking in a tricomponent nickelate superlattice system. We find that nearly complete charge transfer occurs between the LaTiO3 and LaNiO3 layers, resulting in a mixed Ni2 +/Ni3 + valence state. We further demonstrate that this charge transfer is highly localized with a range of about 1 unit cell within the LaNiO3 layers. We also show how Wannier-function-based electron counting provides a simple physical picture of the electron distribution that connects directly with formal valence charges. The results presented here provide important feedback to synthesis efforts aimed at stabilizing new electronic phases that are not accessible by conventional bulk or epitaxial film approaches.

First-principles study of complex material systems

NASA Astrophysics Data System (ADS)

He, Lixin

This thesis covers several topics concerning the study of complex materials systems by first-principles methods. It contains four chapters. A brief, introductory motivation of this work will be given in Chapter 1. In Chapter 2, I will give a short overview of the first-principles methods, including density-functional theory (DFT), planewave pseudopotential methods, and the Berry-phase theory of polarization in crystallines insulators. I then discuss in detail the locality and exponential decay properties of Wannier functions and of related quantities such as the density matrix, and their application in linear-scaling algorithms. In Chapter 3, I investigate the interaction of oxygen vacancies and 180° domain walls in tetragonal PbTiO3 using first-principles methods. Our calculations indicate that the oxygen vacancies have a lower formation energy in the domain wall than in the bulk, thereby confirming the tendency of these defects to migrate to, and pin, the domain walls. The pinning energies are reported for each of the three possible orientations of the original Ti--O--Ti bonds, and attempts to model the results with simple continuum models are discussed. CaCu3Ti4O12 (CCTO) has attracted a lot of attention recently because it was found to have an enormous dielectric response over a very wide temperature range. In Chapter 4, I study the electronic and lattice structure, and the lattice dynamical properties, of this system. Our first-principles calculations together with experimental results point towards an extrinsic mechanism as the origin of the unusual dielectric response.

Magnetism in olivine-type LiCo(1-x)Fe(x)PO4 cathode materials: bridging theory and experiment.

PubMed

Singh, Vijay; Gershinsky, Yelena; Kosa, Monica; Dixit, Mudit; Zitoun, David; Major, Dan Thomas

2015-12-14

In the current paper, we present a non-aqueous sol-gel synthesis of olivine type LiCo1-xFexPO4 compounds (x = 0.00, 0.25, 0.50, 0.75, 1.00). The magnetic properties of the olivines are measured experimentally and calculated using first-principles theory. Specifically, the electronic and magnetic properties are studied in detail with standard density functional theory (DFT), as well as by including spin-orbit coupling (SOC), which couples the spin to the crystal structure. We find that the Co(2+) ions exhibit strong orbital moment in the pure LiCoPO4 system, which is partially quenched upon substitution of Co(2+) by Fe(2+). Interestingly, we also observe a non-negligible orbital moment on the Fe(2+) ion. We underscore that the inclusion of SOC in the calculations is essential to obtain qualitative agreement with the observed effective magnetic moments. Additionally, Wannier functions were used to understand the experimentally observed rising trend in the Néel temperature, which is directly related to the magnetic exchange interaction paths in the materials. We suggest that out of layer M-O-P-O-M magnetic interactions (J⊥) are present in the studied materials. The current findings shed light on important differences observed in the electrochemistry of the cathode material LiCoPO4 compared to the already mature olivine material LiFePO4.

Interacting dynamic Wannier-Stark ladder driven by a periodic pulse train

NASA Astrophysics Data System (ADS)

Hino, Ken-Ichi; Tong, Xiao Min; Toshima, Nobuyuki

2008-01-01

The electronic structures of the Floquet states of the dynamic Wannier-Stark ladder (DWSL) are examined, where the DWSL is formed by driving the biased superlattices (SLs) by the periodic pulse train (PPT) with the electric field F(t) —with time t —and the temporal period 2π/ω . For a strong F(t) , interminiband interactions, namely, the ac-Zener tunneling (ac-ZT), are predominantly caused in the DWSL. Such a system is termed the interacting DWSL. In order to understand the details of the Floquet states and the modulation patterns by alteration of a couple of the PPT laser parameters, the linear absorption spectra, αabs(ωp;ω) , of optical interband transitions invoked by the monochromatic probe laser fp(t) with the frequency ωp are calculated, where the spectra are not only linear in fp(t) but also nonlinear in F(t) . The exciton effect is not included for the sake of simplicity. For the PPT driving with unit-pulse shapes largely deviated from the square and saw-toothed profiles, the spectra show unexpected dent structures, differing a great deal from the corresponding ac-ZT-free spectra basically similar to those of the original SLs just showing the ascending steplike structure. To deepen the understanding of this anomaly, the spectra of αabs0(ωp;ω)∝∂αabs(ωp;ω)/∂ωp are also calculated, whereby the dent structures become spectral dips showing the negative absorption. It is found that such anomalous behavior is attributed to the ac-ZT between different minibands that accompanies emission/absorption of the nonzero net number of photons with Jω (with J a nonzero integer). This anomaly also shows the unusual time dependence in the dual-time optical susceptibility associated with αabs0(ωp;ω) . Moreover, the possibility of existence of the negative absorption in the more realistic excitonic spectra is speculated.

Dirac topological insulator in the dz2 manifold of a honeycomb oxide

NASA Astrophysics Data System (ADS)

Lado, J. L.; Pardo, V.

2016-09-01

We show by means of ab initio calculations and tight-binding modeling that an oxide system based on a honeycomb lattice can sustain topologically nontrivial states if a single orbital dominates the spectrum close to the Fermi level. In such a situation, the low-energy spectrum is described by two Dirac equations that become nontrivially gapped when spin-orbit coupling (SOC) is switched on. We provide one specific example but the recipe is general. We discuss a realization of this starting from a conventional spin-1/2 honeycomb antiferromagnet whose states close to the Fermi energy are dz2 orbitals. Switching off magnetism by atomic substitution and ensuring that the electronic structure becomes two-dimensional is sufficient for topologicality to arise in such a system. By deriving a tight-binding Wannier Hamiltonian, we find that the gap in such a model scales linearly with SOC, opposed to other oxide-based topological insulators, where smaller gaps tend to appear by construction of the lattice. We show that the quantum spin Hall state in this system survives in the presence of off-plane magnetism and the orbital magnetic field and we discuss its Landau level spectra, showing that our recipe provides a dz2 realization of the Kane-Mele model.

Effect of Molecular Guest Binding on the d-d Transitions of Ni2+ of CPO-27-Ni: A Combined UV-Vis, Resonant-Valence-to-Core X-ray Emission Spectroscopy, and Theoretical Study.

PubMed

Gallo, Erik; Gorelov, Evgeny; Guda, Alexander A; Bugaev, Aram L; Bonino, Francesca; Borfecchia, Elisa; Ricchiardi, Gabriele; Gianolio, Diego; Chavan, Sachin; Lamberti, Carlo

2017-12-04

We used Ni K-edge resonant-valence-to-core X-ray emission spectroscopy (RVtC-XES, also referred to as direct RIXS), an element-selective bulk-sensitive synchrotron-based technique, to investigate the electronic structure of the CPO-27-Ni metal-organic framework (MOF) upon molecular adsorption of significant molecular probes: H 2 O, CO, H 2 S, and NO. We compare RVtC-XES with UV-vis spectroscopy, and we show that the element selectivity of RVtC-XES is of strategic significance to observe the full set of d-d excitations in Ni 2+ , which are partially overshadowed by the low-energy π-π* transitions of the Ni ligands in standard diffuse-reflectance UV-vis experiments. Our combined RVtC-XES/UV-vis approach provides access to the whole set of d-d excitations, allowing us a complete discussion of the changes undergone by the electronic configuration of the Ni 2+ sites hosted within the MOF upon molecular adsorption. The experimental data have been interpreted by multiplet ligand-field theory calculations based on Wannier orbitals. This study represents a step further in understanding the ability of the CPO-27-Ni MOFs in molecular sorption and separation applications.

Approach to equilibrium of a quantum system and generalization of the Montroll-Shuler equation for vibrational relaxation of a molecular oscillator

NASA Astrophysics Data System (ADS)

Kenkre, V. M.; Chase, M.

2017-08-01

The approach to equilibrium of a quantum mechanical system in interaction with a bath is studied from a practical as well as a conceptual point of view. Explicit memory functions are derived for given models of bath couplings. If the system is a harmonic oscillator representing a molecule in interaction with a reservoir, the generalized master equation derived becomes an extension into the coherent domain of the well-known Montroll-Shuler equation for vibrational relaxation and unimolecular dissociation. A generalization of the Bethe-Teller result regarding energy relaxation is found for short times. The theory has obvious applications to relaxation dynamics at ultra-short times as in observations on the femtosecond time scale and to the investigation of quantum coherence at those short times. While vibrational relaxation in chemical physics is a primary target of the study, another system of interest in condensed matter physics, an electron or hole in a lattice subjected to a strong DC electric field that gives rise to well-known Wannier-Stark ladders, is naturally addressed with the theory. Specific system-bath interactions are explored to obtain explicit details of the dynamics. General phenomenological descriptions of the reservoir are considered rather than specific microscopic realizations.

Dynamical control of electron-phonon interactions with high-frequency light

NASA Astrophysics Data System (ADS)

Dutreix, C.; Katsnelson, M. I.

2017-01-01

This work addresses the one-dimensional problem of Bloch electrons when they are rapidly driven by a homogeneous time-periodic light and linearly coupled to vibrational modes. Starting from a generic time-periodic electron-phonon Hamiltonian, we derive a time-independent effective Hamiltonian that describes the stroboscopic dynamics up to the third order in the high-frequency limit. This yields nonequilibrium corrections to the electron-phonon coupling that are controllable dynamically via the driving strength. This shows in particular that local Holstein interactions in equilibrium are corrected by antisymmetric Peierls interactions out of equilibrium, as well as by phonon-assisted hopping processes that make the dynamical Wannier-Stark localization of Bloch electrons impossible. Subsequently, we revisit the Holstein polaron problem out of equilibrium in terms of effective Green's functions, and specify explicitly how the binding energy and effective mass of the polaron can be controlled dynamically. These tunable properties are reported within the weak- and strong-coupling regimes since both can be visited within the same material when varying the driving strength. This work provides some insight into controllable microscopic mechanisms that may be involved during the multicycle laser irradiations of organic molecular crystals in ultrafast pump-probe experiments, although it should also be suitable for realizations in shaken optical lattices of ultracold atoms.

Optical Absorption in Degenerately Doped Semiconductors: Mott Transition or Mahan Excitons?

NASA Astrophysics Data System (ADS)

Schleife, André; Rödl, Claudia; Fuchs, Frank; Hannewald, Karsten; Bechstedt, Friedhelm

2011-12-01

Electron doping turns semiconductors conductive even when they have wide fundamental band gaps. The degenerate electron gas in the lowest conduction-band states, e.g., of a transparent conducting oxide, drastically modifies the Coulomb interaction between the electrons and, hence, the optical properties close to the absorption edge. We describe these effects by developing an ab initio technique which captures also the Pauli blocking and the Fermi-edge singularity at the optical-absorption onset, that occur in addition to quasiparticle and excitonic effects. We answer the question whether free carriers induce an excitonic Mott transition or trigger the evolution of Wannier-Mott excitons into Mahan excitons. The prototypical n-type zinc oxide is studied as an example.

Phonon-Assisted Optical Absorption in Silicon from First Principles

NASA Astrophysics Data System (ADS)

Noffsinger, Jesse; Kioupakis, Emmanouil; Van de Walle, Chris G.; Louie, Steven G.; Cohen, Marvin L.

2012-04-01

The phonon-assisted interband optical absorption spectrum of silicon is calculated at the quasiparticle level entirely from first principles. We make use of the Wannier interpolation formalism to determine the quasiparticle energies, as well as the optical transition and electron-phonon coupling matrix elements, on fine grids in the Brillouin zone. The calculated spectrum near the onset of indirect absorption is in very good agreement with experimental measurements for a range of temperatures. Moreover, our method can accurately determine the optical absorption spectrum of silicon in the visible range, an important process for optoelectronic and photovoltaic applications that cannot be addressed with simple models. The computational formalism is quite general and can be used to understand the phonon-assisted absorption processes in general.

Bargmann's theorem and position-dependent effective mass

NASA Astrophysics Data System (ADS)

Kawamura, Kiyoshi; Brown, Ronald A.

1988-03-01

The physical significance of Galilean transformations applied to effective-mass (EM) equations for Bloch electrons in Wannier representation is discussed and contrasted with that of Galilean coordinate transformations applied to the free-particle Schrödinger equation. Mass constraints imposed on the latter by Bargmann's (1954) superselection rule do not extend to the EM, and criticisms of the position-dependent EM concept which have invoked Bargmann's theorem are shown to be without foundation. Other criticisms concerning the nonuniqueness and non-Hermiticity of effective Hamiltonians which employ this concept to describe crystals of graded composition are discussed, and it is argued that the problems are associated with the heuristic nature of the virtual-crystal model which is adopted rather than with the position-dependent EM.

Drift of charge carriers in crystalline organic semiconductors

NASA Astrophysics Data System (ADS)

Dong, Jingjuan; Si, Wei; Wu, Chang-Qin

2016-04-01

We investigate the direct-current response of crystalline organic semiconductors in the presence of finite external electric fields by the quantum-classical Ehrenfest dynamics complemented with instantaneous decoherence corrections (IDC). The IDC is carried out in the real-space representation with the energy-dependent reweighing factors to account for both intermolecular decoherence and energy relaxation by which conduction occurs. In this way, both the diffusion and drift motion of charge carriers are described in a unified framework. Based on an off-diagonal electron-phonon coupling model for pentacene, we find that the drift velocity initially increases with the electric field and then decreases at higher fields due to the Wannier-Stark localization, and a negative electric-field dependence of mobility is observed. The Einstein relation, which is a manifestation of the fluctuation-dissipation theorem, is found to be restored in electric fields up to ˜105 V/cm for a wide temperature region studied. Furthermore, we show that the incorporated decoherence and energy relaxation could explain the large discrepancy between the mobilities calculated by the Ehrenfest dynamics and the full quantum methods, which proves the effectiveness of our approach to take back these missing processes.

Drift of charge carriers in crystalline organic semiconductors.

PubMed

Dong, Jingjuan; Si, Wei; Wu, Chang-Qin

2016-04-14

We investigate the direct-current response of crystalline organic semiconductors in the presence of finite external electric fields by the quantum-classical Ehrenfest dynamics complemented with instantaneous decoherence corrections (IDC). The IDC is carried out in the real-space representation with the energy-dependent reweighing factors to account for both intermolecular decoherence and energy relaxation by which conduction occurs. In this way, both the diffusion and drift motion of charge carriers are described in a unified framework. Based on an off-diagonal electron-phonon coupling model for pentacene, we find that the drift velocity initially increases with the electric field and then decreases at higher fields due to the Wannier-Stark localization, and a negative electric-field dependence of mobility is observed. The Einstein relation, which is a manifestation of the fluctuation-dissipation theorem, is found to be restored in electric fields up to ∼10(5) V/cm for a wide temperature region studied. Furthermore, we show that the incorporated decoherence and energy relaxation could explain the large discrepancy between the mobilities calculated by the Ehrenfest dynamics and the full quantum methods, which proves the effectiveness of our approach to take back these missing processes.

Natural bond orbital analysis in the ONETEP code: applications to large protein systems.

PubMed

Lee, Louis P; Cole, Daniel J; Payne, Mike C; Skylaris, Chris-Kriton

2013-03-05

First principles electronic structure calculations are typically performed in terms of molecular orbitals (or bands), providing a straightforward theoretical avenue for approximations of increasing sophistication, but do not usually provide any qualitative chemical information about the system. We can derive such information via post-processing using natural bond orbital (NBO) analysis, which produces a chemical picture of bonding in terms of localized Lewis-type bond and lone pair orbitals that we can use to understand molecular structure and interactions. We present NBO analysis of large-scale calculations with the ONETEP linear-scaling density functional theory package, which we have interfaced with the NBO 5 analysis program. In ONETEP calculations involving thousands of atoms, one is typically interested in particular regions of a nanosystem whilst accounting for long-range electronic effects from the entire system. We show that by transforming the Non-orthogonal Generalized Wannier Functions of ONETEP to natural atomic orbitals, NBO analysis can be performed within a localized region in such a way that ensures the results are identical to an analysis on the full system. We demonstrate the capabilities of this approach by performing illustrative studies of large proteins--namely, investigating changes in charge transfer between the heme group of myoglobin and its ligands with increasing system size and between a protein and its explicit solvent, estimating the contribution of electronic delocalization to the stabilization of hydrogen bonds in the binding pocket of a drug-receptor complex, and observing, in situ, the n → π* hyperconjugative interactions between carbonyl groups that stabilize protein backbones. Copyright © 2012 Wiley Periodicals, Inc.

Quantum states and optical responses of low-dimensional electron hole systems

NASA Astrophysics Data System (ADS)

Ogawa, Tetsuo

2004-09-01

Quantum states and their optical responses of low-dimensional electron-hole systems in photoexcited semiconductors and/or metals are reviewed from a theoretical viewpoint, stressing the electron-hole Coulomb interaction, the excitonic effects, the Fermi-surface effects and the dimensionality. Recent progress of theoretical studies is stressed and important problems to be solved are introduced. We cover not only single-exciton problems but also few-exciton and many-exciton problems, including electron-hole plasma situations. Dimensionality of the Wannier exciton is clarified in terms of its linear and nonlinear responses. We also discuss a biexciton system, exciton bosonization technique, high-density degenerate electron-hole systems, gas-liquid phase separation in an excited state and the Fermi-edge singularity due to a Mahan exciton in a low-dimensional metal.

Self-interaction correction in multiple scattering theory: application to transition metal oxides

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

Daene, Markus W; Lueders, Martin; Ernst, Arthur

2009-01-01

We apply to transition metal monoxides the self-interaction corrected (SIC) local spin density (LSD) approximation, implemented locally in the multiple scattering theory within the Korringa-Kohn-Rostoker (KKR) band structure method. The calculated electronic structure and in particular magnetic moments and energy gaps are discussed in reference to the earlier SIC results obtained within the LMTO-ASA band structure method, involving transformations between Bloch and Wannier representations to solve the eigenvalue problem and calculate the SIC charge and potential. Since the KKR can be easily extended to treat disordered alloys, by invoking the coherent potential approximation (CPA), in this paper we compare themore » CPA approach and supercell calculations to study the electronic structure of NiO with cation vacancies.« less

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

Abdel-Baki, Manal; Abdel-Wahab, Fathy A.; El-Diasty, Fouad

Lithium tungsten borate glass of the composition (0.56-x)B{sub 2}O{sub 3}-0.4Li{sub 2}O-xZnO-0.04WO{sub 3} (0 {<=}x{<=} 0.1 mol. %) is prepared for photonics applications. The glass is doped with ZnO to tune the glass absorption characteristics in a wide spectrum range (200-2500 nm). Chemical bond approach, including chemical structure, electronegativity, bond ionicity, nearest-neighbor coordination, and other chemical bonding aspect, is used to analyze and to explain the obtained glass properties such as: transmittance, absorption, electronic structure parameters (bandgap, Fermi level, and Urbach exciton-phonon coupling), Wannier free excitons excitation (applying Elliott's model), and two-photon absorption coefficient as a result of replacement of B{submore » 2}O{sub 3} by ZnO.« less

Single-particle and collective excitations in quantum wires made up of vertically stacked quantum dots: zero magnetic field.

PubMed

Kushwaha, Manvir S

2011-09-28

We report on the theoretical investigation of the elementary electronic excitations in a quantum wire made up of vertically stacked self-assembled InAs/GaAs quantum dots. The length scales (of a few nanometers) involved in the experimental setups prompt us to consider an infinitely periodic system of two-dimensionally confined (InAs) quantum dot layers separated by GaAs spacers. The resultant quantum wire is characterized by a two-dimensional harmonic confining potential in the x-y plane and a periodic (Kronig-Penney) potential along the z (or the growth) direction within the tight-binding approximation. Since the wells and barriers are formed from two different materials, we employ the Bastard's boundary conditions in order to determine the eigenfunctions along the z direction. These wave functions are then used to generate the Wannier functions, which, in turn, constitute the legitimate Bloch functions that govern the electron dynamics along the direction of periodicity. Thus, the Bloch functions and the Hermite functions together characterize the whole system. We then make use of the Bohm-Pines' (full) random-phase approximation in order to derive a general nonlocal, dynamic dielectric function. Thus, developed theoretical framework is then specified to work within a (lowest miniband and) two-subband model that enables us to scrutinize the single-particle as well as collective responses of the system. We compute and discuss the behavior of the eigenfunctions, band-widths, density of states, Fermi energy, single-particle and collective excitations, and finally size up the importance of studying the inverse dielectric function in relation with the quantum transport phenomena. It is remarkable to notice how the variation in the barrier- and well-widths can allow us to tailor the excitation spectrum in the desired energy range. Given the advantage of the vertically stacked quantum dots over the planar ones and the foreseen applications in the single-electron devices and in the quantum computation, it is quite interesting and important to explore the electronic, optical, and transport phenomena in such systems. © 2011 American Institute of Physics

Magnetic properties and pairing tendencies of the iron-based superconducting ladder BaFe 2 S 3 : Combined ab initio and density matrix renormalization group study

DOE PAGES

Patel, Niravkumar D.; Nocera, Alberto; Alvarez, Gonzalo; ...

2016-08-10

The recent discovery of superconductivity under high pressure in the two-leg ladder compound BaFe 2S 3 [H. Takahashi et al., Nat. Mater. 14, 1008 (2015)] opens a broad avenue of research, because it represents the first report of pairing tendencies in a quasi-one-dimensional iron-based high-critical-temperature superconductor. Similarly, as in the case of the cuprates, ladders and chains can be far more accurately studied using many-body techniques and model Hamiltonians than their layered counterparts, particularly if several orbitals are active. In this publication, we derive a two-orbital Hubbard model from first principles that describes individual ladders of BaFe 2S 3. Themore » model is studied with the density matrix renormalization group. These first reported results are exciting for two reasons: (i) at half-filling, ferromagnetic order emerges as the dominant magnetic pattern along the rungs of the ladder, and antiferromagnetic order along the legs, in excellent agreement with neutron experiments; and (ii) with hole doping, pairs form in the strong coupling regime, as found by studying the binding energy of two holes doped on the half-filled system. In addition, orbital selective Mott phase characteristics develop with doping, with only oneWannier orbital receiving the hole carriers while the other remains half-filled. Lastly, these results suggest that the analysis of models for iron-based two-leg ladders could clarify the origin of pairing tendencies and other exotic properties of iron-based high-critical-temperature superconductors in general.« less

Reactive trajectories of the Ru2+/3+ self-exchange reaction and the connection to Marcus' theory.

PubMed

Tiwari, Ambuj; Ensing, Bernd

2016-12-22

Outer sphere electron transfer between two ions in aqueous solution is a rare event on the time scale of first principles molecular dynamics simulations. We have used transition path sampling to generate an ensemble of reactive trajectories of the self-exchange reaction between a pair of Ru 2+ and Ru 3+ ions in water. To distinguish between the reactant and product states, we use as an order parameter the position of the maximally localised Wannier center associated with the transferring electron. This allows us to align the trajectories with respect to the moment of barrier crossing and compute statistical averages over the path ensemble. We compare our order parameter with two typical reaction coordinates used in applications of Marcus theory of electron transfer: the vertical gap energy and the solvent electrostatic potential at the ions.

Identification of a limiting mechanism in GaSb-rich superlattice midwave infrared detector

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

Delmas, Marie; Rodriguez, Jean-Baptiste; Rossignol, Rémi

2016-05-07

GaSb-rich superlattice (SL) p-i-n photodiodes grown by molecular beam epitaxy were studied theoretically and experimentally in order to understand the poor dark current characteristics typically obtained. This behavior, independent of the SL-grown material quality, is usually attributed to the presence of defects due to Ga-related bonds, limiting the SL carrier lifetime. By analyzing the photoresponse spectra of reverse-biased photodiodes at 80 K, we have highlighted the presence of an electric field, breaking the minibands into localized Wannier-Stark states. Besides the influence of defects in such GaSb-rich SL structures, this electric field induces a strong tunneling current at low bias which canmore » be the main limiting mechanism explaining the high dark current density of the GaSb-rich SL diode.« less

Excitation spectrum for an inhomogeneously dipole-field-coupled superconducting qubit chain

NASA Astrophysics Data System (ADS)

Ian, Hou; Liu, Yu-xi; Nori, Franco

2012-05-01

When a chain of N superconducting qubits couples to a coplanar resonator, each of the qubits experiences a different dipole-field coupling strength due to the wave form of the cavity field. We find that this inhomogeneous coupling leads to a dependence of the collective ladder operators of the qubit chain on the qubit-interspacing l. Varying the spacing l changes the transition amplitudes between the angular momentum levels. We derive an exact diagonalization of the general N-qubit Hamiltonian and, through the N=4 case, demonstrate how the l-dependent operators lead to a denser one-excitation spectrum and a probability redistribution of the eigenstates. Moreover, we show that the variation of l between its two limiting values coincides with the crossover between Frenkel- and Wannier-type excitons in the superconducting qubit chain.

Excitonic giant-dipole potentials in cuprous oxide

NASA Astrophysics Data System (ADS)

Kurz, Markus; Grünwald, Peter; Scheel, Stefan

2017-06-01

In this paper we predict the existence of a novel species of Wannier excitons when exposed to crossed electric and magnetic fields. In particular, we present a theory of giant-dipole excitons in Cu2O in crossed fields. Within our theoretical approach we perform a pseudoseparation of the center-of-mass motion for the field-dressed excitonic species, thereby obtaining an effective single-particle Hamiltonian for the relative motion. For arbitrary gauge fields we exactly separate the gauge-dependent kinetic-energy terms from the effective single-particle interaction potential. Depending on the applied field strengths and the specific field orientation, the potential for the relative motion of electron and hole exhibits an outer well at spatial separations up to several micrometers and depths up to 380 μ eV , leading to possible permanent excitonic electric dipole moments of around 3 ×106 D.

Regular series of doubly excited states inside two-electron continua: Application to 2s2-hole states in neon above the Ne2+1s22s22p4 and 1s22s2p5 thresholds

NASA Astrophysics Data System (ADS)

Komninos, Yannis; Mercouris, Theodoros; Nicolaides, Cleanthes A.

2011-02-01

We report results of many-electron calculations that predict the presence of a regular series of autoionizing doubly excited states (DESs) of 1Posymmetry embedded inside one- as well as two-electron continua of neon, in the range of excitation 105.9-121.9 eV above the ground state. The limit of 121.9 eV represents the two-electron ionization threshold (TEIT) labeled by Ne2+ 1s22p6 1S. The wave functions of these unstable states and their properties are computed according to the theoretical framework, which is explained and justified in the text. Their formal structure is (ψcore)1S⊗Φ(r1→,r2→)1Po, where both ψcore and Φ(r⃗1,r⃗2) are correlated wave functions, the latter being represented reasonably accurately by a self-consistently obtained superposition of nsnp and np(n+1)d configurations n=3-7. By fitting the calculated lowest energies at each value of n, (five states), an effective hydrogenic formula is obtained, which gives the whole energy spectrum up to the TEIT. The autoionization widths are small and decrease with excitation energy. Oscillator strengths for the excitation of these narrow resonance states by absorption of one photon are also small. Because of their electronic structure, these states are compared to 1Po DESs in He, which were found in the 1980s to constitute a regular ladder with wave-function characteristics that tend to those of the so-called Wannier state at threshold. In the present case, the presence of the core and the concomitant interactions do not permit the emergence of such geometrical features.

Localized diabatization applied to excitons in molecular crystals

NASA Astrophysics Data System (ADS)

Jin, Zuxin; Subotnik, Joseph E.

2017-06-01

Traditional ab initio electronic structure calculations of periodic systems yield delocalized eigenstates that should be understood as adiabatic states. For example, excitons are bands of extended states which superimpose localized excitations on every lattice site. However, in general, in order to study the effects of nuclear motion on exciton transport, it is standard to work with a localized description of excitons, especially in a hopping regime; even in a band regime, a localized description can be helpful. To extract localized excitons from a band requires essentially a diabatization procedure. In this paper, three distinct methods are proposed for such localized diabatization: (i) a simple projection method, (ii) a more general Pipek-Mezey localization scheme, and (iii) a variant of Boys diabatization. Approaches (i) and (ii) require localized, single-particle Wannier orbitals, while approach (iii) has no such dependence. These methods should be very useful for studying energy transfer through solids with ab initio calculations.

Resonance tunneling electron-vibrational spectroscopy of polyoxometalates.

PubMed

Dalidchik, F I; Kovalevskii, S A; Balashov, E M

2017-05-21

The tunneling spectra of the ordered monolayer films of decamolybdodicobaltate (DMDC) compounds deposited from aqueous solutions on HOPG were measured by scanning tunnel microscopy in air. The DMDC spectra, as well as the tunneling spectra of other polyoxometalates (POMs), exhibit well-defined negative differential resistances (NDRs). The mechanism of formation of these spectral features was established from the collection of revealed NDR dependences on the external varying parameters and found to be common to all systems exhibiting Wannier-Stark localization. A model of biresonance tunneling was developed to provide an explanation for the totality of experimental data, both the literature and original, on the tunneling POM probing. A variant of the tunneling electron-vibrational POM spectroscopy was proposed allowing the determination of the three basic energy parameters-energy gaps between the occupied and unoccupied states, frequencies of the vibrational transitions accompanying biresonance electron-tunneling processes, and electron-vibrational interaction constants on the monomolecular level.

Charge Transfer-Mediated Singlet Fission

NASA Astrophysics Data System (ADS)

Monahan, N.; Zhu, X.-Y.

2015-04-01

Singlet fission, the splitting of a singlet exciton into two triplet excitons in molecular materials, is interesting not only as a model many-electron problem, but also as a process with potential applications in solar energy conversion. Here we discuss limitations of the conventional four-electron and molecular dimer model in describing singlet fission in crystalline organic semiconductors, such as pentacene and tetracene. We emphasize the need to consider electronic delocalization, which is responsible for the decisive role played by the Mott-Wannier exciton, also called the charge transfer (CT) exciton, in mediating singlet fission. At the strong electronic coupling limit, the initial excitation creates a quantum superposition of singlet, CT, and triplet-pair states, and we present experimental evidence for this interpretation. We also discuss the most recent attempts at translating this mechanistic understanding into design principles for CT state-mediated intramolecular singlet fission in oligomers and polymers.

Ultraviolet laser spectroscopy of neutral mercury in a one-dimensional optical lattice

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

Mejri, S.; McFerran, J. J.; Yi, L.

2011-09-15

We present details on the ultraviolet lattice spectroscopy of the (6s{sup 2}) {sup 1}S{sub 0}{r_reversible} (6s6p) {sup 3}P{sub 0} transition in neutral mercury, specifically {sup 199}Hg. Mercury atoms are loaded into a one-dimensional vertically aligned optical lattice from a magneto-optical trap with an rms temperature of {approx}60 {mu}K. We describe aspects of the magneto-optical trapping, the lattice cavity design, and the techniques employed to trap and detect mercury in an optical lattice. The clock-line frequency dependence on lattice depth is measured at a range of lattice wavelengths. We confirm the magic wavelength to be 362.51(0.16) nm. Further observations to thosemore » reported by Yi et al.[Phys. Rev. Lett. 106, 073005 (2011)] are presented regarding the laser excitation of a Wannier-Stark ladder of states.« less

Edge-entanglement spectrum correspondence in a nonchiral topological phase and Kramers-Wannier duality

NASA Astrophysics Data System (ADS)

Ho, Wen Wei; Cincio, Lukasz; Moradi, Heidar; Gaiotto, Davide; Vidal, Guifre

2015-03-01

In a system with chiral topological order, there is a remarkable correspondence between the edge and entanglement spectra: the low-energy spectrum of the system in the presence of a physical edge coincides with the lowest part of the entanglement spectrum (ES) across a virtual cut of the system into two parts, up to rescaling and shifting. This correspondence is believed to be due to the existence of protected gapless edge modes. In this paper, we explore whether the edge-entanglement spectrum correspondence extends to nonchiral topological phases, where there are no protected gapless edge modes. Specifically, we consider the Wen-plaquette model, which is equivalent to the Kitaev toric code model and has Z2 topological order (quantum double of Z2) . The unperturbed Wen-plaquette model displays an exact correspondence: both the edge and entanglement spectra within each topological sector a (a =1 ,⋯,4 ) are flat and equally degenerate. Here, we show, through a detailed microscopic calculation, that in the presence of generic local perturbations: (i) the effective degrees of freedom for both the physical edge and the entanglement cut consist of a (spin-1 /2 ) spin chain, with effective Hamiltonians Hedgea and Henta, respectively, both of which have a Z2 symmetry enforced by the bulk topological order; (ii) there is in general no match between the low-energy spectra of Hedgea and Henta, that is, there is no edge-ES correspondence. However, if supplement the Z2 topological order with a global symmetry (translational invariance along the edge/entanglement cut), i.e., by considering the Wen-plaquette model as a symmetry-enriched topological phase (SET), then there is a finite domain in Hamiltonian space in which both Hedgea and Henta realize the critical Ising model, whose low-energy effective theory is the c =1 /2 Ising CFT. This is achieved because the presence of the global symmetry implies that the effective degrees of freedom of both the edge and entanglement cut are governed by Kramers-Wannier self-dual Hamiltonians, in addition to them being Z2 symmetric, which is imposed by the topological order. Thus, by considering the Wen-plaquette model as a SET, the topological order in the bulk together with the translation invariance of the perturbations along the edge/cut imply an edge-ES correspondence at least in some finite domain in Hamiltonian space.

Pressure-induced organic topological nodal-line semimetal in the three-dimensional molecular crystal Pd (dddt) 2

NASA Astrophysics Data System (ADS)

Liu, Zhao; Wang, Haidi; Wang, Z. F.; Yang, Jinlong; Liu, Feng

2018-04-01

The nodal-line semimetal represents a class of topological materials characterized with highest band degeneracy. It is usually found in inorganic materials of high crystal symmetry or a minimum symmetry of inversion aided with accidental band degeneracy [Phys. Rev. Lett. 118, 176402 (2017), 10.1103/PhysRevLett.118.176402]. Based on first-principles band structure, Wannier charge center, and topological surface state calculations, here we predict a pressure-induced topological nodal-line semimetal in the absence of spin-orbit coupling (SOC) in the synthesized single-component 3D molecular crystal Pd (dddt) 2 . We show a Γ -centered single nodal line undulating within a narrow energy window across the Fermi level. This intriguing nodal line is generated by pressure-induced accidental band degeneracy, without protection from any crystal symmetry. When SOC is included, the fourfold degenerated nodal line is gapped and Pd (dddt) 2 becomes a strong 3D topological metal with an Z2 index of (1;000). However, the tiny SOC gap makes it still possible to detect the nodal-line properties experimentally. Our findings afford an attractive route for designing and realizing topological states in 3D molecular crystals, as they are weakly bonded through van der Waals forces with a low crystal symmetry so that their electronic structures can be easily tuned by pressure.

Tunable negative differential resistance in planar graphene superlattice resonant tunneling diode

NASA Astrophysics Data System (ADS)

Sattari-Esfahlan, S. M.; Fouladi-Oskuei, J.; Shojaei, S.

2017-04-01

Here, we study the negative differential resistance (NDR) of Dirac electrons in biased planar graphene superlattice (PGSL) and investigate the transport characteristics by adopted transfer matrix method within Landauer-Buttiker formalism. Our model device is based on one-dimensional Kronig-Penney type electrostatic potential in monolayer graphene deposited on a substrate, where the bias voltage is applied by two electrodes in the left and right. At Low bias voltages, we found that NDR appears due to breaking of minibands to Wannier-Stark ladders (WSLs). At the critical bias voltage, delocalization appeared by WS states leads to tunneling peak current in current-voltage (I-V) characteristics. With increasing bias voltage, crossing of rungs from various WSL results in multi-peak NDR. The results demonstrate that the structure parameters like barrier/well thickness and barrier height have remarkable effect on I-V characteristics of PGSL. In addition, Dirac gap enhances peak to valley (PVR) value due to suppressing Klein tunneling. Our results show that the tunable PVR in PGSL resonant tunneling diode can be achievable by structure parameters engineering. NDR at ultra-low bias voltages, such as 100 mV, with giant PVR of 20 is obtained. In our device, the multiple same NDR peaks with ultra-low bias voltage provide promising prospect for multi-valued memories and the low power nanoelectronic tunneling devices.

Localized diabatization applied to excitons in molecular crystals

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

Jin, Zuxin; Subotnik, Joseph E.

Traditional ab initio electronic structure calculations of periodic systems yield delocalized eigenstates that should be understood as adiabatic states. For example, excitons are bands of extended states which superimpose localized excitations on every lattice site. However, in general, in order to study the effects of nuclear motion on exciton transport, it is standard to work with a localized description of excitons, especially in a hopping regime; even in a band regime, a localized description can be helpful. To extract localized excitons from a band requires essentially a diabatization procedure. In this paper, three distinct methods are proposed for such localizedmore » diabatization: (i) a simple projection method, (ii) a more general Pipek-Mezey localization scheme, and (iii) a variant of Boys diabatization. Approaches (i) and (ii) require localized, single-particle Wannier orbitals, while approach (iii) has no such dependence. Lastly, these methods should be very useful for studying energy transfer through solids with ab initio calculations.« less

Optical absorption in degenerately doped semiconductors: Mott transition or Mahan excitons?

NASA Astrophysics Data System (ADS)

Schleife, André.; Rödl, Claudia; Hannewald, Karsten; Bechstedt, Friedhelm

2012-02-01

In the exploration of material properties, parameter-free calculations are a modern, sophisticated complement to cutting-edge experimental techniques. Ab-initio calculations are now capable of providing a deep understanding of the interesting physics underlying the electronic structure and optical absorption, e.g., of the transparent conductive oxides. Due to electron doping, these materials are conductive even though they have wide fundamental band gaps. The degenerate electron gas in the lowest conduction-band states drastically modifies the Coulomb interaction between the electrons and, hence, the optical properties close to the absorption edge. We describe these effects by developing an ab-initio technique which captures also the Pauli blocking and the Fermi-edge singularity at the optical absorption onset, that occur in addition to quasiparticle and excitonic effects. We answer the question whether free carriers induce an excitonic Mott transition or trigger the evolution of Wannier-Mott excitons into Mahan excitons. The prototypical n-type zinc oxide is studied as an example.

Tight-binding approach to overdamped Brownian motion on a bichromatic periodic potential.

PubMed

Nguyen, P T T; Challis, K J; Jack, M W

2016-02-01

We present a theoretical treatment of overdamped Brownian motion on a time-independent bichromatic periodic potential with spatially fast- and slow-changing components. In our approach, we generalize the Wannier basis commonly used in the analysis of periodic systems to define a basis of S states that are localized at local minima of the potential. We demonstrate that the S states are orthonormal and complete on the length scale of the periodicity of the fast-changing potential, and we use the S-state basis to transform the continuous Smoluchowski equation for the system to a discrete master equation describing hopping between local minima. We identify the parameter regime where the master equation description is valid and show that the interwell hopping rates are well approximated by Kramers' escape rate in the limit of deep potential minima. Finally, we use the master equation to explore the system dynamics and determine the drift and diffusion for the system.

Localized diabatization applied to excitons in molecular crystals

DOE PAGES

Jin, Zuxin; Subotnik, Joseph E.

2017-06-28

Traditional ab initio electronic structure calculations of periodic systems yield delocalized eigenstates that should be understood as adiabatic states. For example, excitons are bands of extended states which superimpose localized excitations on every lattice site. However, in general, in order to study the effects of nuclear motion on exciton transport, it is standard to work with a localized description of excitons, especially in a hopping regime; even in a band regime, a localized description can be helpful. To extract localized excitons from a band requires essentially a diabatization procedure. In this paper, three distinct methods are proposed for such localizedmore » diabatization: (i) a simple projection method, (ii) a more general Pipek-Mezey localization scheme, and (iii) a variant of Boys diabatization. Approaches (i) and (ii) require localized, single-particle Wannier orbitals, while approach (iii) has no such dependence. Lastly, these methods should be very useful for studying energy transfer through solids with ab initio calculations.« less

Linear-scaling explicitly correlated treatment of solids: periodic local MP2-F12 method.

PubMed

Usvyat, Denis

2013-11-21

Theory and implementation of the periodic local MP2-F12 method in the 3*A fixed-amplitude ansatz is presented. The method is formulated in the direct space, employing local representation for the occupied, virtual, and auxiliary orbitals in the form of Wannier functions (WFs), projected atomic orbitals (PAOs), and atom-centered Gaussian-type orbitals, respectively. Local approximations are introduced, restricting the list of the explicitly correlated pairs, as well as occupied, virtual, and auxiliary spaces in the strong orthogonality projector to the pair-specific domains on the basis of spatial proximity of respective orbitals. The 4-index two-electron integrals appearing in the formalism are approximated via the direct-space density fitting technique. In this procedure, the fitting orbital spaces are also restricted to local fit-domains surrounding the fitted densities. The formulation of the method and its implementation exploits the translational symmetry and the site-group symmetries of the WFs. Test calculations are performed on LiH crystal. The results show that the periodic LMP2-F12 method substantially accelerates basis set convergence of the total correlation energy, and even more so the correlation energy differences. The resulting energies are quite insensitive to the resolution-of-the-identity domain sizes and the quality of the auxiliary basis sets. The convergence with the orbital domain size is somewhat slower, but still acceptable. Moreover, inclusion of slightly more diffuse functions, than those usually used in the periodic calculations, improves the convergence of the LMP2-F12 correlation energy with respect to both the size of the PAO-domains and the quality of the orbital basis set. At the same time, the essentially diffuse atomic orbitals from standard molecular basis sets, commonly utilized in molecular MP2-F12 calculations, but problematic in the periodic context, are not necessary for LMP2-F12 treatment of crystals.

Metastable Bound States of Two-Dimensional Magnetoexcitons in the Lowest Landau Levels Approximation

NASA Astrophysics Data System (ADS)

Moskalenko, S. A.; Khadzhi, P. I.; Podlesny, I. V.; Dumanov, E. V.; Liberman, M. A.; Zubac, I. A.

2017-12-01

The possible existence of the two-dimensional bimagnetoexcitons and metastable bound states formed by two magnetoexcitons with opposite in-plane wave vectors k and -k has been studied. Magnetoexcitons taking part in the formation of molecules look as two electric dipoles with the arms oriented in-plane perpendicular to the respective wave vectors and with the length of the arms d=k(l_0)^2, where l_0 is the magnetic length. Two antiparallel dipoles moving with equal, yet antiparallel, wave vectors have the possibility of moving with equal probability in any direction of the plane, which is determined by the trial wave function of relative motion φ_n(|k|), depending on modulus k. The magnetoexcitons are composed of electrons and holes situated on the lowest Landau levels with the cyclotron energies greater than the binding energy of the 2D Wannier-Mott exciton. The description has been made in Landau gauge. The spin states of two electrons have been chosen in the form of antisymmetric or symmetric combinations with parameter η=+/-1. The effective spins of two heavy holes have been combined in the same resultant spinor states as the spin of the electrons. Because the projections of the both spinor states with η=+/-1 are equal to zero, the influence of the Zeeman splitting effect vanishes. In the case of trial wave function, the maximal density of the magnetoexcitons in the momentum space is concentrated on the in-plane ring. In the approximation of the lowest Landau levels, when the influence of the excited Landau levels is neglected, stable bound states of bimagnetoexcitons do not exist for both spin orientations. Instead, in the case of α=0.5 and η=1, a deep metastable bound state with the activation barrier comparable with two magnetoexciton ionization potentials 2I_l has been revealed. In the case of η=-1 and α=3.4, only a shallow metastable bound state can appear.

Many-particle effects in adsorbed magnetic atoms with easy-axis anisotropy: the case of Fe on the CuN/Cu(100) surface

NASA Astrophysics Data System (ADS)

Žitko, R.; Pruschke, Th

2010-06-01

We study the effects of the exchange interaction between an adsorbed magnetic atom with easy-axis magnetic anisotropy and the conduction-band electrons from the substrate. We model the system using an anisotropic Kondo model and we compute the impurity spectral function, which is related to the differential conductance (dI/dV) spectra measured using a scanning tunneling microscope. To make contact with the known experimental results for iron atoms on the CuN/Cu(100) surface (Hirjibehedin et al 2007 Science 317 1199), we calculated the spectral functions in the presence of an external magnetic field of varying strength applied along all three spatial directions. It is possible to establish an upper bound on the coupling constant J: in the range of the magnetic fields for which the experimental results are currently known (up to 7 T), the low-energy features in the calculated spectra agree well with the measured dI/dV spectra if the exchange coupling constant J is at most half as large as that for cobalt atoms on the same surface. We show that for an even higher magnetic field (between 8 and 9 T) applied along the 'hollow direction', the impurity energy states cross, giving rise to a Kondo effect which takes the form of a zero-bias resonance. The coupling strength J could be determined experimentally by performing tunneling spectroscopy in this range of magnetic fields. On the technical side, the paper introduces an approach for calculating the expectation values of global spin operators and all the components of the impurity magnetic susceptibility tensor (including the out-of-diagonal ones) in numerical renormalization group (NRG) calculations with no spin symmetry. An appendix contains a density functional theory (DFT) study of the Co and Fe adsorbates on the CuN/Cu(100) surface: we compare magnetic moments, as well as orbital energies, occupancies, centers and spreads, by calculating the maximally localized Wannier orbitals of the adsorbates.

Quasi-self-trapped Frenkel-exciton near-UV luminescence with large Stokes shift in wide-bandgap Cs4PbCl6 nanocrystals

NASA Astrophysics Data System (ADS)

Zhang, Yumeng; Fan, Baolu; Liu, Yuzhen; Li, Hongxia; Deng, Kaiming; Fan, Jiyang

2018-04-01

Inorganic lead halide perovskite nanocrystals (NCs) have attracted great interest owing to their superior luminescence and optoelectronic properties. In comparison to cubic CsPbX3 (X = Cl, Br, or I) that has visible luminescence, trigonal Cs4PbX6 has a much larger bandgap and distinct optical properties. Little has been known about the luminescence properties of the Cs4PbX6 NCs. In this study, we synthesize the well-crystallized Cs4PbCl6 NCs with sizes of 2.2-11.8 nm, which exhibit stable and near-UV luminescence (with a lifetime of 19.7-24.2 ns) with a remarkable quantum confinement effect at room temperature. In comparison to the negligible Stokes shift in the CsPbCl3 NCs, the Stokes shift of the Cs4PbCl6 NCs is very large (0.91 eV). The experimental results in combination with the first-principles calculations reveal that the near-UV luminescence of the Cs4PbCl6 NCs stems from the Frenkel excitons self-trapped in the isolated PbCl64- octahedrons. This is different from the CsPbCl3 NCs whose luminescence originates from the free Wannier excitons. The theoretical model based on the lattice relaxation is proposed to account for the large Stokes shift and its abnormal decrease with the decreasing particle size.

Threshold Laws for Two-Electron Ejection Processes: A Still Controversial Problem in Atomic Physics

NASA Technical Reports Server (NTRS)

Temkin, Aaron

2003-01-01

This talk deals with collision processes of the following kind: (a) an ionizing collision of an electron with a neutral atom, (b) a photon incident of a negative ion resulting in two-electron ejection. In both cases the final state is a positive ion and two outgoing electrons, and in principle both processes should be governed by the same form of threshold law. It is generally conceded that this is one of the most difficult basic problems in nonrelativistic quantum mechanics. The standard treatment (due to Wannier) will be briefly reviewed in terms of the derivation of his well- known threshold law for the yield (Q) of positive ions vs. the excess energy (E): Q(sub w) varies as E(exp 1.127...). The derivation is a brilliant analysis based on Newton's equations, leading to the dominance of events in which the two electrons emerge on opposite sides of the residual ion with similar energies. In contrast, I will argue on the basis of quantum mechanical ideas that in the threshold limit the more likely outcome are events in which the electrons emerge with decidedly different energies, leading to a formally different (Coulomb-dipole) threshold law Q(sub CD) varies as E(1 + C sin(alpha ln(E)+mu)]/[ln(E)](exp 2). Additional aspects of that approach will be discussed . Some: experimental results will be presented, and more incisive predictions involving polarized projectiles and targets will be given.

Hofstadter butterfly evolution in the space of two-dimensional Bravais lattices

NASA Astrophysics Data System (ADS)

Yılmaz, F.; Oktel, M. Ö.

2017-06-01

The self-similar energy spectrum of a particle in a periodic potential under a magnetic field, known as the Hofstadter butterfly, is determined by the lattice geometry as well as the external field. Recent realizations of artificial gauge fields and adjustable optical lattices in cold-atom experiments necessitate the consideration of these self-similar spectra for the most general two-dimensional lattice. In a previous work [F. Yılmaz et al., Phys. Rev. A 91, 063628 (2015), 10.1103/PhysRevA.91.063628], we investigated the evolution of the spectrum for an experimentally realized lattice which was tuned by changing the unit-cell structure but keeping the square Bravais lattice fixed. We now consider all possible Bravais lattices in two dimensions and investigate the structure of the Hofstadter butterfly as the lattice is deformed between lattices with different point-symmetry groups. We model the optical lattice with a sinusoidal real-space potential and obtain the tight-binding model for any lattice geometry by calculating the Wannier functions. We introduce the magnetic field via Peierls substitution and numerically calculate the energy spectrum. The transition between the two most symmetric lattices, i.e., the triangular and the square lattices, displays the importance of bipartite symmetry featuring deformation as well as closing of some of the major energy gaps. The transitions from the square to rectangular lattice and from the triangular to centered rectangular lattices are analyzed in terms of coupling of one-dimensional chains. We calculate the Chern numbers of the major gaps and Chern number transfer between bands during the transitions. We use gap Chern numbers to identify distinct topological regions in the space of Bravais lattices.

Electronic excited states and relaxation dynamics in polymer heterojunction systems

NASA Astrophysics Data System (ADS)

Ramon, John Glenn Santos

The potential for using conducting polymers as the active material in optoelectronic devices has come to fruition in the past few years. Understanding the fundamental photophysics behind their operations points to the significant role played by the polymer interface in their performance. Current device architectures involve the use of bulk heterojunctions which intimately blend the donor and acceptor polymers to significantly increase not only their interfacial surface area but also the probability of exciton formation within the vicinity of the interface. In this dissertation, we detail the role played by the interface on the behavior and performance of bulk heterojunction systems. First, we explore the relation between the exciton binding energy to the band offset in determining device characteristics. As a general rule, when the exciton binding energy is greater than the band offset, the exciton remains the lowest energy excited state leading to efficient light-emitting properties. On the other hand, if the offset is greater than the binding energy, charge separation becomes favorable leading to better photovoltaic behavior. Here, we use a Wannier function, configuration interaction based approach to examine the essential excited states and predict the vibronic absorption and emission spectra of the PPV/BBL, TFB/F8BT and PFB/F8BT heterojunctions. Our results underscore the role of vibrational relaxation in the formation of charge-transfer states following photoexcitation. In addition, we look at the relaxation dynamics that occur upon photoexcitation. For this, we adopt the Marcus-Hush semiclassical method to account for lattice reorganization in the calculation of the interconversion rates in TFB/F8BT and PFB/F8BT. We find that, while a tightly bound charge-transfer state (exciplex) remains the lowest excited state, a regeneration pathway to the optically active lowest excitonic state in TFB/F8BT is possible via thermal repopulation from the exciplex. Finally, we examine the effect of the nanoscale interfacial morphology and solvation on the electronic excited states of TFB/F8BT. Here, we employ time-dependent density functional theory (TD-DFT) to investigate the relevant excited states of two stacking configurations. We show that the calculated states agree with the excited states responsible for the experimentally observed emission peaks and that these states are blue shifted relative to those of the isolated chain. Furthermore, slight lateral shifts in the stacking orientation not only shift the excited state energies; more importantly, they alter the nature of these states altogether. Lastly, we see that solvation greatly stabilizes the charge-transfer states.

PHD TUTORIAL: A complete numerical approach to electron hydrogen collisions

NASA Astrophysics Data System (ADS)

Bartlett, Philip L.

2006-11-01

This tutorial presents an extensive computational study of electron-impact scattering and ionization of atomic hydrogen and hydrogenic ions, through the solution of the non-relativistic Schrödinger equation in coordinate space using propagating exterior complex scaling (PECS). It details the complete numerical and computational development of the PECS method, which enables highly computationally-efficient solution of these collision systems. Benchmark results are presented for a complete range of electron-hydrogen collisions, including discrete elastic and inelastic scattering both below and above the ionization threshold energy, very low-energy ionizing collisions through to moderately high-energy ionizing collisions, ground-state and excited-state targets and charged hydrogenic targets with Z <= 4. Total ionization cross sections through to fully differential cross sections, both in-plane and out-of-plane, are given and are found to be in excellent accord with other state-of-the-art methods and measurements, where available. We also review our recent confirmation (Bartlett and Stelbovics 2004 Phys. Rev. Lett. 93 233201) of the Wannier and related threshold laws for e-H collisions.

The Rise of Basic Research at tha Bell Labs: Young Turks and Younger Turks

NASA Astrophysics Data System (ADS)

Anderson, Philip

2004-03-01

ABSTRACT Even before World War II, a certain amount of fundamental physics research came out of the Bell Labs. Already in the 20's, before the Labs were five years old, the discoveries of electron diffraction by Davisson and Germer, and of thermal noise by Johnson and Nyquist, had come as byproducts of wide-ranging technological studies. By the late '30's, there was a small group of broadly-trained scientists who formed a nucleus around which the "young turks" in management --J B Fisk, M J Kelly, W Shockley, perhaps others--formed the postwar physical research department, comprising at first perhaps 50 people with a mandate to do exploratory but "relevant" research. This talk will diiscuss how some of the generation of postwar hires, with the cooperation of enlightened managers like W O Baker and A H White, further tested and enlarged their freedom to do basic, curiosity-driven research in an academic atmosphere. I call this group, consisting of individuals like B T Matthias, G H Wannier, R G Shulman, P A Wolff, myself , and a number of others, the "younger Turks".

Room-temperature superfluidity in a polariton condensate

NASA Astrophysics Data System (ADS)

Lerario, Giovanni; Fieramosca, Antonio; Barachati, Fábio; Ballarini, Dario; Daskalakis, Konstantinos S.; Dominici, Lorenzo; de Giorgi, Milena; Maier, Stefan A.; Gigli, Giuseppe; Kéna-Cohen, Stéphane; Sanvitto, Daniele

2017-09-01

Superfluidity--the suppression of scattering in a quantum fluid at velocities below a critical value--is one of the most striking manifestations of the collective behaviour typical of Bose-Einstein condensates. This phenomenon, akin to superconductivity in metals, has until now been observed only at prohibitively low cryogenic temperatures. For atoms, this limit is imposed by the small thermal de Broglie wavelength, which is inversely related to the particle mass. Even in the case of ultralight quasiparticles such as exciton-polaritons, superfluidity has been demonstrated only at liquid helium temperatures. In this case, the limit is not imposed by the mass, but instead by the small binding energy of Wannier-Mott excitons, which sets the upper temperature limit. Here we demonstrate a transition from supersonic to superfluid flow in a polariton condensate under ambient conditions. This is achieved by using an organic microcavity supporting stable Frenkel exciton-polaritons at room temperature. This result paves the way not only for tabletop studies of quantum hydrodynamics, but also for room-temperature polariton devices that can be robustly protected from scattering.

Strongly bound excitons in anatase TiO 2 single crystals and nanoparticles

DOE PAGES

Baldini, E.; Chiodo, L.; Dominguez, A.; ...

2017-04-13

Anatase TiO 2 is among the most studied materials for light-energy conversion applications, but the nature of its fundamental charge excitations is still unknown. Yet it is crucial to establish whether light absorption creates uncorrelated electron-hole pairs or bound excitons and, in the latter case, to determine their character. Here, by combining steady-state angle-resolved photoemission spectroscopy and spectroscopic ellipsometry with state-of-the-art ab initio calculations, we demonstrate that the direct optical gap of single crystals is dominated by a strongly bound exciton rising over the continuum of indirect interband transitions. This exciton possesses an intermediate character between the Wannier-Mott and Frenkelmore » regimes and displays a peculiar two-dimensional wavefunction in the three-dimensional lattice. The nature of the higher-energy excitations is also identified. Furthermore, the universal validity of our results is confirmed up to room temperature by observing the same elementary excitations in defect-rich samples (doped single crystals and nanoparticles) via ultrafast two-dimensional deep-ultraviolet spectroscopy.« less

Bose-Einstein Condensates in 1D Optical Lattices: Nonlinearity and Wannier-Stark Spectra

NASA Astrophysics Data System (ADS)

Arimondo, Ennio; Ciampini, Donatella; Morsch, Oliver

The development of powerful laser cooling and trapping techniques has made possible the controlled realization of dense and cold gaseous samples, thus opening the way for investigations in the ultracold temperature regimes not accessible with conventional techniques. A Bose-Einstein condensate (BEC) represents a peculiar gaseous state where all the particles reside in the same quantum mechanical state. Therefore BECs exhibit quantum mechanical phe-nomena on a macroscopic scale with a single quantum mechanical wavefunction describing the external degrees of freedom. That control of the external degrees of freedom is combined with a precise control of the internal degrees. The BEC investigation has become a very active area of research in contem-porary physics. The BEC study encompasses different subfields of physics, i.e., atomic and molecular physics, quantum optics, laser spectroscopy, solid state physics. Atomic physics and laser spectroscopy provide the methods for creating and manipulating the atomic and molecular BECs. However owing to the interactions between the particles composing the condensate and to the configuration of the external potential, concepts and methods from solid state physics are extensively used for BEC description.

Quasiparticle semiconductor band structures including spin-orbit interactions.

PubMed

Malone, Brad D; Cohen, Marvin L

2013-03-13

We present first-principles calculations of the quasiparticle band structure of the group IV materials Si and Ge and the group III-V compound semiconductors AlP, AlAs, AlSb, InP, InAs, InSb, GaP, GaAs and GaSb. Calculations are performed using the plane wave pseudopotential method and the 'one-shot' GW method, i.e. G(0)W(0). Quasiparticle band structures, augmented with the effects of spin-orbit, are obtained via a Wannier interpolation of the obtained quasiparticle energies and calculated spin-orbit matrix. Our calculations explicitly treat the shallow semicore states of In and Ga, which are known to be important in the description of the electronic properties, as valence states in the quasiparticle calculation. Our calculated quasiparticle energies, combining both the ab initio evaluation of the electron self-energy and the vector part of the pseudopotential representing the spin-orbit effects, are in generally very good agreement with experimental values. These calculations illustrate the predictive power of the methodology as applied to group IV and III-V semiconductors.

Validity and limitations of the superexchange model for the magnetic properties of Sr2IrO4 and Ba2IrO4 mediated by the strong spin-orbit coupling

NASA Astrophysics Data System (ADS)

Solovyev, I. V.; Mazurenko, V. V.; Katanin, A. A.

2015-12-01

Layered perovskites Sr2IrO4 and Ba2IrO4 are regarded as the key materials for understanding the properties of magnetic relativistic insulators, mediated by the strong spin-orbit (SO) coupling. One of the most fundamental issues is to which extent these properties can be described by the superexchange (SE) model, formulated in the limit of the large Coulomb repulsion for some appropriately selected pseudospin states, and whether these materials themselves can be classified as Mott insulators. In this work, we address these issues by deriving the relevant models and extracting parameters of these models from the electronic-structure calculations with the SO coupling, based on the density functional theory. First, we construct the effective Hubbard-type model for the magnetically active t2 g bands, by recasting the problem in the language of localized Wannier orbitals. Then, we map the obtained electron model onto the pseudospin model by applying the theory of SE interactions, which is based on the second-order perturbation theory with respect to the transfer integrals. We discuss the microscopic origin of anisotropic SE interactions, inherent to the compass Heisenberg model, and the appearance of the antisymmetric Dzyaloshinskii-Moriya term, associated with the additional rotation of the IrO6 octahedra in Sr2IrO4 . In order to solve the pseudospin Hamiltonian problem and evaluate the Néel temperature (TN), we employ the nonlinear sigma model. We have found that, while for Sr2IrO4 our value of TN agrees with the experimental data, for Ba2IrO4 it is overestimated by a factor of 2. We argue that this discrepancy is related to limitations of the SE model: while for more localized t2 g states in Sr2IrO4 it works reasonably well, the higher-order terms in the perturbation theory expansion play a more important role in the more "itinerant" Ba2IrO4 , giving rise to the new type of isotropic and anisotropic exchange interactions, which are not captured by the SE model. This conclusion is supported by unrestricted Hartree-Fock calculations for the same electron model, where in the case of Ba2IrO4 , already on the mean-field level, we were able to reproduce the experimentally observed magnetic ground state, while for Sr2IrO4 the main results are essentially the same as in the SE model.

Observation of Bloch oscillations in complex PT-symmetric photonic lattices

PubMed Central

Wimmer, Martin; Miri, Mohammed-Ali; Christodoulides, Demetrios; Peschel, Ulf

2015-01-01

Light propagation in periodic environments is often associated with a number of interesting and potentially useful processes. If a crystalline optical potential is also linearly ramped, light can undergo periodic Bloch oscillations, a direct outcome of localized Wannier-Stark states and their equidistant eigenvalue spectrum. Even though these effects have been extensively explored in conservative settings, this is by no means the case in non-Hermitian photonic lattices encompassing both amplification and attenuation. Quite recently, Bloch oscillations have been predicted in parity-time-symmetric structures involving gain and loss in a balanced fashion. While in a complex bulk medium, one intuitively expects that light will typically follow the path of highest amplification, in a periodic system this behavior can be substantially altered by the underlying band structure. Here, we report the first experimental observation of Bloch oscillations in parity-time-symmetric mesh lattices. We show that these revivals exhibit unusual properties like secondary emissions and resonant restoration of PT symmetry. In addition, we present a versatile method for reconstructing the real and imaginary components of the band structure by directly monitoring the light evolution during a cycle of these oscillations. PMID:26639941

Ab initio velocity-field curves in monoclinic β-Ga2O3

NASA Astrophysics Data System (ADS)

Ghosh, Krishnendu; Singisetti, Uttam

2017-07-01

We investigate the high-field transport in monoclinic β-Ga2O3 using a combination of ab initio calculations and full band Monte Carlo (FBMC) simulation. Scattering rate calculation and the final state selection in the FBMC simulation use complete wave-vector (both electron and phonon) and crystal direction dependent electron phonon interaction (EPI) elements. We propose and implement a semi-coarse version of the Wannier-Fourier interpolation method [Giustino et al., Phys. Rev. B 76, 165108 (2007)] for short-range non-polar optical phonon (EPI) elements in order to ease the computational requirement in FBMC simulation. During the interpolation of the EPI, the inverse Fourier sum over the real-space electronic grids is done on a coarse mesh while the unitary rotations are done on a fine mesh. This paper reports the high field transport in monoclinic β-Ga2O3 with deep insight into the contribution of electron-phonon interactions and velocity-field characteristics for electric fields ranging up to 450 kV/cm in different crystal directions. A peak velocity of 2 × 107 cm/s is estimated at an electric field of 200 kV/cm.

Observation of Bloch oscillations in complex PT-symmetric photonic lattices

NASA Astrophysics Data System (ADS)

Wimmer, Martin; Miri, Mohammed-Ali; Christodoulides, Demetrios; Peschel, Ulf

2015-12-01

Light propagation in periodic environments is often associated with a number of interesting and potentially useful processes. If a crystalline optical potential is also linearly ramped, light can undergo periodic Bloch oscillations, a direct outcome of localized Wannier-Stark states and their equidistant eigenvalue spectrum. Even though these effects have been extensively explored in conservative settings, this is by no means the case in non-Hermitian photonic lattices encompassing both amplification and attenuation. Quite recently, Bloch oscillations have been predicted in parity-time-symmetric structures involving gain and loss in a balanced fashion. While in a complex bulk medium, one intuitively expects that light will typically follow the path of highest amplification, in a periodic system this behavior can be substantially altered by the underlying band structure. Here, we report the first experimental observation of Bloch oscillations in parity-time-symmetric mesh lattices. We show that these revivals exhibit unusual properties like secondary emissions and resonant restoration of PT symmetry. In addition, we present a versatile method for reconstructing the real and imaginary components of the band structure by directly monitoring the light evolution during a cycle of these oscillations.

Gauge-invariant formulation of high-field transport in semiconductors

NASA Astrophysics Data System (ADS)

Ciancio, Emanuele; Iotti, Rita C.; Rossi, Fausto

2004-04-01

In this paper we revisit the conventional description of carrier-phonon scattering in the presence of high electric fields by means of a gauge-invariant density-matrix approach. The proposed formulation of the transport problem allows us, on the one hand, to provide a gauge-independent formulation of Fermi’s golden rule; on the other hand, our analysis clearly shows that in the standard treatments of high-field carrier-phonon scattering—also referred to as intracollisional field effect—the possible variation of the basis states has been usually neglected. This is recognized to be the origin of the apparent discrepancy between scalar- and vector-potential treatments of the problem; indeed, a proper account of such contributions leads, in general, to an ill-defined Markov limit in the carrier-phonon interaction process, assigning to the scalar-potential or Wannier-Stark picture a privileged role. The neglect of such Zener-like contributions in the transport equation leads to a wrong estimation of the high-field voltage-current characteristics, and may partially account for the surprisingly good agreement between semiclassical and rigorous quantum-transport calculations previously reported. This is confirmed by fully three-dimensional simulations of charge transport in state-of-the-art semiconductor superlattices, which show a significant current overestimation.

Self-consistent linear response for the spin-orbit interaction related properties

NASA Astrophysics Data System (ADS)

Solovyev, I. V.

2014-07-01

In many cases, the relativistic spin-orbit (SO) interaction can be regarded as a small perturbation to the electronic structure of solids and treated using regular perturbation theory. The major obstacle on this route comes from the fact that the SO interaction can also polarize the electron system and produce some additional contributions to the perturbation theory expansion, which arise from the electron-electron interactions in the same order of the SO coupling. In electronic structure calculations, it may even lead to the necessity of abandoning the perturbation theory and returning to the original self-consistent solution of Kohn-Sham-like equations with the effective potential v̂, incorporating simultaneously the effects of the electron-electron interactions and the SO coupling, even though the latter is small. In this work, we present the theory of self-consistent linear response (SCLR), which allows us to get rid of numerical self-consistency and formulate the last step fully analytically in the first order of the SO coupling. This strategy is applied to the unrestricted Hartree-Fock solution of an effective Hubbard-type model, derived from the first-principles electronic structure calculations in the basis of Wannier functions for the magnetically active states. We show that by using v̂, obtained in SCLR, one can successfully reproduce results of ordinary self-consistent calculations for the orbital magnetization and other properties, which emerge in the first order of the SO coupling. Particularly, SCLR appears to be an extremely useful approach for calculations of antisymmetric Dzyaloshinskii-Moriya (DM) interactions based on the magnetic force theorem, where only by using the total perturbation one can make a reliable estimate for the DM parameters. Furthermore, due to the powerful 2n+1 theorem, the SCLR theory allows us to obtain the total energy change up to the third order of the SO coupling, which can be used in calculations of magnetic anisotropy of compounds with low crystal symmetry. The fruitfulness of this approach for the analysis of complex magnetic structures is illustrated in a number of examples, including the quantitative description of the spin canting in YTiO3 and LaMnO3, formation of the spin-spiral order in BiFeO3, and the magnetic inversion symmetry breaking in BiMnO3, which gives rise to both ferroelectric activity and DM interactions, responsible for the ferromagnetism. In all these cases, the use of SCLR tremendously reduces the computational efforts related to the search for noncollinear magnetic structures in the ground state.

Duality in an asset exchange model for wealth distribution

NASA Astrophysics Data System (ADS)

Li, Jie; Boghosian, Bruce M.

2018-05-01

Asset exchange models are agent-based economic models with binary transactions. Previous investigations have augmented these models with mechanisms for wealth redistribution, quantified by a parameter χ, and for trading bias favoring wealthier agents, quantified by a parameter ζ. By deriving and analyzing a Fokker-Planck equation for a particular asset exchange model thus augmented, it has been shown that it exhibits a second-order phase transition at ζ / χ = 1, between regimes with and without partial wealth condensation. In the "subcritical" regime with ζ / χ < 1, all of the wealth is classically distributed; in the "supercritical" regime with ζ / χ > 1, a fraction 1 - χ / ζ of the wealth is condensed. Intuitively, one may associate the supercritical, wealth-condensed regime as reflecting the presence of "oligarchy," by which we mean that an infinitesimal fraction of the total agents hold a finite fraction of the total wealth in the continuum limit. In this paper, we further elucidate the phase behavior of this model - and hence of the generalized solutions of the Fokker-Planck equation that describes it - by demonstrating the existence of a remarkable symmetry between its supercritical and subcritical regimes in the steady-state. Noting that the replacement { ζ → χ , χ → ζ } , which clearly has the effect of inverting the order parameter ζ / χ, provides a one-to-one correspondence between the subcritical and supercritical states, we demonstrate that the wealth distribution of the subcritical state is identical to that of the corresponding supercritical state when the oligarchy is removed from the latter. We demonstrate this result analytically, both from the microscopic agent-level model and from its macroscopic Fokker-Planck description, as well as numerically. We argue that this symmetry is a kind of duality, analogous to the famous Kramers-Wannier duality between the subcritical and supercritical states of the Ising model, and to the Maldacena duality that underlies AdS/CFT theory.

Excitons in strongly correlated oxide nanocrystals NicMg1-cO

NASA Astrophysics Data System (ADS)

Sokolov, V. I.; Churmanov, V. N.; Pustovarov, V. A.; Gruzdev, N. B.; Uimin, M. A.; Byzov, I. V.; Zatsepin, A. F.; Kuznetsova, J. A.

2018-05-01

This paper reports about excitons in strongly correlated oxide nanocrystals NicMg1-cO (c = 0.008 and c = 1). At 8 K two weak peaks were firstly observed in the optical density spectrum of NiO nanocrystals at the energies of 3.510 eV and 3.543 eV. The intensity of the peaks subsides with an increase of temperature and a decrease of nanoparticle sizes from 25 nm to 10 nm. The peaks were attributed to the formation of p-d charge transfer excitons {d9h}. A tunneling annihilation for {d9h} excitons diminishes their lifetime drastically, even at low temperatures. This fact is considered as an inherent feature in the p-d charge transfer excitons {d9h}, which makes them significantly different from the Wannier-Mott excitons for semiconductors with direct allowed transitions. We believe that energy shift between two peaks originates due to the spin-orbit splitting of the top of the valence band, equals 33 meV. In p-d charge transfer photoluminescence excitation spectrum of NicMg1-cO (c = 0.008), we have revealed two [d9h] exciton lines near the charge transfer band edge. Energy shift of these lines (equals 25 meV) is due to the spin-orbit splitting of MgO valence band top.

Topological nanophononic states by band inversion

NASA Astrophysics Data System (ADS)

Esmann, Martin; Lamberti, Fabrice Roland; Senellart, Pascale; Favero, Ivan; Krebs, Olivier; Lanco, Loïc; Gomez Carbonell, Carmen; Lemaître, Aristide; Lanzillotti-Kimura, Norberto Daniel

2018-04-01

Nanophononics is essential for the engineering of thermal transport in nanostructured electronic devices, it greatly facilitates the manipulation of mechanical resonators in the quantum regime, and it could unveil a new route in quantum communications using phonons as carriers of information. Acoustic phonons also constitute a versatile platform for the study of fundamental wave dynamics, including Bloch oscillations, Wannier-Stark ladders, and other localization phenomena. Many of the phenomena studied in nanophononics were inspired by their counterparts in optics and electronics. In these fields, the consideration of topological invariants to control wave dynamics has already had a great impact for the generation of robust confined states. Interestingly, the use of topological phases to engineer nanophononic devices remains an unexplored and promising field. Conversely, the use of acoustic phonons could constitute a rich platform to study topological states. Here, we introduce the concept of topological invariants to nanophononics and experimentally implement a nanophononic system supporting a robust topological interface state at 350 GHz. The state is constructed through band inversion, i.e., by concatenating two semiconductor superlattices with inverted spatial mode symmetries. The existence of this state is purely determined by the Zak phases of the constituent superlattices, i.e., the one-dimensional Berry phase. We experimentally evidenced the mode through Raman spectroscopy. The reported robust topological interface states could become part of nanophononic devices requiring resonant structures such as sensors or phonon lasers.

Electron-Atom Ionization Calculations using Propagating Exterior Complex Scaling

NASA Astrophysics Data System (ADS)

Bartlett, Philip

2007-10-01

The exterior complex scaling method (Science 286 (1999) 2474), pioneered by Rescigno, McCurdy and coworkers, provided highly accurate ab initio solutions for electron-hydrogen collisions by directly solving the time-independent Schr"odinger equation in coordinate space. An extension of this method, propagating exterior complex scaling (PECS), was developed by Bartlett and Stelbovics (J. Phys. B 37 (2004) L69, J. Phys. B 39 (2006) R379) and has been demonstrated to provide computationally efficient and accurate calculations of ionization and scattering cross sections over a large range of energies below, above and near the ionization threshold. An overview of the PECS method for three-body collisions and the computational advantages of its propagation and iterative coupling techniques will be presented along with results of: (1) near-threshold ionization of electron-hydrogen collisions and the Wannier threshold laws, (2) scattering cross section resonances below the ionization threshold, and (3) total and differential cross sections for electron collisions with excited targets and hydrogenic ions from low through to high energies. Recently, the PECS method has been extended to solve four-body collisions using time-independent methods in coordinate space and has initially been applied to the s-wave model for electron-helium collisions. A description of the extensions made to the PECS method to facilitate these significantly more computationally demanding calculations will be given, and results will be presented for elastic, single-excitation, double-excitation, single-ionization and double-ionization collisions.

Quarter-flux Hofstadter lattice in a qubit-compatible microwave cavity array

NASA Astrophysics Data System (ADS)

Owens, Clai; LaChapelle, Aman; Saxberg, Brendan; Anderson, Brandon M.; Ma, Ruichao; Simon, Jonathan; Schuster, David I.

2018-01-01

Topological and strongly correlated materials are exciting frontiers in condensed-matter physics, married prominently in studies of the fractional quantum Hall effect [H. L. Stormer et al., Rev. Mod. Phys. 71, S298 (1999), 10.1103/RevModPhys.71.S298], There is an active effort to develop synthetic materials where the microscopic dynamics and ordering arising from the interplay of topology and interaction may be directly explored. In this work, we demonstrate an architecture for exploration of topological matter constructed from tunnel-coupled, time-reversal-broken microwave cavities that are both low loss and compatible with Josephson-junction-mediated interactions [A. Wallraff et al., Nature (London) 431, 162 (2004), 10.1038/nature02851]. Following our proposed protocol [B. M. Anderson et al., Phys. Rev. X 6, 041043 (2016), 10.1103/PhysRevX.6.041043], we implement a square lattice Hofstadter model at a quarter flux per plaquette (α =1 /4 ), with time-reversal symmetry broken through the chiral Wannier orbital of resonators coupled to yttrium-iron-garnet spheres. We demonstrate site-resolved spectroscopy of the lattice, time-resolved dynamics of its edge channels, and a direct measurement of the dispersion of the edge channels. Finally, we demonstrate the flexibility of the approach by erecting a tunnel barrier and investigating dynamics across it. With the introduction of Josephson junctions to mediate interactions between photons, this platform is poised to explore strongly correlated topological quantum science in a synthetic system.

Indium selenide monolayer: strain-enhanced optoelectronic response and dielectric environment-tunable 2D exciton features

NASA Astrophysics Data System (ADS)

Ben Amara, Imen; Hichri, Aida; Jaziri, Sihem

2017-12-01

Electronic and optical performances of the β-InSe monolayer (ML) are considerably boosted by tuning the corresponding band energies through lattice in-plane compressive strain engineering. First principles calculations show an indirect-direct gap transition with a large bandgap size. The crossover is due to different responses of the near-gap state energies with respect to strain. This is explained by the variation of In-Se bond length, the bond nature of near-band-edge electronic orbital and of the momentum angular contribution versus in-plane compressive strain. The effective masses of charge carriers are also found to be highly modulated and significantly light at the indirect-direct-gap transition. The tuned optical response of the resulting direct-gap ML β-InSe is evaluated versus applied energy to infer the allowed optical transitions, dielectric constants, semiconductor-metal behavior and refractive index. The environmental dielectric engineering of exciton behavior of the resulting direct-gap ML β-InSe is handled within the effective mass Wannier-Mott model and is expected to be important. Our results highlight the increase of binding energy and red-shifted exciton energy with decreasing screening substrates, resulting in a stable exciton at room temperature. The intensity and energy of the ground-state exciton emission are expected to be strongly influenced under substrate screening effect. According to our findings, the direct-gap ML β-InSe assures tremendous 2D optoelectronic and nanoelectronic merits that could overcome several limitations of unstrained ML β-InSe.

Electron attachment and positive ion chemistry of monohydrogenated fluorocarbon radicals

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

Wiens, Justin P.; Shuman, Nicholas S.; Miller, Thomas M.

Rate coefficients and product branching fractions for electron attachment and for reaction with Ar{sup +} are measured over the temperature range 300–585 K for three monohydrogenated fluorocarbon (HFC) radicals (CF{sub 3}CHF, CHF{sub 2}CF{sub 2}, and CF{sub 3}CHFCF{sub 2}), as well as their five closed-shell precursors (1-HC{sub 2}F{sub 4}I, 2-HC{sub 2}F{sub 4}I, 2-HC{sub 2}F{sub 4}Br, 1-HC{sub 3}F{sub 6}I, 2-HC{sub 3}F{sub 6}Br). Attachment to the HFC radicals is always fairly inefficient (between 0.1% and 10% of the Vogt–Wannier capture rate), but generally faster than attachment to analogous perfluorinated carbon radicals. The primary products in all cases are HF-loss to yield C{sub n}F{submore » m−1}{sup −} anions, with only a minor branching to F{sup −} product. In all cases the temperature dependences are weak. Attachment to the precursor halocarbons is near the capture rate with a slight negative temperature dependence in all cases except for 2-HC{sub 2}F{sub 4}Br, which is ∼10% efficient at 300 K and becomes more efficient, approaching the capture rate at higher temperatures. All attachment kinetics are successfully reproduced using a kinetic modeling approach. Reaction of the HFC radicals with Ar{sup +} proceeds at or near the calculated collisional rate coefficient in all cases, yielding a wide variety of product ions.« less

Bumping into the Butterfly, When I Was But a Bud

NASA Astrophysics Data System (ADS)

Hofstadter, Douglas

I will recount the main events that led me to discover the so-called ''Hofstadter butterfly'' when I was a physics student, over 40 years ago. A key moment in the tale was when, after years of futile struggle, I finally abandoned particle physics, and chose, with much trepidation, to try solid-state physics instead, a field of which I knew nothing at all. I was instinctively drawn to a long-standing classic unsolved problem in the field - What is the nature of the energy spectrum of Bloch electrons in a magnetic field? - when Professor Gregory Wannier told me that it involved a weird distinction between ''rational'' and ''irrational'' magnetic fields, which neither he nor anyone else understood. This mystery allured me, as I was sure that the rational/irrational distinction cannot possibly play a role in physical phenomena. I tried manipulating equations for a long time but was unable to make any headway, and so, as a last resort, I wound up using brute-force calculation instead. I programmed a small desktop computer to give me numbers that I then plotted by hand on paper, and one fine day, to my shock, my eyes suddenly recognized a remarkable type of pattern that I had discovered twelve years earlier, when I was an undergraduate math major exploring number theory. All at once, I realized that the theoretical energy spectrum I'd plotted by hand consisted of infinitely many copies of itself, nested infinitely deeply, and it looked a little like a butterfly, whence its name. This unanticipated discovery eventually led to many new insights into the behavior of quantum systems featuring two competing periodicities. I will briefly describe some of the consequences I found back then of the infinitely nested spectrum, and in particular how the baffling rational/irrational distinction melted away, once the butterfly's nature had been deeply understood.

Classical theory of atomic collisions - The first hundred years

NASA Astrophysics Data System (ADS)

Grujić, Petar V.

2012-05-01

Classical calculations of the atomic processes started in 1911 with famous Rutherford's evaluation of the differential cross section for α particles scattered on foil atoms [1]. The success of these calculations was soon overshadowed by the rise of Quantum Mechanics in 1925 and its triumphal success in describing processes at the atomic and subatomic levels. It was generally recognized that the classical approach should be inadequate and it was neglected until 1953, when the famous paper by Gregory Wannier appeared, in which the threshold law for the single ionization cross section behaviour by electron impact was derived. All later calculations and experimental studies confirmed the law derived by purely classical theory. The next step was taken by Ian Percival and collaborators in 60s, who developed a general classical three-body computer code, which was used by many researchers in evaluating various atomic processes like ionization, excitation, detachment, dissociation, etc. Another approach was pursued by Michal Gryzinski from Warsaw, who started a far reaching programme for treating atomic particles and processes as purely classical objects [2]. Though often criticized for overestimating the domain of the classical theory, results of his group were able to match many experimental data. Belgrade group was pursuing the classical approach using both analytical and numerical calculations, studying a number of atomic collisions, in particular near-threshold processes. Riga group, lead by Modris Gailitis [3], contributed considerably to the field, as it was done by Valentin Ostrovsky and coworkers from Sanct Petersbourg, who developed powerful analytical methods within purely classical mechanics [4]. We shall make an overview of these approaches and show some of the remarkable results, which were subsequently confirmed by semiclassical and quantum mechanical calculations, as well as by the experimental evidence. Finally we discuss the theoretical and epistemological background of the classical calculations and explain why these turned out so successful, despite the essentially quantum nature of the atomic and subatomic systems.

EDITORIAL: Focus on Molecular Electronics FOCUS ON MOLECULAR ELECTRONICS

NASA Astrophysics Data System (ADS)

Scheer, Elke; Reineker, Peter

2008-06-01

The notion 'molecular electronics' has been used more frequently since the 1970s and summarizes a series of physical phenomena and ideas for their application in connection with organic molecules, oligomers, polymers, organic aggregates and solids. The properties studied in this field were connected to optical and electrical phenomena, such as optical absorption, fluorescence, nonlinear optics, energy transport, charge transfer, electrical conductance, and electron and nuclear spin-resonance. The final goal was and is to build devices which can compete or surpass some aspects of inorganic semiconductor devices. For example, on the basis of organic molecules there exist rectifiers, transistors, molecular wires, organic light emitting diodes, elements for photovoltaics, and displays. With respect to applications, one aspect of the organic materials is their broad variability and the lower effort and costs for their processability. The step from microstructures to the investigation of nanostructures is a big challenge also in this field and has lead to what nowadays is called molecular electronics in its narrow sense. In this field the subjects of the studies are often single molecules, e.g. single molecule optical spectroscopy, electrical conductance, i.e. charge transport through a single molecule, the influence of vibrational degrees of freedom, etc. A challenge here is to provide the techniques for addressing in a reproducible way the molecular scale. In another approach small molecular ensembles are studied in order to avoid artefacts from particular contact situations. The recent development of the field is presented in [1-8]. In this Focus Issue we present new results in the field of 'molecular electronics', both in its broad and specialized sense. One of the basic questions is the distribution of the energy levels responsible for optical absorption on the one hand and for the transport of charge on the other. A still unanswered question is whether the Wannier exciton model applies in which the excitation is distributed over several molecules or whether a good description is given by the Frenkel exciton model with the electron and the whole being localized at the same molecular unit. In organic semiconductors the charge transport usually occurs on the basis of holes because of the presence of many defects giving rise to a localization of the electrons. It is therefore a challenge to produce materials with both positive and negative mobile charge carriers. In the 1990s V M Agranovich introduced the idea of hybrid excitons, i.e. of nanostructured materials consisting of both organic and inorganic semiconductors. At the interface between the organic and inorganic parts new excitons can appear, being a superposition of both Frenkel and Wannier excitons and having both the high oscillator strength of the Frenkel and the large optical nonlinearity of the Wannier exciton. The problem is to find optimum combinations of the organic and inorganic parts to enable the hybrid structure concept to work. Micro-cavities also play an important role in the investigation of organic materials resulting in a new state (polariton) as the superposition of a photon and an exciton because of the large exciton-photon interaction. A similar excitation arises because of the interaction between plasmons and photons. A special geometrical shape of a nano-cavity increases the interaction between the electromagnetic radiation and a dipole sitting in the cavity. The interaction between vibronic degrees of freedom and electronic excitations plays an important role for various phenomena such as nonlinear processes, the question of coherence, information on the shape of a potential hypersurface, etc. With the help of femtosecond laser pulses, detailed information on such vibrations can be obtained. Also of great importance is the investigation of the energy transfer in artificial light-harvesting systems, e.g. in dendrimers. Finally the combination of experimental and theoretical investigations allows for a comparison of the spectra of two molecules with the same backbone (tetracene and rubrene). The transport of charge through a molecule occurs possibly in a stationary, but at any rate in a non-equilibrium situation. The study of dissipation in such situations requires special approaches, both in theory and in experiments. One key issue is the understanding of the role of the microscopic phenomena such as the excitation of vibrational modes and their macroscopic outcome, i.e. the dissipation. This topic is addressed in several contributions both theoretically and experimentally. From the theoretical side, for the investigation of the heat production during the electron transfer, non-equilibrium Green's functions have been utilized. In another contribution a combination of the non-equilibrium Green's function technique together with the density functional method has been developed for the calculation of the elastic and inelastic electronic transport. To calculate the transport of indistinguishable particles a path integral Monte Carlo approach has been put forward. In single-molecule transistors the gate-voltage dependence on the Kondo temperature and an accompanying strong Coulomb blockade can be explained by taking into account a strong electron-vibron interaction including anharmonicities of the molecular potential surface. The transport of charges is heavily influenced by disorder. The case of static disorder is investigated for linear chains, carbon nanotubes and graphene ribbons. Finally it is shown that the charge transport through a single energy level coupled to a localized vibrational mode and two leads shows hysteretic effects which could possibly be used in a memory device. For applications the control of the current through a molecular junction is considered theoretically. Two possible mechanisms are discussed: the control via coherent destruction using predefined ultrafast laser pulses and the formation of laser pulses using optimal control theory. A group of contributions is dedicated to the study of electronic transport through molecules using various techniques ranging from scanning-tunnelling methods via controllable break-junctions to printing techniques and molecular networks. The molecules under study can be classified into two main groups. On the one hand the functionalization of aromatic or alkane molecules with thiols is used for establishing chemical binding to metal electrodes; in the other set of experiments fullerenes are used as model systems for studying the influence of orientation and heat dissipation. Molecular conducting networks are important under various aspects. Such networks are formed by an array of gold nanoparticles connected by conjugated molecular chains with one or two thiol ends and conduction investigations are performed under various conditions. A careful investigation of the experimental conditions is necessary when comparing conductance measurements using the break junction method. For example there are results demonstrating that several molecular junctions are formed in parallel between the electrodes. Other experiments use different materials for the junctions and measurements are performed at various temperatures. The transport of charge through an alkane-monolayer is investigated using micro-transfer printing to establish contacts without shorts. It is shown that both tunnelling between the electrodes and transport through the states of the molecules contribute to the conductance. C60 plays a role in various fields of molecular electronics. One aspect is the conductance through the molecule as a function of the orientation of the molecule on the surface. It is found that there is a strong orientation dependence of the transport on Au(111) surfaces and that it is almost independent on a Cu(100) surface. A further important phenomenon is the heating and cooling of C60 during charge transport depending on the surface of C60 adsorption. The differences are ascribed to the amount of charge transfer into C60 upon adsorption on different surfaces. In summary, in the field of molecular electronics new materials and structures are developed and investigated, both with respect to a basic understanding of the materials and their compositions and with respect to possible applications in electronics. While in the field of molecular electronics on the microscale the techniques are well established, they still need to be refined in the field of nano-molecular electronics. Nevertheless, both subfields share some of the most challenging questions: e.g. the problems of charge and energy transport, of excitations and the formation of new quasi-particles. Another question is the role of vibrational degrees of freedom, where on the one hand one has to cope with the unavoidable effect of heat dissipation. On the other hand, vibrational excitations are intimately connected to the individual molecule under study and thus offer the possibility to be used in functional devices based on intrinsic molecular properties. This Focus Issue represents a snapshot of the state of the art of this emerging field in the first half of 2008. We expect that the fast development which the research has undergone in recent years will even speed up in the near future. References [1] Pope M and Sweenberg Ch E 1999 Electronic Processes in Organic Crystals and Polymers 2nd edn (Oxford: Oxford University Press) [2] Silinsh E A and Capek V 1994 Organic Molecular Crystals (New York: AIP Press) [3] Agranovich V M and La Rocca G C 2002 Organic Nanostructures: Science and Applications, Proc. Int. School of Physics 'Enrico Fermi', Course CXLIX (Amsterdam: IOS Press) [4] Schwoerer M and Wolf H C 2007 Organic Molecular Solids (Weinheim: Wiley-VCH) [5] Cuniberti G, Fagas G and Richter K (ed) 2005 Introducing Molecular Electronics, Lecture Notes in Physics (Berlin: Springer) [6] Reed M and Lee T 2003 Molecular Nanoelectronics (Stevenson Ranch, CA: American Scientific Publishers) [7] Petty M C 2007 Molecular Electronics, (Weinheim: Wiley-VCH) [8] 2006 Molecular Wires and Nanoscale Conductors Faraday Discuss. 131 1-420 Focus on Molecular Electronics Contents Model of mixed Frenkel and charge-transfer excitons in donor-acceptor molecular crystals: investigation of vibronic spectra I J Lalov, C Warns and P Reineker Suppressing the current through molecular wires: comparison of two mechanisms GuangQi Li, Michael Schreiber and Ulrich Kleinekathöfer Charge-memory effect in a polaron model: equation-of-motion method for Green functions Pino D'Amico, Dmitry A Ryndyk, Gianaurelio Cuniberti and Klaus Richter Determination of transport levels of organic semiconductors by UPS and IPS S Krause, M B Casu, A Schöll and E Umbach Electrical characterization of alkane monolayers using micro-transfer printing: tunneling and molecular transport C Kreuter, S Bächle, E Scheer and A Erbe Correlated charge transfer along molecular chains L Mühlbacher and J Ankerhold Non-equilibrium Green's functions in density functional tight binding: method and applications A Pecchia, G Penazzi, L Salvucci and A Di Carlo Asymmetric Coulomb blockade and Kondo temperature of single-molecule transistors Florian Elste and Felix von Oppen Electron-phonon scattering in molecular electronics: from inelastic electron tunnelling spectroscopy to heating effects Alessio Gagliardi, Giuseppe Romano, Alessandro Pecchia, Aldo Di Carlo, Thomas Frauenheim and Thomas A Niehaus Interlinking Au nanoparticles in 2D arrays via conjugated dithiolated molecules Jianhui Liao, Markus A Mangold, Sergio Grunder, Marcel Mayor, Christian Schönenberger and Michel Calame Conductance values of alkanedithiol molecular junctions M Teresa González, Jan Brunner, Roman Huber, Songmei Wu, Christian Schönenberger and Michel Calame Particularities of surface plasmon-exciton strong coupling with large Rabi splitting C Symonds, C Bonnand, J C Plenet, A Bréhier, R Parashkov, J S Lauret, E Deleporte and J Bellessa Excitonic and vibrational nonlinear processes in a polydiacetylene studied by a few-cycle pulse laser T Kobayashi, I Iwakura and A Yabushita Correlations of instantaneous transition energy and intensity of absorption peaks during molecular vibration: toward potential hyper-surface Takayoshi Kobayashi and Zhuan Wang Diffusion and localization in carbon nanotubes and graphene nanoribbons Norbert Nemec, Klaus Richter and Gianaurelio Cuniberti Molecular electronics in junctions with energy disorder Franz J Kaiser, Peter Hänggi and Sigmund Kohler Spatially resolved conductance of oriented C60 G Schull, N Néel, M Becker, J Kröger and R Berndt A design for an optical-nanocavity optimized for use with surface-bound light-emitting materials A M Adawi and D G Lidzey Electronic coupling of optical excitations in organic/inorganic semiconductor hybrid structures S Blumstengel, S Sadofev and F Henneberger The relation between the symmetry of vibrational modes and the potential curve displacement associated with electronic transition studied by using real-time vibrational spectroscopy Takayoshi Kobayashi, Zhuan Wang and Izumi Iwakura Lithographic mechanical break junctions for single-molecule measurements in vacuum: possibilities and limitations Christian A Martin, Dapeng Ding, Herre S J van der Zant and Jan M van Ruitenbeek Strong exciton-photon coupling at room temperature in microcavities containing two-dimensional layered perovskite compounds G Lanty, A Bréhier, R Parashkov, J S Lauret and E Deleporte Bipolar transport in organic field-effect transistors: organic semiconductor blends versus contact modification Andreas Opitz, Michael Kraus, Markus Bronner, Julia Wagner and Wolfgang Brütting Resonant heating and substrate-mediated cooling of a single C60 molecule in a tunnel junction Gunnar Schulze, Katharina J Franke and Jose Ignacio Pascual

A dissipative particle dynamics method for arbitrarily complex geometries

NASA Astrophysics Data System (ADS)

Li, Zhen; Bian, Xin; Tang, Yu-Hang; Karniadakis, George Em

2018-02-01

Dissipative particle dynamics (DPD) is an effective Lagrangian method for modeling complex fluids in the mesoscale regime but so far it has been limited to relatively simple geometries. Here, we formulate a local detection method for DPD involving arbitrarily shaped geometric three-dimensional domains. By introducing an indicator variable of boundary volume fraction (BVF) for each fluid particle, the boundary of arbitrary-shape objects is detected on-the-fly for the moving fluid particles using only the local particle configuration. Therefore, this approach eliminates the need of an analytical description of the boundary and geometry of objects in DPD simulations and makes it possible to load the geometry of a system directly from experimental images or computer-aided designs/drawings. More specifically, the BVF of a fluid particle is defined by the weighted summation over its neighboring particles within a cutoff distance. Wall penetration is inferred from the value of the BVF and prevented by a predictor-corrector algorithm. The no-slip boundary condition is achieved by employing effective dissipative coefficients for liquid-solid interactions. Quantitative evaluations of the new method are performed for the plane Poiseuille flow, the plane Couette flow and the Wannier flow in a cylindrical domain and compared with their corresponding analytical solutions and (high-order) spectral element solution of the Navier-Stokes equations. We verify that the proposed method yields correct no-slip boundary conditions for velocity and generates negligible fluctuations of density and temperature in the vicinity of the wall surface. Moreover, we construct a very complex 3D geometry - the "Brown Pacman" microfluidic device - to explicitly demonstrate how to construct a DPD system with complex geometry directly from loading a graphical image. Subsequently, we simulate the flow of a surfactant solution through this complex microfluidic device using the new method. Its effectiveness is demonstrated by examining the rich dynamics of surfactant micelles, which are flowing around multiple small cylinders and stenotic regions in the microfluidic device without wall penetration. In addition to stationary arbitrary-shape objects, the new method is particularly useful for problems involving moving and deformable boundaries, because it only uses local information of neighboring particles and satisfies the desired boundary conditions on-the-fly.

Advances in the indirect, descriptive, and experimental approaches to the functional analysis of problem behavior.

PubMed

Wightman, Jade; Julio, Flávia; Virués-Ortega, Javier

2014-05-01

Experimental functional analysis is an assessment methodology to identify the environmental factors that maintain problem behavior in individuals with developmental disabilities and in other populations. Functional analysis provides the basis for the development of reinforcement-based approaches to treatment. This article reviews the procedures, validity, and clinical implementation of the methodological variations of functional analysis and function-based interventions. We present six variations of functional analysis methodology in addition to the typical functional analysis: brief functional analysis, single-function tests, latency-based functional analysis, functional analysis of precursors, and trial-based functional analysis. We also present the three general categories of function-based interventions: extinction, antecedent manipulation, and differential reinforcement. Functional analysis methodology is a valid and efficient approach to the assessment of problem behavior and the selection of treatment strategies.

Evaluating the Accuracy of Results for Teacher Implemented Trial-Based Functional Analyses.

PubMed

Rispoli, Mandy; Ninci, Jennifer; Burke, Mack D; Zaini, Samar; Hatton, Heather; Sanchez, Lisa

2015-09-01

Trial-based functional analysis (TBFA) allows for the systematic and experimental assessment of challenging behavior in applied settings. The purposes of this study were to evaluate a professional development package focused on training three Head Start teachers to conduct TBFAs with fidelity during ongoing classroom routines. To assess the accuracy of the TBFA results, the effects of a function-based intervention derived from the TBFA were compared with the effects of a non-function-based intervention. Data were collected on child challenging behavior and appropriate communication. An A-B-A-C-D design was utilized in which A represented baseline, and B and C consisted of either function-based or non-function-based interventions counterbalanced across participants, and D represented teacher implementation of the most effective intervention. Results showed that the function-based intervention produced greater decreases in challenging behavior and greater increases in appropriate communication than the non-function-based intervention for all three children. © The Author(s) 2015.

76 FR 81518 - Notice of Issuance of Final Determination Concerning Laser-Based Multi-Function Office Machines

Federal Register 2010, 2011, 2012, 2013, 2014

2011-12-28

... Determination Concerning Laser-Based Multi-Function Office Machines AGENCY: U.S. Customs and Border Protection... country of origin of laser-based multi-function office machines. Based upon the facts presented, CBP has... essential character of the laser-based multi-function office machine, and it is at their assembly and...

Studies on combined model based on functional objectives of large scale complex engineering

NASA Astrophysics Data System (ADS)

Yuting, Wang; Jingchun, Feng; Jiabao, Sun

2018-03-01

As various functions were included in large scale complex engineering, and each function would be conducted with completion of one or more projects, combined projects affecting their functions should be located. Based on the types of project portfolio, the relationship of projects and their functional objectives were analyzed. On that premise, portfolio projects-technics based on their functional objectives were introduced, then we studied and raised the principles of portfolio projects-technics based on the functional objectives of projects. In addition, The processes of combined projects were also constructed. With the help of portfolio projects-technics based on the functional objectives of projects, our research findings laid a good foundation for management of large scale complex engineering portfolio management.

Using Trial-Based Functional Analysis to Design Effective Interventions for Students Diagnosed with Autism Spectrum Disorder

ERIC Educational Resources Information Center

Larkin, Wallace; Hawkins, Renee O.; Collins, Tai

2016-01-01

Functional behavior assessments and function-based interventions are effective methods for addressing the challenging behaviors of children; however, traditional functional analysis has limitations that impact usability in applied settings. Trial-based functional analysis addresses concerns relating to the length of time, level of expertise…

Collision analysis of one kind of chaos-based hash function

NASA Astrophysics Data System (ADS)

Xiao, Di; Peng, Wenbing; Liao, Xiaofeng; Xiang, Tao

2010-02-01

In the last decade, various chaos-based hash functions have been proposed. Nevertheless, the corresponding analyses of them lag far behind. In this Letter, we firstly take a chaos-based hash function proposed very recently in Amin, Faragallah and Abd El-Latif (2009) [11] as a sample to analyze its computational collision problem, and then generalize the construction method of one kind of chaos-based hash function and summarize some attentions to avoid the collision problem. It is beneficial to the hash function design based on chaos in the future.

The Extent to Which Collaborative Teams of Educators Link the Results of Functional Assessment to Function-Based Interventions

ERIC Educational Resources Information Center

de Courcy-Bower, Laurie

2010-01-01

A promising approach to addressing challenging behavior in schools is to develop and implement "function-based interventions" (Dunlap et al., 2006; Hanley, Iwata, & McCord, 2003). Function-based interventions are individualized interventions in which five key outcomes of functional assessment (i.e., identification of challenging behavior,…

Effects of gross motor function and manual function levels on performance-based ADL motor skills of children with spastic cerebral palsy.

PubMed

Park, Myoung-Ok

2017-02-01

[Purpose] The purpose of this study was to determine effects of Gross Motor Function Classification System and Manual Ability Classification System levels on performance-based motor skills of children with spastic cerebral palsy. [Subjects and Methods] Twenty-three children with cerebral palsy were included. The Assessment of Motor and Process Skills was used to evaluate performance-based motor skills in daily life. Gross motor function was assessed using Gross Motor Function Classification Systems, and manual function was measured using the Manual Ability Classification System. [Results] Motor skills in daily activities were significantly different on Gross Motor Function Classification System level and Manual Ability Classification System level. According to the results of multiple regression analysis, children categorized as Gross Motor Function Classification System level III scored lower in terms of performance based motor skills than Gross Motor Function Classification System level I children. Also, when analyzed with respect to Manual Ability Classification System level, level II was lower than level I, and level III was lower than level II in terms of performance based motor skills. [Conclusion] The results of this study indicate that performance-based motor skills differ among children categorized based on Gross Motor Function Classification System and Manual Ability Classification System levels of cerebral palsy.

A network function-based definition of communities in complex networks.

PubMed

Chauhan, Sanjeev; Girvan, Michelle; Ott, Edward

2012-09-01

We consider an alternate definition of community structure that is functionally motivated. We define network community structure based on the function the network system is intended to perform. In particular, as a specific example of this approach, we consider communities whose function is enhanced by the ability to synchronize and/or by resilience to node failures. Previous work has shown that, in many cases, the largest eigenvalue of the network's adjacency matrix controls the onset of both synchronization and percolation processes. Thus, for networks whose functional performance is dependent on these processes, we propose a method that divides a given network into communities based on maximizing a function of the largest eigenvalues of the adjacency matrices of the resulting communities. We also explore the differences between the partitions obtained by our method and the modularity approach (which is based solely on consideration of network structure). We do this for several different classes of networks. We find that, in many cases, modularity-based partitions do almost as well as our function-based method in finding functional communities, even though modularity does not specifically incorporate consideration of function.

Analysis of temporal transcription expression profiles reveal links between protein function and developmental stages of Drosophila melanogaster.

PubMed

Wan, Cen; Lees, Jonathan G; Minneci, Federico; Orengo, Christine A; Jones, David T

2017-10-01

Accurate gene or protein function prediction is a key challenge in the post-genome era. Most current methods perform well on molecular function prediction, but struggle to provide useful annotations relating to biological process functions due to the limited power of sequence-based features in that functional domain. In this work, we systematically evaluate the predictive power of temporal transcription expression profiles for protein function prediction in Drosophila melanogaster. Our results show significantly better performance on predicting protein function when transcription expression profile-based features are integrated with sequence-derived features, compared with the sequence-derived features alone. We also observe that the combination of expression-based and sequence-based features leads to further improvement of accuracy on predicting all three domains of gene function. Based on the optimal feature combinations, we then propose a novel multi-classifier-based function prediction method for Drosophila melanogaster proteins, FFPred-fly+. Interpreting our machine learning models also allows us to identify some of the underlying links between biological processes and developmental stages of Drosophila melanogaster.

Network-based function prediction and interactomics: the case for metabolic enzymes.

PubMed

Janga, S C; Díaz-Mejía, J Javier; Moreno-Hagelsieb, G

2011-01-01

As sequencing technologies increase in power, determining the functions of unknown proteins encoded by the DNA sequences so produced becomes a major challenge. Functional annotation is commonly done on the basis of amino-acid sequence similarity alone. Long after sequence similarity becomes undetectable by pair-wise comparison, profile-based identification of homologs can often succeed due to the conservation of position-specific patterns, important for a protein's three dimensional folding and function. Nevertheless, prediction of protein function from homology-driven approaches is not without problems. Homologous proteins might evolve different functions and the power of homology detection has already started to reach its maximum. Computational methods for inferring protein function, which exploit the context of a protein in cellular networks, have come to be built on top of homology-based approaches. These network-based functional inference techniques provide both a first hand hint into a proteins' functional role and offer complementary insights to traditional methods for understanding the function of uncharacterized proteins. Most recent network-based approaches aim to integrate diverse kinds of functional interactions to boost both coverage and confidence level. These techniques not only promise to solve the moonlighting aspect of proteins by annotating proteins with multiple functions, but also increase our understanding on the interplay between different functional classes in a cell. In this article we review the state of the art in network-based function prediction and describe some of the underlying difficulties and successes. Given the volume of high-throughput data that is being reported the time is ripe to employ these network-based approaches, which can be used to unravel the functions of the uncharacterized proteins accumulating in the genomic databases. © 2010 Elsevier Inc. All rights reserved.

The Effect of the Extinction Procedure in Function-Based Intervention

ERIC Educational Resources Information Center

Janney, Donna M.; Umbreit, John; Ferro, Jolenea B.; Liaupsin, Carl J.; Lane, Kathleen L.

2013-01-01

In this study, we examined the contribution of the extinction procedure in function-based interventions implemented in the general education classrooms of three at-risk elementary-aged students. Function-based interventions included antecedent adjustments, reinforcement procedures, and function-matched extinction procedures. Using a combined ABC…

Study on Capturing Functional Requirements of the New Product Based on Evolution

NASA Astrophysics Data System (ADS)

Liu, Fang; Song, Liya; Bai, Zhonghang; Zhang, Peng

In order to exist in an increasingly competitive global marketplace, it is important for corporations to forecast the evolutionary direction of new products rapidly and effectively. Most products in the world are developed based on the design of existing products. In the product design, capturing functional requirements is a key step. Function is continuously evolving, which is driven by the evolution of needs and technologies. So the functional requirements of new product can be forecasted based on the functions of existing product. Eight laws of function evolution are put forward in this paper. The process model of capturing the functional requirements of new product based on function evolution is proposed. An example illustrates the design process.

Directional output distance functions: endogenous directions based on exogenous normalization constraints

USDA-ARS?s Scientific Manuscript database

In this paper we develop a model for computing directional output distance functions with endogenously determined direction vectors. We show how this model is related to the slacks-based directional distance function introduced by Fare and Grosskopf and show how to use the slacks-based function to e...

Teacher-Conducted Trial-Based Functional Analyses as the Basis for Intervention

ERIC Educational Resources Information Center

Bloom, Sarah E.; Lambert, Joseph M.; Dayton, Elizabeth; Samaha, Andrew L.

2013-01-01

Previous studies have focused on whether a trial-based functional analysis (FA) yields the same outcomes as more traditional FAs, and whether interventions based on trial-based FAs can reduce socially maintained problem behavior. We included a full range of behavior functions and taught 3 teachers to conduct a trial-based FA with 3 boys with…

Executive Function Subcomponents and their Relations to Everyday Functioning in Healthy Older Adults

PubMed Central

McAlister, Courtney; Schmitter-Edgecombe, Maureen

2016-01-01

Everyday functioning and its executive functioning cognitive correlates (i.e., switching, inhibition, and updating) were investigated in healthy older adults (HOAs) using multiple methods of functional status. In addition to whether computerized experimental tasks would better dissociate these subcomponents than neuropsychological measures of executive functioning, we were also interested in the contributions of both experimental and neuropsychological measures of executive function subcomponents to functional abilities. Seventy HOAs (45 young-old and 25 old-old) and 70 younger adults completed executive function and neuropsychological tests. In addition to self- and informant questionnaires of functional abilities, HOAs completed two performance-based measures. An aging effect was found on all executive function measures. Old-old older adults and their informants did not report more functional difficulties but demonstrated more difficulties on performance-based measures relative to young-old participants. For the HOAs, after controlling for age and education, the neuropsychological measures of executive functioning, but not experimental measures, explained a significant amount of variance in the informant-report and both performance-based measures. Updating measures differentially predicted performance-based measures, while switching was important for questionnaire and performance-based measures. The contribution of executive functioning to functional status when measured with experimental measures specifically designed to isolate the executive subcomponent was not as strong as hypothesized. Further research examining the value of isolating executive function subcomponents in neuropsychological assessment and the prediction of functional abilities in older adults is warranted. PMID:27206842

Executive function subcomponents and their relations to everyday functioning in healthy older adults.

PubMed

McAlister, Courtney; Schmitter-Edgecombe, Maureen

2016-10-01

Everyday functioning and its executive functioning cognitive correlates (i.e., switching, inhibition, and updating) were investigated in healthy older adults (HOAs) using multiple methods of functional status. In addition to whether computerized experimental tasks would better dissociate these subcomponents than neuropsychological measures of executive functioning, we were also interested in the contributions of both experimental and neuropsychological measures of executive function subcomponents to functional abilities. Seventy HOAs (45 young-old and 25 old-old) and 70 younger adults completed executive function and neuropsychological tests. In addition to self- and informant questionnaires of functional abilities, HOAs completed two performance-based measures. An aging effect was found on all executive function measures. Old-old older adults and their informants did not report more functional difficulties but demonstrated more difficulties on performance-based measures than did young-old participants. For the HOAs, after controlling for age and education, the neuropsychological measures of executive functioning, but not experimental measures, explained a significant amount of variance in the informant-report and both performance-based measures. Updating measures differentially predicted performance-based measures, while switching was important for questionnaire and performance-based measures. The contribution of executive functioning to functional status when measured with experimental measures specifically designed to isolate the executive subcomponent was not as strong as hypothesized. Further research examining the value of isolating executive function subcomponents in neuropsychological assessment and the prediction of functional abilities in older adults is warranted.

Transitioning Client Based NALCOMIS to a Multi Function Web Based Application

DTIC Science & Technology

2016-09-23

NAVAL POSTGRADUATE SCHOOL MONTEREY, CALIFORNIA THESIS TRANSITIONING CLIENT- BASED NALCOMIS TO A MULTI-FUNCTION WEB- BASED APPLICATION by Aaron P...TITLE AND SUBTITLE TRANSITIONING CLIENT- BASED NALCOMIS TO A MULTI-FUNCTION WEB- BASED APPLICATION 5. FUNDING NUMBERS 6. AUTHOR(S) Aaron P. Schnetzler 7...NALCOMIS. NALCOMIS has two configurations that are used by organizational and intermediate level maintenance activi- ties, Optimized Organizational

An Evaluation of the Relative Effectiveness of Function-Based Consequent and Antecedent Interventions in a Preschool Setting

ERIC Educational Resources Information Center

von Schulz, Jonna H.; Dufrene, Brad A.; LaBrot, Zachary C.; Tingstrom, Daniel H.; Olmi, D. Joe; Radley, Keith; Mitchell, Rachel; Maldonado, Aimee

2018-01-01

Although there is substantial functional behavioral assessment (FBA) literature suggesting that function-based interventions are effective for improving problem behavior, only a limited number of studies have examined the effectiveness of function-based antecedent versus consequent interventions. Additionally, although there has been a recent…

Fabrication of functional PLGA-based electrospun scaffolds and their applications in biomedical engineering.

PubMed

Zhao, Wen; Li, Jiaojiao; Jin, Kaixiang; Liu, Wenlong; Qiu, Xuefeng; Li, Chenrui

2016-02-01

Electrospun PLGA-based scaffolds have been applied extensively in biomedical engineering, such as tissue engineering and drug delivery system. Due to lack of the recognition sites on cells, hydropholicity and single-function, the applications of PLGA fibrous scaffolds are limited. In order to tackle these issues, many works have been done to obtain functional PLGA-based scaffolds, including surface modifications, the fabrication of PLGA-based composite scaffolds and drug-loaded scaffolds. The functional PLGA-based scaffolds have significantly improved cell adhesion, attachment and proliferation. Moreover, the current study has summarized the applications of functional PLGA-based scaffolds in wound dressing, vascular and bone tissue engineering area as well as drug delivery system. Copyright © 2015 Elsevier B.V. All rights reserved.

Dominance-based ranking functions for interval-valued intuitionistic fuzzy sets.

PubMed

Chen, Liang-Hsuan; Tu, Chien-Cheng

2014-08-01

The ranking of interval-valued intuitionistic fuzzy sets (IvIFSs) is difficult since they include the interval values of membership and nonmembership. This paper proposes ranking functions for IvIFSs based on the dominance concept. The proposed ranking functions consider the degree to which an IvIFS dominates and is not dominated by other IvIFSs. Based on the bivariate framework and the dominance concept, the functions incorporate not only the boundary values of membership and nonmembership, but also the relative relations among IvIFSs in comparisons. The dominance-based ranking functions include bipolar evaluations with a parameter that allows the decision-maker to reflect his actual attitude in allocating the various kinds of dominance. The relationship for two IvIFSs that satisfy the dual couple is defined based on four proposed ranking functions. Importantly, the proposed ranking functions can achieve a full ranking for all IvIFSs. Two examples are used to demonstrate the applicability and distinctiveness of the proposed ranking functions.

The relationship between nature-based tourism and autonomic nervous system function among older adults.

PubMed

Chang, Liang-Chih

2014-01-01

Nature-based tourism has recently become a topic of interest in health research. This study was aimed at examining relationships among nature-based tourism, stress, and the function of the autonomic nervous system (ANS). Three hundred and twenty-two older adults living in Taichung City, Taiwan, were selected as participants. Data were collected by a face-to-face survey that included measures of the frequency of participation in domestic and international nature-based tourism and the stress and ANS function of these participants. The data were analyzed using a path analysis. The results demonstrated that the frequency of participation in domestic nature-based tourism directly contributed to ANS function and that it also indirectly contributed to ANS function through stress reduction. Domestic nature-based tourism can directly and indirectly contribute to ANS function among older adults. Increasing the frequency of participation in domestic nature-based tourism should be considered a critical element of health programs for older adults. © 2014 International Society of Travel Medicine.

A Comparison of Functional Models for Use in the Function-Failure Design Method

NASA Technical Reports Server (NTRS)

Stock, Michael E.; Stone, Robert B.; Tumer, Irem Y.

2006-01-01

When failure analysis and prevention, guided by historical design knowledge, are coupled with product design at its conception, shorter design cycles are possible. By decreasing the design time of a product in this manner, design costs are reduced and the product will better suit the customer s needs. Prior work indicates that similar failure modes occur with products (or components) with similar functionality. To capitalize on this finding, a knowledge base of historical failure information linked to functionality is assembled for use by designers. One possible use for this knowledge base is within the Elemental Function-Failure Design Method (EFDM). This design methodology and failure analysis tool begins at conceptual design and keeps the designer cognizant of failures that are likely to occur based on the product s functionality. The EFDM offers potential improvement over current failure analysis methods, such as FMEA, FMECA, and Fault Tree Analysis, because it can be implemented hand in hand with other conceptual design steps and carried throughout a product s design cycle. These other failure analysis methods can only truly be effective after a physical design has been completed. The EFDM however is only as good as the knowledge base that it draws from, and therefore it is of utmost importance to develop a knowledge base that will be suitable for use across a wide spectrum of products. One fundamental question that arises in using the EFDM is: At what level of detail should functional descriptions of components be encoded? This paper explores two approaches to populating a knowledge base with actual failure occurrence information from Bell 206 helicopters. Functional models expressed at various levels of detail are investigated to determine the necessary detail for an applicable knowledge base that can be used by designers in both new designs as well as redesigns. High level and more detailed functional descriptions are derived for each failed component based on NTSB accident reports. To best record this data, standardized functional and failure mode vocabularies are used. Two separate function-failure knowledge bases are then created aid compared. Results indicate that encoding failure data using more detailed functional models allows for a more robust knowledge base. Interestingly however, when applying the EFDM, high level descriptions continue to produce useful results when using the knowledge base generated from the detailed functional models.

Trial-Based Functional Analysis and Functional Communication Training in an Early Childhood Setting

ERIC Educational Resources Information Center

Lambert, Joseph M.; Bloom, Sarah E.; Irvin, Jennifer

2012-01-01

Problem behavior is common in early childhood special education classrooms. Functional communication training (FCT; Carr & Durand, 1985) may reduce problem behavior but requires identification of its function. The trial-based functional analysis (FA) is a method that can be used to identify problem behavior function in schools. We conducted…

Generalized neurofuzzy network modeling algorithms using Bézier-Bernstein polynomial functions and additive decomposition.

PubMed

Hong, X; Harris, C J

2000-01-01

This paper introduces a new neurofuzzy model construction algorithm for nonlinear dynamic systems based upon basis functions that are Bézier-Bernstein polynomial functions. This paper is generalized in that it copes with n-dimensional inputs by utilising an additive decomposition construction to overcome the curse of dimensionality associated with high n. This new construction algorithm also introduces univariate Bézier-Bernstein polynomial functions for the completeness of the generalized procedure. Like the B-spline expansion based neurofuzzy systems, Bézier-Bernstein polynomial function based neurofuzzy networks hold desirable properties such as nonnegativity of the basis functions, unity of support, and interpretability of basis function as fuzzy membership functions, moreover with the additional advantages of structural parsimony and Delaunay input space partition, essentially overcoming the curse of dimensionality associated with conventional fuzzy and RBF networks. This new modeling network is based on additive decomposition approach together with two separate basis function formation approaches for both univariate and bivariate Bézier-Bernstein polynomial functions used in model construction. The overall network weights are then learnt using conventional least squares methods. Numerical examples are included to demonstrate the effectiveness of this new data based modeling approach.

Spatial Assessment of Forest Ecosystem Functions and Services using Human Relating Factors for SDG

NASA Astrophysics Data System (ADS)

Song, C.; Lee, W. K.; Jeon, S. W.; Kim, T.; Lim, C. H.

2015-12-01

Application of ecosystem service concept in environmental related decision making could be numerical and objective standard for policy maker between preserving and developing perspective of environment. However, pursuing maximum benefit from natural capital through ecosystem services caused failure by losing ecosystem functions through its trade-offs. Therefore, difference between ecosystem functions and services were demonstrated and would apply human relating perspectives. Assessment results of ecosystem functions and services can be divided 3 parts. Tree growth per year set as the ecosystem function factor and indicated through so called pure function map. After that, relating functions can be driven such as water conservation, air pollutant purification, climate change regulation, and timber production. Overall process and amount are numerically quantified. These functional results can be transferred to ecosystem services by multiplying economic unit value, so function reflecting service maps can be generated. On the other hand, above services, to implement more reliable human demand, human reflecting service maps are also be developed. As the validation, quantified ecosystem functions are compared with former results through pixel based analysis. Three maps are compared, and through comparing difference between ecosystem function and services and inversed trends in function based and human based service are analysed. In this study, we could find differences in PF, FRS, and HRS in relation to based ecosystem conditions. This study suggests that the differences in PF, FRS, and HRS should be understood in the decision making process for sustainable management of ecosystem services. Although the analysis is based on in sort existing process separation, it is important to consider the possibility of different usage of ecosystem function assessment results and ecosystem service assessment results in SDG policy making. Furthermore, process based functional approach can suggest environmental information which is reflected the other kinds of perspective.

Evaluating the Use of Problem-Based Video Podcasts to Teach Mathematics in Higher Education

ERIC Educational Resources Information Center

Kay, Robin; Kletskin, Ilona

2012-01-01

Problem-based video podcasts provide short, web-based, audio-visual explanations of how to solve specific procedural problems in subject areas such as mathematics or science. A series of 59 problem-based video podcasts covering five key areas (operations with functions, solving equations, linear functions, exponential and logarithmic functions,…

Trial-Based Functional Analysis Informs Treatment for Vocal Scripting.

PubMed

Rispoli, Mandy; Brodhead, Matthew; Wolfe, Katie; Gregori, Emily

2018-05-01

Research on trial-based functional analysis has primarily focused on socially maintained challenging behaviors. However, procedural modifications may be necessary to clarify ambiguous assessment results. The purposes of this study were to evaluate the utility of iterative modifications to trial-based functional analysis on the identification of putative reinforcement and subsequent treatment for vocal scripting. For all participants, modifications to the trial-based functional analysis identified a primary function of automatic reinforcement. The structure of the trial-based format led to identification of social attention as an abolishing operation for vocal scripting. A noncontingent attention treatment was evaluated using withdrawal designs for each participant. This noncontingent attention treatment resulted in near zero levels of vocal scripting for all participants. Implications for research and practice are presented.

Hydrodynamics-based functional forms of activity metabolism: a case for the power-law polynomial function in animal swimming energetics.

PubMed

Papadopoulos, Anthony

2009-01-01

The first-degree power-law polynomial function is frequently used to describe activity metabolism for steady swimming animals. This function has been used in hydrodynamics-based metabolic studies to evaluate important parameters of energetic costs, such as the standard metabolic rate and the drag power indices. In theory, however, the power-law polynomial function of any degree greater than one can be used to describe activity metabolism for steady swimming animals. In fact, activity metabolism has been described by the conventional exponential function and the cubic polynomial function, although only the power-law polynomial function models drag power since it conforms to hydrodynamic laws. Consequently, the first-degree power-law polynomial function yields incorrect parameter values of energetic costs if activity metabolism is governed by the power-law polynomial function of any degree greater than one. This issue is important in bioenergetics because correct comparisons of energetic costs among different steady swimming animals cannot be made unless the degree of the power-law polynomial function derives from activity metabolism. In other words, a hydrodynamics-based functional form of activity metabolism is a power-law polynomial function of any degree greater than or equal to one. Therefore, the degree of the power-law polynomial function should be treated as a parameter, not as a constant. This new treatment not only conforms to hydrodynamic laws, but also ensures correct comparisons of energetic costs among different steady swimming animals. Furthermore, the exponential power-law function, which is a new hydrodynamics-based functional form of activity metabolism, is a special case of the power-law polynomial function. Hence, the link between the hydrodynamics of steady swimming and the exponential-based metabolic model is defined.

Carbon-Based Functional Materials Derived from Waste for Water Remediation and Energy Storage.

PubMed

Ma, Qinglang; Yu, Yifu; Sindoro, Melinda; Fane, Anthony G; Wang, Rong; Zhang, Hua

2017-04-01

Carbon-based functional materials hold the key for solving global challenges in the areas of water scarcity and the energy crisis. Although carbon nanotubes (CNTs) and graphene have shown promising results in various fields of application, their high preparation cost and low production yield still dramatically hinder their wide practical applications. Therefore, there is an urgent call for preparing carbon-based functional materials from low-cost, abundant, and sustainable sources. Recent innovative strategies have been developed to convert various waste materials into valuable carbon-based functional materials. These waste-derived carbon-based functional materials have shown great potential in many applications, especially as sorbents for water remediation and electrodes for energy storage. Here, the research progress in the preparation of waste-derived carbon-based functional materials is summarized, along with their applications in water remediation and energy storage; challenges and future research directions in this emerging research field are also discussed. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Developing Novel Protein-based Materials using Ultrabithorax: Production, Characterization, and Functionalization

NASA Astrophysics Data System (ADS)

Huang, Zhao

2011-12-01

Compared to 'conventional' materials made from metal, glass, or ceramics, protein-based materials have unique mechanical properties. Furthermore, the morphology, mechanical properties, and functionality of protein-based materials may be optimized via sequence engineering for use in a variety of applications, including textile materials, biosensors, and tissue engineering scaffolds. The development of recombinant DNA technology has enabled the production and engineering of protein-based materials ex vivo. However, harsh production conditions can compromise the mechanical properties of protein-based materials and diminish their ability to incorporate functional proteins. Developing a new generation of protein-based materials is crucial to (i) improve materials assembly conditions, (ii) create novel mechanical properties, and (iii) expand the capacity to carry functional protein/peptide sequences. This thesis describes development of novel protein-based materials using Ultrabithorax, a member of the Hox family of proteins that regulate developmental pathways in Drosophila melanogaster. The experiments presented (i) establish the conditions required for the assembly of Ubx-based materials, (ii) generate a wide range of Ubx morphologies, (iii) examine the mechanical properties of Ubx fibers, (iv) incorporate protein functions to Ubx-based materials via gene fusion, (v) pattern protein functions within the Ubx materials, and (vi) examine the biocompatibility of Ubx materials in vitro. Ubx-based materials assemble at mild conditions compatible with protein folding and activity, which enables Ubx chimeric materials to retain the function of appended proteins in spatial patterns determined by materials assembly. Ubx-based materials also display mechanical properties comparable to existing protein-based materials and demonstrate good biocompatibility with living cells in vitro. Taken together, this research demonstrates the unique features and future potential of novel Ubx-based materials.

Density functional theory for d- and f-electron materials and compounds

DOE PAGES

Mattson, Ann E.; Wills, John M.

2016-02-12

Here, the fundamental requirements for a computationally tractable Density Functional Theory-based method for relativistic f- and (nonrelativistic) d-electron materials and compounds are presented. The need for basing the Kohn–Sham equations on the Dirac equation is discussed. The full Dirac scheme needs exchange-correlation functionals in terms of four-currents, but ordinary functionals, using charge density and spin-magnetization, can be used in an approximate Dirac treatment. The construction of a functional that includes the additional confinement physics needed for these materials is illustrated using the subsystem-functional scheme. If future studies show that a full Dirac, four-current based, exchange-correlation functional is needed, the subsystemmore » functional scheme is one of the few schemes that can still be used for constructing functional approximations.« less

GeNemo: a search engine for web-based functional genomic data.

PubMed

Zhang, Yongqing; Cao, Xiaoyi; Zhong, Sheng

2016-07-08

A set of new data types emerged from functional genomic assays, including ChIP-seq, DNase-seq, FAIRE-seq and others. The results are typically stored as genome-wide intensities (WIG/bigWig files) or functional genomic regions (peak/BED files). These data types present new challenges to big data science. Here, we present GeNemo, a web-based search engine for functional genomic data. GeNemo searches user-input data against online functional genomic datasets, including the entire collection of ENCODE and mouse ENCODE datasets. Unlike text-based search engines, GeNemo's searches are based on pattern matching of functional genomic regions. This distinguishes GeNemo from text or DNA sequence searches. The user can input any complete or partial functional genomic dataset, for example, a binding intensity file (bigWig) or a peak file. GeNemo reports any genomic regions, ranging from hundred bases to hundred thousand bases, from any of the online ENCODE datasets that share similar functional (binding, modification, accessibility) patterns. This is enabled by a Markov Chain Monte Carlo-based maximization process, executed on up to 24 parallel computing threads. By clicking on a search result, the user can visually compare her/his data with the found datasets and navigate the identified genomic regions. GeNemo is available at www.genemo.org. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.

Building Local Infrastructure for Community Adoption of Science-Based Prevention: The Role of Coalition Functioning.

PubMed

Shapiro, Valerie B; Hawkins, J David; Oesterle, Sabrina

2015-11-01

The widespread adoption of science-based prevention requires local infrastructures for prevention service delivery. Communities That Care (CTC) is a tested prevention service delivery system that enables a local coalition of community stakeholders to use a science-based approach to prevention and improve the behavioral health of young people. This paper uses data from the Community Youth Development Study (CYDS), a community-randomized trial of CTC, to examine the extent to which better internal team functioning of CTC coalitions increases the community-wide adoption of science-based prevention within 12 communities, relative to 12 matched comparison communities. Specifically, this paper examines the potential of both a direct relationship between coalition functioning and the community-wide adoption of science-based prevention and a direct relationship between functioning and the coalition capacities that ultimately enable the adoption of science-based prevention. Findings indicate no evidence of a direct relationship between four dimensions of coalition functioning and the community-wide adoption of a science-based approach to prevention, but suggest a relationship between coalition functioning and coalition capacities (building new member skills and establishing external linkages with existing community organizations) that enable science-based prevention.

Functional outcomes in community-based adults with borderline personality disorder.

PubMed

Javaras, Kristin N; Zanarini, Mary C; Hudson, James I; Greenfield, Shelly F; Gunderson, John G

2017-06-01

Many individuals in clinical samples with borderline personality disorder (BPD) experience high levels of functional impairment. However, little is known about the levels of functional impairment experienced by individuals with BPD in the general community. To address this issue, we compared overall and domain-specific (educational/occupational; social; recreational) functioning in a sample of community-based individuals with BPD (n = 164); community-based individuals without BPD (n = 901); and clinically-ascertained individuals with BPD (n = 61). BPD diagnoses and functional outcomes were based on well-accepted, semi-structured interviews. Community-based individuals with BPD were significantly less likely to experience good overall functioning (steady, consistent employment and ≥1 good relationship) compared to community-based individuals without BPD (BPD: 47.4%; Non- BPD: 74.5%; risk difference -27.1%; p < 0.001), even when compared directly to their own non-BPD siblings (risk difference -35.5%; p < 0.001). Community-based individuals with BPD versus those without BPD did not differ significantly on most domain-specific outcomes, but the former group experienced poorer educational/occupational performance and lower quality relationships with parents, partners, and friends. However, community-based individuals with BPD were significantly more likely to experience good overall functioning than clinically-based individuals with BPD (risk difference -35.2%; p < 0.001), with the latter group more likely to experience reduced employment status, very poor quality relationships with partners, and social isolation. In conclusion, community-based individuals with BPD experienced marked functional impairment, especially in the social domain, but were less likely to experience the more extreme occupational and social impairments seen among patients with BPD. Copyright © 2017 Elsevier Ltd. All rights reserved.

Language disturbance and functioning in first episode psychosis.

PubMed

Roche, Eric; Segurado, Ricardo; Renwick, Laoise; McClenaghan, Aisling; Sexton, Sarah; Frawley, Timothy; Chan, Carol K; Bonar, Maurice; Clarke, Mary

2016-01-30

Language disturbance has a central role in the presentation of psychotic disorders however its relationship with functioning requires further clarification, particularly in first episode psychosis (FEP). Both language disturbance and functioning can be evaluated with clinician-rated and performance-based measures. We aimed to investigate the concurrent association between clinician-rated and performance-based measures of language disturbance and functioning in FEP. We assessed 108 individuals presenting to an Early Intervention in Psychosis Service in Ireland. Formal thought disorder (FTD) dimensions and bizarre idiosyncratic thinking (BIT) were rated with structured assessment tools. Functioning was evaluated with a performance-based instrument, a clinician-rated measure and indicators of real-world functioning. The disorganisation dimension of FTD was significantly associated with clinician-rated measures of occupational and social functioning (Beta=-0.19, P<0.05 and Beta=-0.31, P<0.01, respectively). BIT was significantly associated with the performance-based measure of functioning (Beta=-0.22, P<0.05). Language disturbance was of less value in predicting real-world measures of functioning. Clinician-rated and performance-based assessments of language disturbance are complementary and each has differential associations with functioning. Communication disorders should be considered as a potential target for intervention in FEP, although further evaluation of the longitudinal relationship between language disturbance and functioning should be undertaken. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

Longitudinal wave function control in single quantum dots with an applied magnetic field

PubMed Central

Cao, Shuo; Tang, Jing; Gao, Yunan; Sun, Yue; Qiu, Kangsheng; Zhao, Yanhui; He, Min; Shi, Jin-An; Gu, Lin; Williams, David A.; Sheng, Weidong; Jin, Kuijuan; Xu, Xiulai

2015-01-01

Controlling single-particle wave functions in single semiconductor quantum dots is in demand to implement solid-state quantum information processing and spintronics. Normally, particle wave functions can be tuned transversely by an perpendicular magnetic field. We report a longitudinal wave function control in single quantum dots with a magnetic field. For a pure InAs quantum dot with a shape of pyramid or truncated pyramid, the hole wave function always occupies the base because of the less confinement at base, which induces a permanent dipole oriented from base to apex. With applying magnetic field along the base-apex direction, the hole wave function shrinks in the base plane. Because of the linear changing of the confinement for hole wave function from base to apex, the center of effective mass moves up during shrinking process. Due to the uniform confine potential for electrons, the center of effective mass of electrons does not move much, which results in a permanent dipole moment change and an inverted electron-hole alignment along the magnetic field direction. Manipulating the wave function longitudinally not only provides an alternative way to control the charge distribution with magnetic field but also a new method to tune electron-hole interaction in single quantum dots. PMID:25624018

Longitudinal wave function control in single quantum dots with an applied magnetic field.

PubMed

Cao, Shuo; Tang, Jing; Gao, Yunan; Sun, Yue; Qiu, Kangsheng; Zhao, Yanhui; He, Min; Shi, Jin-An; Gu, Lin; Williams, David A; Sheng, Weidong; Jin, Kuijuan; Xu, Xiulai

2015-01-27

Controlling single-particle wave functions in single semiconductor quantum dots is in demand to implement solid-state quantum information processing and spintronics. Normally, particle wave functions can be tuned transversely by an perpendicular magnetic field. We report a longitudinal wave function control in single quantum dots with a magnetic field. For a pure InAs quantum dot with a shape of pyramid or truncated pyramid, the hole wave function always occupies the base because of the less confinement at base, which induces a permanent dipole oriented from base to apex. With applying magnetic field along the base-apex direction, the hole wave function shrinks in the base plane. Because of the linear changing of the confinement for hole wave function from base to apex, the center of effective mass moves up during shrinking process. Due to the uniform confine potential for electrons, the center of effective mass of electrons does not move much, which results in a permanent dipole moment change and an inverted electron-hole alignment along the magnetic field direction. Manipulating the wave function longitudinally not only provides an alternative way to control the charge distribution with magnetic field but also a new method to tune electron-hole interaction in single quantum dots.

Improving the measurement of semantic similarity by combining gene ontology and co-functional network: a random walk based approach.

PubMed

Peng, Jiajie; Zhang, Xuanshuo; Hui, Weiwei; Lu, Junya; Li, Qianqian; Liu, Shuhui; Shang, Xuequn

2018-03-19

Gene Ontology (GO) is one of the most popular bioinformatics resources. In the past decade, Gene Ontology-based gene semantic similarity has been effectively used to model gene-to-gene interactions in multiple research areas. However, most existing semantic similarity approaches rely only on GO annotations and structure, or incorporate only local interactions in the co-functional network. This may lead to inaccurate GO-based similarity resulting from the incomplete GO topology structure and gene annotations. We present NETSIM2, a new network-based method that allows researchers to measure GO-based gene functional similarities by considering the global structure of the co-functional network with a random walk with restart (RWR)-based method, and by selecting the significant term pairs to decrease the noise information. Based on the EC number (Enzyme Commission)-based groups of yeast and Arabidopsis, evaluation test shows that NETSIM2 can enhance the accuracy of Gene Ontology-based gene functional similarity. Using NETSIM2 as an example, we found that the accuracy of semantic similarities can be significantly improved after effectively incorporating the global gene-to-gene interactions in the co-functional network, especially on the species that gene annotations in GO are far from complete.

Classroom Application of a Trial-Based Functional Analysis

ERIC Educational Resources Information Center

Bloom, Sarah E.; Iwata, Brian A.; Fritz, Jennifer N.; Roscoe, Eileen M.; Carreau, Abbey B.

2011-01-01

We evaluated a trial-based approach to conducting functional analyses in classroom settings. Ten students referred for problem behavior were exposed to a series of assessment trials, which were interspersed among classroom activities throughout the day. Results of these trial-based functional analyses were compared to those of more traditional…

Realization of synaptic learning and memory functions in Y2O3 based memristive device fabricated by dual ion beam sputtering

NASA Astrophysics Data System (ADS)

Das, Mangal; Kumar, Amitesh; Singh, Rohit; Than Htay, Myo; Mukherjee, Shaibal

2018-02-01

Single synaptic device with inherent learning and memory functions is demonstrated based on a forming-free amorphous Y2O3 (yttria) memristor fabricated by dual ion beam sputtering system. Synaptic functions such as nonlinear transmission characteristics, long-term plasticity, short-term plasticity and ‘learning behavior (LB)’ are achieved using a single synaptic device based on cost-effective metal-insulator-semiconductor (MIS) structure. An ‘LB’ function is demonstrated, for the first time in the literature, for a yttria based memristor, which bears a resemblance to certain memory functions of biological systems. The realization of key synaptic functions in a cost-effective MIS structure would promote much cheaper synapse for artificial neural network.

Failure of physicians to recognize functional disability in ambulatory patients.

PubMed

Calkins, D R; Rubenstein, L V; Cleary, P D; Davies, A R; Jette, A M; Fink, A; Kosecoff, J; Young, R T; Brook, R H; Delbanco, T L

1991-03-15

To assess the ability of internists to identify functional disabilities reported by their patients. Comparison of responses by physicians and a random sample of their patients to a 12-item questionnaire about physical and social function. A hospital-based internal medicine group practice in Boston, Massachusetts, and selected office-based internal medicine practices in Los Angeles, California. Five staff physicians, three general internal medicine fellows, and 34 internal medicine residents in the hospital-based practice and 178 of their patients. Seventy-six physicians in the office-based practices and 230 of their patients. Physicians underestimated or failed to recognize 66% of disabilities reported by patients. Patient-reported disabilities were underestimated or unrecognized more often in the hospital-based practice than in the office-based practices (75% compared with 60%, P less than 0.05). Physicians overstated functional impairment in 21% of paired responses in which patients reported no disability. Physicians often underestimate or fail to recognize functional disabilities that are reported by their patients. They overstate functional impairment to a lesser degree. Because these discrepancies may adversely affect patient care and well-being, medical educators and clinicians should pay more attention to the assessment of patient function.

Towards an Early Software Effort Estimation Based on Functional and Non-Functional Requirements

NASA Astrophysics Data System (ADS)

Kassab, Mohamed; Daneva, Maya; Ormandjieva, Olga

The increased awareness of the non-functional requirements as a key to software project and product success makes explicit the need to include them in any software project effort estimation activity. However, the existing approaches to defining size-based effort relationships still pay insufficient attention to this need. This paper presents a flexible, yet systematic approach to the early requirements-based effort estimation, based on Non-Functional Requirements ontology. It complementarily uses one standard functional size measurement model and a linear regression technique. We report on a case study which illustrates the application of our solution approach in context and also helps evaluate our experiences in using it.

T59. VIRTUAL REALTY ASSESSMENT OF FUNCTIONAL CAPACITY IN EARLY SCHIZOPHRENIA: ASSOCIATIONS WITH NEUROCOGNITION, FUNCTIONAL CAPACITY PERFORMANCE, AND DAILY FUNCTIONING

PubMed Central

Ventura, Joseph; Welikson, Tamara; Subotnik, Kenneth L; Ered, Arielle; Keefe, Richard; Hellemann, Gerhard H; Nuechterlein, Keith H

2018-01-01

Abstract Background Research using virtual reality assessment of functional capacity has shown promise as a reliable and valid way to assess treatment response in patients with established schizophrenia. There has been little work on virtual reality based assessments of functional capacity for patients in the early phase of schizophrenia. We examined whether virtual reality based assessment methods reveal functional capacity deficits in young patients and relevant relationships with established measures of neurocognition, functional capacity performance, and daily functioning. Methods The sample consisted of UCLA Aftercare Research Program patients (n=42) who were diagnosed by trained raters administering the SCID and who met criteria for schizophrenia, schizoaffective disorder, or schizophreniform disorder, and screened normal control subjects (n=13). Patients were within 2 years of their first psychotic episode upon clinic entry, were an average of 23.2 years old, and had an average of 12.9 years of education. The Virtual Reality Functional Capacity Assessment Tool (VRFCAT) was the computer-based measure of functional capacity. We used the MATRICS Consensus Cognitive Battery (MCCB) as an objective measure of neurocognition and the UCSD Performance-Based Skills Assessment (UPSA) to assess functional capacity performance. The Global Functioning Scale: Role and Social, and the Role Functioning Scale were used to assess work and school performance, familial interactions, and social functioning. Results We were able to confirm that the deficit in functional capacity performance measured using VRFCAT is present in the early course of schizophrenia in that the patients were slower and committed more errors (M=830.41) as compared with normal controls (M=716.84; t=3.0, p<.01). Virtual reality based assessment of functional capacity was correlated with objective measures of neurocognition (MCCB Overall Composite), r=-.71, p=<.01, standard approaches to functional capacity assessment (UPSA), r=-.66, p=<.01, work and school functioning (r=-.52, p<.01), and level of social relationships (r=-.43, p=<.03), but not familial relationships (r=-.03, p=.87). Interestingly, neither neurocognition (MCCB) nor functional capacity performance (UPSA) were correlated with the level of familial relationships. Discussion We extend previous findings in that even patients in the early course of schizophrenia showed virtual reality based functional capacity performance deficits when compared with normal control subjects. Virtual reality based performance was correlated with neurocognition, suggesting that it may be sensitive to changes in cognition. Furthermore, correlations with everyday work/school and social functioning indicate promise as a co-primary measure to index change in functioning in response to treatment. Interestingly, none of our measures of functional capacity or neurocognition were correlated with familial relationships indicating that the determinates of family interactions might be driven by factors other than cognitive capacities.

Exploring Mouse Protein Function via Multiple Approaches.

PubMed

Huang, Guohua; Chu, Chen; Huang, Tao; Kong, Xiangyin; Zhang, Yunhua; Zhang, Ning; Cai, Yu-Dong

2016-01-01

Although the number of available protein sequences is growing exponentially, functional protein annotations lag far behind. Therefore, accurate identification of protein functions remains one of the major challenges in molecular biology. In this study, we presented a novel approach to predict mouse protein functions. The approach was a sequential combination of a similarity-based approach, an interaction-based approach and a pseudo amino acid composition-based approach. The method achieved an accuracy of about 0.8450 for the 1st-order predictions in the leave-one-out and ten-fold cross-validations. For the results yielded by the leave-one-out cross-validation, although the similarity-based approach alone achieved an accuracy of 0.8756, it was unable to predict the functions of proteins with no homologues. Comparatively, the pseudo amino acid composition-based approach alone reached an accuracy of 0.6786. Although the accuracy was lower than that of the previous approach, it could predict the functions of almost all proteins, even proteins with no homologues. Therefore, the combined method balanced the advantages and disadvantages of both approaches to achieve efficient performance. Furthermore, the results yielded by the ten-fold cross-validation indicate that the combined method is still effective and stable when there are no close homologs are available. However, the accuracy of the predicted functions can only be determined according to known protein functions based on current knowledge. Many protein functions remain unknown. By exploring the functions of proteins for which the 1st-order predicted functions are wrong but the 2nd-order predicted functions are correct, the 1st-order wrongly predicted functions were shown to be closely associated with the genes encoding the proteins. The so-called wrongly predicted functions could also potentially be correct upon future experimental verification. Therefore, the accuracy of the presented method may be much higher in reality.

Exploring Mouse Protein Function via Multiple Approaches

PubMed Central

Huang, Tao; Kong, Xiangyin; Zhang, Yunhua; Zhang, Ning

2016-01-01

Although the number of available protein sequences is growing exponentially, functional protein annotations lag far behind. Therefore, accurate identification of protein functions remains one of the major challenges in molecular biology. In this study, we presented a novel approach to predict mouse protein functions. The approach was a sequential combination of a similarity-based approach, an interaction-based approach and a pseudo amino acid composition-based approach. The method achieved an accuracy of about 0.8450 for the 1st-order predictions in the leave-one-out and ten-fold cross-validations. For the results yielded by the leave-one-out cross-validation, although the similarity-based approach alone achieved an accuracy of 0.8756, it was unable to predict the functions of proteins with no homologues. Comparatively, the pseudo amino acid composition-based approach alone reached an accuracy of 0.6786. Although the accuracy was lower than that of the previous approach, it could predict the functions of almost all proteins, even proteins with no homologues. Therefore, the combined method balanced the advantages and disadvantages of both approaches to achieve efficient performance. Furthermore, the results yielded by the ten-fold cross-validation indicate that the combined method is still effective and stable when there are no close homologs are available. However, the accuracy of the predicted functions can only be determined according to known protein functions based on current knowledge. Many protein functions remain unknown. By exploring the functions of proteins for which the 1st-order predicted functions are wrong but the 2nd-order predicted functions are correct, the 1st-order wrongly predicted functions were shown to be closely associated with the genes encoding the proteins. The so-called wrongly predicted functions could also potentially be correct upon future experimental verification. Therefore, the accuracy of the presented method may be much higher in reality. PMID:27846315

Development of New Open-Shell Perturbation and Coupled-Cluster Theories Based on Symmetric Spin Orbitals

NASA Technical Reports Server (NTRS)

Lee, Timothy J.; Arnold, James O. (Technical Monitor)

1994-01-01

A new spin orbital basis is employed in the development of efficient open-shell coupled-cluster and perturbation theories that are based on a restricted Hartree-Fock (RHF) reference function. The spin orbital basis differs from the standard one in the spin functions that are associated with the singly occupied spatial orbital. The occupied orbital (in the spin orbital basis) is assigned the delta(+) = 1/square root of 2(alpha+Beta) spin function while the unoccupied orbital is assigned the delta(-) = 1/square root of 2(alpha-Beta) spin function. The doubly occupied and unoccupied orbitals (in the reference function) are assigned the standard alpha and Beta spin functions. The coupled-cluster and perturbation theory wave functions based on this set of "symmetric spin orbitals" exhibit much more symmetry than those based on the standard spin orbital basis. This, together with interacting space arguments, leads to a dramatic reduction in the computational cost for both coupled-cluster and perturbation theory. Additionally, perturbation theory based on "symmetric spin orbitals" obeys Brillouin's theorem provided that spin and spatial excitations are both considered. Other properties of the coupled-cluster and perturbation theory wave functions and models will be discussed.

GO-based functional dissimilarity of gene sets.

PubMed

Díaz-Díaz, Norberto; Aguilar-Ruiz, Jesús S

2011-09-01

The Gene Ontology (GO) provides a controlled vocabulary for describing the functions of genes and can be used to evaluate the functional coherence of gene sets. Many functional coherence measures consider each pair of gene functions in a set and produce an output based on all pairwise distances. A single gene can encode multiple proteins that may differ in function. For each functionality, other proteins that exhibit the same activity may also participate. Therefore, an identification of the most common function for all of the genes involved in a biological process is important in evaluating the functional similarity of groups of genes and a quantification of functional coherence can helps to clarify the role of a group of genes working together. To implement this approach to functional assessment, we present GFD (GO-based Functional Dissimilarity), a novel dissimilarity measure for evaluating groups of genes based on the most relevant functions of the whole set. The measure assigns a numerical value to the gene set for each of the three GO sub-ontologies. Results show that GFD performs robustly when applied to gene set of known functionality (extracted from KEGG). It performs particularly well on randomly generated gene sets. An ROC analysis reveals that the performance of GFD in evaluating the functional dissimilarity of gene sets is very satisfactory. A comparative analysis against other functional measures, such as GS2 and those presented by Resnik and Wang, also demonstrates the robustness of GFD.

Effects of Coaching on Teachers' Use of Function-Based Interventions for Students with Severe Disabilities

ERIC Educational Resources Information Center

Bethune, Keri S.; Wood, Charles L.

2013-01-01

This study used a delayed multiple-baseline across-participants design to analyze the effects of coaching on special education teachers' implementation of function-based interventions with students with severe disabilities. This study also examined the extent to which teachers could generalize function-based interventions to different situations.…

Training Residential Staff to Conduct Trial-Based Functional Analyses

ERIC Educational Resources Information Center

Lambert, Joseph M.; Bloom, Sarah E.; Kunnavatana, S. Shanun; Collins, Shawnee D.; Clay, Casey J.

2013-01-01

We taught 6 supervisors of a residential service provider for adults with developmental disabilities to train 9 house managers to conduct trial-based functional analyses. Effects of the training were evaluated with a nonconcurrent multiple baseline. Results suggest that house managers can be trained to conduct trial-based functional analyses with…

Training Teachers to Conduct Trial-Based Functional Analyses

ERIC Educational Resources Information Center

Kunnavatana, S. Shanun; Bloom, Sarah E.; Samaha, Andrew L.; Dayton, Elizabeth

2013-01-01

The trial-based functional analysis (FA) is a promising approach to identification of behavioral function and is especially suited for use in educational settings. Not all studies on trial-based FA have included teachers as therapists, and those studies that have, included minimal information on teacher training. The purpose of this study was to…

Industry and Consumers Awareness for Effective Management of Functional Animal-based Foods in South Korea

PubMed Central

Wi, Seo-Hyun; Park, Jung-Min; Wee, Sung-Hwan; Park, Jae-Woo; Kim, Jin-Man

2013-01-01

In recent years, manufacturers of animal-based foods with health claims have encountered difficulties in the labeling of their products because of a lack of regulation on defining the functionality of animal-based foods. Therefore, this study was conducted to establish the basic requirements for the development of a definition for functional animal-based foods by investigating consumer and industry awareness. Survey data were collected from 114 industry representatives and 1,100 consumers. The questions of the survey included items on production status and future production plans, functionality labeling, promotion plans, establishment of definition, the role of the government, consumer perception, and selection of products. The results show that both industry representatives and consumers believe that legislation and the provision of scientific evidence should be improved for the development of a functional animal-based foods market. The results obtained from this study will contribute to consumer trust by supplying correct information and can be utilized in the industry as basic data for the development of functional animal-based food products. PMID:24551825

Comparison of topological clustering within protein networks using edge metrics that evaluate full sequence, full structure, and active site microenvironment similarity.

PubMed

Leuthaeuser, Janelle B; Knutson, Stacy T; Kumar, Kiran; Babbitt, Patricia C; Fetrow, Jacquelyn S

2015-09-01

The development of accurate protein function annotation methods has emerged as a major unsolved biological problem. Protein similarity networks, one approach to function annotation via annotation transfer, group proteins into similarity-based clusters. An underlying assumption is that the edge metric used to identify such clusters correlates with functional information. In this contribution, this assumption is evaluated by observing topologies in similarity networks using three different edge metrics: sequence (BLAST), structure (TM-Align), and active site similarity (active site profiling, implemented in DASP). Network topologies for four well-studied protein superfamilies (enolase, peroxiredoxin (Prx), glutathione transferase (GST), and crotonase) were compared with curated functional hierarchies and structure. As expected, network topology differs, depending on edge metric; comparison of topologies provides valuable information on structure/function relationships. Subnetworks based on active site similarity correlate with known functional hierarchies at a single edge threshold more often than sequence- or structure-based networks. Sequence- and structure-based networks are useful for identifying sequence and domain similarities and differences; therefore, it is important to consider the clustering goal before deciding appropriate edge metric. Further, conserved active site residues identified in enolase and GST active site subnetworks correspond with published functionally important residues. Extension of this analysis yields predictions of functionally determinant residues for GST subgroups. These results support the hypothesis that active site similarity-based networks reveal clusters that share functional details and lay the foundation for capturing functionally relevant hierarchies using an approach that is both automatable and can deliver greater precision in function annotation than current similarity-based methods. © 2015 The Authors Protein Science published by Wiley Periodicals, Inc. on behalf of The Protein Society.

Comparison of topological clustering within protein networks using edge metrics that evaluate full sequence, full structure, and active site microenvironment similarity

PubMed Central

Leuthaeuser, Janelle B; Knutson, Stacy T; Kumar, Kiran; Babbitt, Patricia C; Fetrow, Jacquelyn S

2015-01-01

The development of accurate protein function annotation methods has emerged as a major unsolved biological problem. Protein similarity networks, one approach to function annotation via annotation transfer, group proteins into similarity-based clusters. An underlying assumption is that the edge metric used to identify such clusters correlates with functional information. In this contribution, this assumption is evaluated by observing topologies in similarity networks using three different edge metrics: sequence (BLAST), structure (TM-Align), and active site similarity (active site profiling, implemented in DASP). Network topologies for four well-studied protein superfamilies (enolase, peroxiredoxin (Prx), glutathione transferase (GST), and crotonase) were compared with curated functional hierarchies and structure. As expected, network topology differs, depending on edge metric; comparison of topologies provides valuable information on structure/function relationships. Subnetworks based on active site similarity correlate with known functional hierarchies at a single edge threshold more often than sequence- or structure-based networks. Sequence- and structure-based networks are useful for identifying sequence and domain similarities and differences; therefore, it is important to consider the clustering goal before deciding appropriate edge metric. Further, conserved active site residues identified in enolase and GST active site subnetworks correspond with published functionally important residues. Extension of this analysis yields predictions of functionally determinant residues for GST subgroups. These results support the hypothesis that active site similarity-based networks reveal clusters that share functional details and lay the foundation for capturing functionally relevant hierarchies using an approach that is both automatable and can deliver greater precision in function annotation than current similarity-based methods. PMID:26073648

The Use of Trial-Based Functional Analysis in Public School Classrooms for Two Students with Developmental Disabilities

ERIC Educational Resources Information Center

Rispoli, Mandy J.; Davis, Heather S.; Goodwyn, Fara D.; Camargo, Siglia

2013-01-01

Analogue functional analyses are a well-researched means of determining behavioral function in research and clinical contexts. However, conducting analogue functional analyses in school settings can be problematic and may lead to inconclusive results. The purpose of this study was to compare the results of a trial-based functional analysis with…

Functional Status Outperforms Comorbidities as a Predictor of 30-Day Acute Care Readmissions in the Inpatient Rehabilitation Population.

PubMed

Shih, Shirley L; Zafonte, Ross; Bates, David W; Gerrard, Paul; Goldstein, Richard; Mix, Jacqueline; Niewczyk, Paulette; Greysen, S Ryan; Kazis, Lewis; Ryan, Colleen M; Schneider, Jeffrey C

2016-10-01

Functional status is associated with patient outcomes, but is rarely included in hospital readmission risk models. The objective of this study was to determine whether functional status is a better predictor of 30-day acute care readmission than traditionally investigated variables including demographics and comorbidities. Retrospective database analysis between 2002 and 2011. 1158 US inpatient rehabilitation facilities. 4,199,002 inpatient rehabilitation facility admissions comprising patients from 16 impairment groups within the Uniform Data System for Medical Rehabilitation database. Logistic regression models predicting 30-day readmission were developed based on age, gender, comorbidities (Elixhauser comorbidity index, Deyo-Charlson comorbidity index, and Medicare comorbidity tier system), and functional status [Functional Independence Measure (FIM)]. We hypothesized that (1) function-based models would outperform demographic- and comorbidity-based models and (2) the addition of demographic and comorbidity data would not significantly enhance function-based models. For each impairment group, Function Only Models were compared against Demographic-Comorbidity Models and Function Plus Models (Function-Demographic-Comorbidity Models). The primary outcome was 30-day readmission, and the primary measure of model performance was the c-statistic. All-cause 30-day readmission rate from inpatient rehabilitation facilities to acute care hospitals was 9.87%. C-statistics for the Function Only Models were 0.64 to 0.70. For all 16 impairment groups, the Function Only Model demonstrated better c-statistics than the Demographic-Comorbidity Models (c-statistic difference: 0.03-0.12). The best-performing Function Plus Models exhibited negligible improvements in model performance compared to Function Only Models, with c-statistic improvements of only 0.01 to 0.05. Readmissions are currently used as a marker of hospital performance, with recent financial penalties to hospitals for excessive readmissions. Function-based readmission models outperform models based only on demographics and comorbidities. Readmission risk models would benefit from the inclusion of functional status as a primary predictor. Copyright © 2016 AMDA – The Society for Post-Acute and Long-Term Care Medicine. Published by Elsevier Inc. All rights reserved.

Effects of Computer-Based Training on Procedural Modifications to Standard Functional Analyses

ERIC Educational Resources Information Center

Schnell, Lauren K.; Sidener, Tina M.; DeBar, Ruth M.; Vladescu, Jason C.; Kahng, SungWoo

2018-01-01

Few studies have evaluated methods for training decision-making when functional analysis data are undifferentiated. The current study evaluated computer-based training to teach 20 graduate students to arrange functional analysis conditions, analyze functional analysis data, and implement procedural modifications. Participants were exposed to…

Technical and Applied Features of Functional Behavioral Assessments and Behavior Intervention Plans

ERIC Educational Resources Information Center

Hawkins, Shannon M.

2012-01-01

When conducted correctly, functional behavior assessments (FBAs) can help professionals intervene with problem behavior using function-based interventions. Despite the fact that researchers have shown that effective interventions are based on function, recent investigators have found that most behavioral intervention plans (BIPs) are written…

Functional Assessment-Based Interventions: Focusing on the Environment and Considering Function

ERIC Educational Resources Information Center

Oakes, Wendy Peia; Lane, Kathleen Lynne; Hirsch, Shanna Eisner

2018-01-01

It can be challenging for educators to select intervention tactics based on the function of the student's behavior. In this article, authors offer practical information on behavioral function and environmental-focused intervention ideas for educators developing behavior intervention plans. Ideas are organized according to the hypothesized function…

Dissociations between behavioural and functional magnetic resonance imaging-based evaluations of cognitive function after brain injury

PubMed Central

Bardin, Jonathan C.; Fins, Joseph J.; Katz, Douglas I.; Hersh, Jennifer; Heier, Linda A.; Tabelow, Karsten; Dyke, Jonathan P.; Ballon, Douglas J.; Schiff, Nicholas D.

2011-01-01

Functional neuroimaging methods hold promise for the identification of cognitive function and communication capacity in some severely brain-injured patients who may not retain sufficient motor function to demonstrate their abilities. We studied seven severely brain-injured patients and a control group of 14 subjects using a novel hierarchical functional magnetic resonance imaging assessment utilizing mental imagery responses. Whereas the control group showed consistent and accurate (for communication) blood-oxygen-level-dependent responses without exception, the brain-injured subjects showed a wide variation in the correlation of blood-oxygen-level-dependent responses and overt behavioural responses. Specifically, the brain-injured subjects dissociated bedside and functional magnetic resonance imaging-based command following and communication capabilities. These observations reveal significant challenges in developing validated functional magnetic resonance imaging-based methods for clinical use and raise interesting questions about underlying brain function assayed using these methods in brain-injured subjects. PMID:21354974

Intensity-based masking: A tool to improve functional connectivity results of resting-state fMRI.

PubMed

Peer, Michael; Abboud, Sami; Hertz, Uri; Amedi, Amir; Arzy, Shahar

2016-07-01

Seed-based functional connectivity (FC) of resting-state functional MRI data is a widely used methodology, enabling the identification of functional brain networks in health and disease. Based on signal correlations across the brain, FC measures are highly sensitive to noise. A somewhat neglected source of noise is the fMRI signal attenuation found in cortical regions in close vicinity to sinuses and air cavities, mainly in the orbitofrontal, anterior frontal and inferior temporal cortices. BOLD signal recorded at these regions suffers from dropout due to susceptibility artifacts, resulting in an attenuated signal with reduced signal-to-noise ratio in as many as 10% of cortical voxels. Nevertheless, signal attenuation is largely overlooked during FC analysis. Here we first demonstrate that signal attenuation can significantly influence FC measures by introducing false functional correlations and diminishing existing correlations between brain regions. We then propose a method for the detection and removal of the attenuated signal ("intensity-based masking") by fitting a Gaussian-based model to the signal intensity distribution and calculating an intensity threshold tailored per subject. Finally, we apply our method on real-world data, showing that it diminishes false correlations caused by signal dropout, and significantly improves the ability to detect functional networks in single subjects. Furthermore, we show that our method increases inter-subject similarity in FC, enabling reliable distinction of different functional networks. We propose to include the intensity-based masking method as a common practice in the pre-processing of seed-based functional connectivity analysis, and provide software tools for the computation of intensity-based masks on fMRI data. Hum Brain Mapp 37:2407-2418, 2016. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Exploring the relationships among performance-based functional ability, self-rated disability, perceived instrumental support, and depression: a structural equation model analysis.

PubMed

Weil, Joyce; Hutchinson, Susan R; Traxler, Karen

2014-11-01

Data from the Women's Health and Aging Study were used to test a model of factors explaining depressive symptomology. The primary purpose of the study was to explore the association between performance-based measures of functional ability and depression and to examine the role of self-rated physical difficulties and perceived instrumental support in mediating the relationship between performance-based functioning and depression. The inclusion of performance-based measures allows for the testing of functional ability as a clinical precursor to disability and depression: a critical, but rarely examined, association in the disablement process. Structural equation modeling supported the overall fit of the model and found an indirect relationship between performance-based functioning and depression, with perceived physical difficulties serving as a significant mediator. Our results highlight the complementary nature of performance-based and self-rated measures and the importance of including perception of self-rated physical difficulties when examining depression in older persons. © The Author(s) 2014.

Diffeomorphic functional brain surface alignment: Functional demons.

PubMed

Nenning, Karl-Heinz; Liu, Hesheng; Ghosh, Satrajit S; Sabuncu, Mert R; Schwartz, Ernst; Langs, Georg

2017-08-01

Aligning brain structures across individuals is a central prerequisite for comparative neuroimaging studies. Typically, registration approaches assume a strong association between the features used for alignment, such as macro-anatomy, and the variable observed, such as functional activation or connectivity. Here, we propose to use the structure of intrinsic resting state fMRI signal correlation patterns as a basis for alignment of the cortex in functional studies. Rather than assuming the spatial correspondence of functional structures between subjects, we have identified locations with similar connectivity profiles across subjects. We mapped functional connectivity relationships within the brain into an embedding space, and aligned the resulting maps of multiple subjects. We then performed a diffeomorphic alignment of the cortical surfaces, driven by the corresponding features in the joint embedding space. Results show that functional alignment based on resting state fMRI identifies functionally homologous regions across individuals with higher accuracy than alignment based on the spatial correspondence of anatomy. Further, functional alignment enables measurement of the strength of the anatomo-functional link across the cortex, and reveals the uneven distribution of this link. Stronger anatomo-functional dissociation was found in higher association areas compared to primary sensory- and motor areas. Functional alignment based on resting state features improves group analysis of task based functional MRI data, increasing statistical power and improving the delineation of task-specific core regions. Finally, a comparison of the anatomo-functional dissociation between cohorts is demonstrated with a group of left and right handed subjects. Copyright © 2017 Elsevier Inc. All rights reserved.

Finding the Best Quadratic Approximation of a Function

ERIC Educational Resources Information Center

Yang, Yajun; Gordon, Sheldon P.

2011-01-01

This article examines the question of finding the best quadratic function to approximate a given function on an interval. The prototypical function considered is f(x) = e[superscript x]. Two approaches are considered, one based on Taylor polynomial approximations at various points in the interval under consideration, the other based on the fact…

Growth Points in Linking Representations of Function: A Research-Based Framework

ERIC Educational Resources Information Center

Ronda, Erlina

2015-01-01

This paper describes five growth points in linking representations of function developed from a study of secondary school learners. Framed within the cognitivist perspective and process-object conception of function, the growth points were identified and described based on linear and quadratic function tasks learners can do and their strategies…

Early Childhood Practitioner Involvement in Functional Behavioral Assessment and Function-Based Interventions: A Literature Review

ERIC Educational Resources Information Center

Wood, Brenna K.; Drogan, Robin R.; Janney, Donna M.

2014-01-01

Reviewers analyzed studies published from 1990 to 2012 to determine early childhood practitioner involvement in functional behavioral assessment (FBA) and function-based behavioral intervention plans (BIP) for children with challenging behavior, age 6 and younger. Coding of 30 studies included practitioner involvement in FBA and BIP processes,…

Functional Evolution of PLP-dependent Enzymes based on Active-Site Structural Similarities

PubMed Central

Catazaro, Jonathan; Caprez, Adam; Guru, Ashu; Swanson, David; Powers, Robert

2014-01-01

Families of distantly related proteins typically have very low sequence identity, which hinders evolutionary analysis and functional annotation. Slowly evolving features of proteins, such as an active site, are therefore valuable for annotating putative and distantly related proteins. To date, a complete evolutionary analysis of the functional relationship of an entire enzyme family based on active-site structural similarities has not yet been undertaken. Pyridoxal-5’-phosphate (PLP) dependent enzymes are primordial enzymes that diversified in the last universal ancestor. Using the Comparison of Protein Active Site Structures (CPASS) software and database, we show that the active site structures of PLP-dependent enzymes can be used to infer evolutionary relationships based on functional similarity. The enzymes successfully clustered together based on substrate specificity, function, and three-dimensional fold. This study demonstrates the value of using active site structures for functional evolutionary analysis and the effectiveness of CPASS. PMID:24920327

Functional evolution of PLP-dependent enzymes based on active-site structural similarities.

PubMed

Catazaro, Jonathan; Caprez, Adam; Guru, Ashu; Swanson, David; Powers, Robert

2014-10-01

Families of distantly related proteins typically have very low sequence identity, which hinders evolutionary analysis and functional annotation. Slowly evolving features of proteins, such as an active site, are therefore valuable for annotating putative and distantly related proteins. To date, a complete evolutionary analysis of the functional relationship of an entire enzyme family based on active-site structural similarities has not yet been undertaken. Pyridoxal-5'-phosphate (PLP) dependent enzymes are primordial enzymes that diversified in the last universal ancestor. Using the comparison of protein active site structures (CPASS) software and database, we show that the active site structures of PLP-dependent enzymes can be used to infer evolutionary relationships based on functional similarity. The enzymes successfully clustered together based on substrate specificity, function, and three-dimensional-fold. This study demonstrates the value of using active site structures for functional evolutionary analysis and the effectiveness of CPASS. © 2014 Wiley Periodicals, Inc.

A path-based measurement for human miRNA functional similarities using miRNA-disease associations

NASA Astrophysics Data System (ADS)

Ding, Pingjian; Luo, Jiawei; Xiao, Qiu; Chen, Xiangtao

2016-09-01

Compared with the sequence and expression similarity, miRNA functional similarity is so important for biology researches and many applications such as miRNA clustering, miRNA function prediction, miRNA synergism identification and disease miRNA prioritization. However, the existing methods always utilized the predicted miRNA target which has high false positive and false negative to calculate the miRNA functional similarity. Meanwhile, it is difficult to achieve high reliability of miRNA functional similarity with miRNA-disease associations. Therefore, it is increasingly needed to improve the measurement of miRNA functional similarity. In this study, we develop a novel path-based calculation method of miRNA functional similarity based on miRNA-disease associations, called MFSP. Compared with other methods, our method obtains higher average functional similarity of intra-family and intra-cluster selected groups. Meanwhile, the lower average functional similarity of inter-family and inter-cluster miRNA pair is obtained. In addition, the smaller p-value is achieved, while applying Wilcoxon rank-sum test and Kruskal-Wallis test to different miRNA groups. The relationship between miRNA functional similarity and other information sources is exhibited. Furthermore, the constructed miRNA functional network based on MFSP is a scale-free and small-world network. Moreover, the higher AUC for miRNA-disease prediction indicates the ability of MFSP uncovering miRNA functional similarity.

Body Dysmorphic Symptoms, Functional Impairment, and Depression: The Role of Appearance-Based Teasing.

PubMed

Weingarden, Hilary; Renshaw, Keith D

2016-01-01

Body dysmorphic disorder is associated with elevated social and occupational impairment and comorbid depression, but research on risk factors for body dysmorphic symptoms and associated outcomes is limited. Appearance-based teasing may be a potential risk factor. To examine the specificity of this factor, the authors assessed self-reported appearance-based teasing, body dysmorphic, and obsessive-compulsive symptom severity, functional impairment (i.e., social, occupational, family impairment), and depression in a nonclinical sample of undergraduates. As hypothesized, appearance-based teasing was positively correlated with body dysmorphic symptoms. The correlation between teasing and body dysmorphic symptoms was stronger than that between teasing and obsessive-compulsive symptom severity. Last, body dysmorphic symptom severity and appearance-based teasing interacted in predicting functional impairment and depression. Specifically, appearance-based teasing was positively associated with depression and functional impairment only in those with elevated body dysmorphic symptoms. When a similar moderation was tested with obsessive-compulsive, in place of body dysmorphic, symptom severity, the interaction was nonsignificant. Findings support theory that appearance-based teasing is a specific risk factor for body dysmorphic symptoms and associated functional impairment.

Functional enzyme-based modeling approach for dynamic simulation of denitrification process in hyporheic zone sediments: Genetically structured microbial community model

NASA Astrophysics Data System (ADS)

Song, H. S.; Li, M.; Qian, W.; Song, X.; Chen, X.; Scheibe, T. D.; Fredrickson, J.; Zachara, J. M.; Liu, C.

2016-12-01

Modeling environmental microbial communities at individual organism level is currently intractable due to overwhelming structural complexity. Functional guild-based approaches alleviate this problem by lumping microorganisms into fewer groups based on their functional similarities. This reduction may become ineffective, however, when individual species perform multiple functions as environmental conditions vary. In contrast, the functional enzyme-based modeling approach we present here describes microbial community dynamics based on identified functional enzymes (rather than individual species or their groups). Previous studies in the literature along this line used biomass or functional genes as surrogate measures of enzymes due to the lack of analytical methods for quantifying enzymes in environmental samples. Leveraging our recent development of a signature peptide-based technique enabling sensitive quantification of functional enzymes in environmental samples, we developed a genetically structured microbial community model (GSMCM) to incorporate enzyme concentrations and various other omics measurements (if available) as key modeling input. We formulated the GSMCM based on the cybernetic metabolic modeling framework to rationally account for cellular regulation without relying on empirical inhibition kinetics. In the case study of modeling denitrification process in Columbia River hyporheic zone sediments collected from the Hanford Reach, our GSMCM provided a quantitative fit to complex experimental data in denitrification, including the delayed response of enzyme activation to the change in substrate concentration. Our future goal is to extend the modeling scope to the prediction of carbon and nitrogen cycles and contaminant fate. Integration of a simpler version of the GSMCM with PFLOTRAN for multi-scale field simulations is in progress.

Functional Additive Mixed Models

PubMed Central

Scheipl, Fabian; Staicu, Ana-Maria; Greven, Sonja

2014-01-01

We propose an extensive framework for additive regression models for correlated functional responses, allowing for multiple partially nested or crossed functional random effects with flexible correlation structures for, e.g., spatial, temporal, or longitudinal functional data. Additionally, our framework includes linear and nonlinear effects of functional and scalar covariates that may vary smoothly over the index of the functional response. It accommodates densely or sparsely observed functional responses and predictors which may be observed with additional error and includes both spline-based and functional principal component-based terms. Estimation and inference in this framework is based on standard additive mixed models, allowing us to take advantage of established methods and robust, flexible algorithms. We provide easy-to-use open source software in the pffr() function for the R-package refund. Simulations show that the proposed method recovers relevant effects reliably, handles small sample sizes well and also scales to larger data sets. Applications with spatially and longitudinally observed functional data demonstrate the flexibility in modeling and interpretability of results of our approach. PMID:26347592

Functional Additive Mixed Models.

PubMed

Scheipl, Fabian; Staicu, Ana-Maria; Greven, Sonja

2015-04-01

We propose an extensive framework for additive regression models for correlated functional responses, allowing for multiple partially nested or crossed functional random effects with flexible correlation structures for, e.g., spatial, temporal, or longitudinal functional data. Additionally, our framework includes linear and nonlinear effects of functional and scalar covariates that may vary smoothly over the index of the functional response. It accommodates densely or sparsely observed functional responses and predictors which may be observed with additional error and includes both spline-based and functional principal component-based terms. Estimation and inference in this framework is based on standard additive mixed models, allowing us to take advantage of established methods and robust, flexible algorithms. We provide easy-to-use open source software in the pffr() function for the R-package refund. Simulations show that the proposed method recovers relevant effects reliably, handles small sample sizes well and also scales to larger data sets. Applications with spatially and longitudinally observed functional data demonstrate the flexibility in modeling and interpretability of results of our approach.

Filling the gap in functional trait databases: use of ecological hypotheses to replace missing data.

PubMed

Taugourdeau, Simon; Villerd, Jean; Plantureux, Sylvain; Huguenin-Elie, Olivier; Amiaud, Bernard

2014-04-01

Functional trait databases are powerful tools in ecology, though most of them contain large amounts of missing values. The goal of this study was to test the effect of imputation methods on the evaluation of trait values at species level and on the subsequent calculation of functional diversity indices at community level using functional trait databases. Two simple imputation methods (average and median), two methods based on ecological hypotheses, and one multiple imputation method were tested using a large plant trait database, together with the influence of the percentage of missing data and differences between functional traits. At community level, the complete-case approach and three functional diversity indices calculated from grassland plant communities were included. At the species level, one of the methods based on ecological hypothesis was for all traits more accurate than imputation with average or median values, but the multiple imputation method was superior for most of the traits. The method based on functional proximity between species was the best method for traits with an unbalanced distribution, while the method based on the existence of relationships between traits was the best for traits with a balanced distribution. The ranking of the grassland communities for their functional diversity indices was not robust with the complete-case approach, even for low percentages of missing data. With the imputation methods based on ecological hypotheses, functional diversity indices could be computed with a maximum of 30% of missing data, without affecting the ranking between grassland communities. The multiple imputation method performed well, but not better than single imputation based on ecological hypothesis and adapted to the distribution of the trait values for the functional identity and range of the communities. Ecological studies using functional trait databases have to deal with missing data using imputation methods corresponding to their specific needs and making the most out of the information available in the databases. Within this framework, this study indicates the possibilities and limits of single imputation methods based on ecological hypothesis and concludes that they could be useful when studying the ranking of communities for their functional diversity indices.

Filling the gap in functional trait databases: use of ecological hypotheses to replace missing data

PubMed Central

Taugourdeau, Simon; Villerd, Jean; Plantureux, Sylvain; Huguenin-Elie, Olivier; Amiaud, Bernard

2014-01-01

Functional trait databases are powerful tools in ecology, though most of them contain large amounts of missing values. The goal of this study was to test the effect of imputation methods on the evaluation of trait values at species level and on the subsequent calculation of functional diversity indices at community level using functional trait databases. Two simple imputation methods (average and median), two methods based on ecological hypotheses, and one multiple imputation method were tested using a large plant trait database, together with the influence of the percentage of missing data and differences between functional traits. At community level, the complete-case approach and three functional diversity indices calculated from grassland plant communities were included. At the species level, one of the methods based on ecological hypothesis was for all traits more accurate than imputation with average or median values, but the multiple imputation method was superior for most of the traits. The method based on functional proximity between species was the best method for traits with an unbalanced distribution, while the method based on the existence of relationships between traits was the best for traits with a balanced distribution. The ranking of the grassland communities for their functional diversity indices was not robust with the complete-case approach, even for low percentages of missing data. With the imputation methods based on ecological hypotheses, functional diversity indices could be computed with a maximum of 30% of missing data, without affecting the ranking between grassland communities. The multiple imputation method performed well, but not better than single imputation based on ecological hypothesis and adapted to the distribution of the trait values for the functional identity and range of the communities. Ecological studies using functional trait databases have to deal with missing data using imputation methods corresponding to their specific needs and making the most out of the information available in the databases. Within this framework, this study indicates the possibilities and limits of single imputation methods based on ecological hypothesis and concludes that they could be useful when studying the ranking of communities for their functional diversity indices. PMID:24772273

The role of neuropsychological performance in the relationship between chronic pain and functional physical impairment.

PubMed

Pulles, Wiesje L J A; Oosterman, Joukje M

2011-12-01

  In this study, the relationship between pain intensity, neuropsychological, and physical function in adult chronic pain patients was examined.   Thirty participants with chronic pain completed neuropsychological tests tapping mental processing speed, memory, and executive function. Pain intensity was measured with three visual analog scales and the Pain Rating Index of the McGill Pain Questionnaire. A grip strength test, the 6-minute walk test, the Unipedal Stance Test and the Lifting Low Test were administered in order to obtain a performance-based measure of physical capacity. Self-reported physical ability was assessed with the Disability Rating Index and the Short Form-36 Physical Functioning, and Role Physical scales. Psychosocial function was examined using the Mental Health and Role Emotional subscales of the Short Form-36.   The study was set in two outpatient physical therapy clinics in The Netherlands.   The analysis showed that a lower mental processing speed was related to a higher level of pain, as well as to a lower performance-based and self-reported physical functioning. In addition, both performance-based and self-reported physical function revealed an inverse correlation with pain intensity. Psychosocial function turned out to be an important mediator of the relationship between pain and self-reported, but not performance-based, physical function. Mental processing speed, on the other hand, was found to mediate the relationship between pain and performance-based physical functioning.   The results suggest that in chronic pain patients, mental processing speed mediates the relationship between pain and physical function. Wiley Periodicals, Inc.

Improving On-Task Behavior Using a Functional Assessment-Based Intervention in an Inclusive High School Setting

ERIC Educational Resources Information Center

Majeika, Caitlyn E.; Walder, Jessica P.; Hubbard, Jessica P.; Steeb, Kelly M.; Ferris, Geoffrey J.; Oakes, Wendy P.; Lane, Kathleen Lynne

2011-01-01

A comprehensive, integrated, three-tiered model (CI3T) of prevention is a framework for proactively meeting students' academic, behavioral, and social skills. At the tertiary (Tier 3) level of prevention, functional-assessment based interventions (FABIs) may be used to identify, develop, and implement supports based on the function, or purpose, of…

Silica functionalized Cu(II) acetylacetonate Schiff base complex: An efficient catalyst for the oxidative condensation reaction of benzyl alcohol with amines

NASA Astrophysics Data System (ADS)

Anbarasu, G.; Malathy, M.; Karthikeyan, P.; Rajavel, R.

2017-09-01

Silica functionalized Cu(II) acetylacetonate Schiff base complex via the one pot reaction of silica functionalized 3-aminopropyltriethoxysilane with acetyl acetone and copper acetate has been reported. The synthesized material was well characterized by analytical techniques such as FT-IR, UV-DRS, XRD, SEM-EDX, HR-TEM, EPR, ICP-AES and BET analysis. The characterization results confirmed the grafting of Cu(II) Schiff base complex on the silica surface. The catalytic activity of synthesized silica functionalized Cu(II) acetylacetonate Schiff base complex was evaluated through the oxidative condensation reaction of benzyl alcohol to imine.

A case study in bifurcation theory

NASA Astrophysics Data System (ADS)

Khmou, Youssef

This short paper is focused on the bifurcation theory found in map functions called evolution functions that are used in dynamical systems. The most well-known example of discrete iterative function is the logistic map that puts into evidence bifurcation and chaotic behavior of the topology of the logistic function. We propose a new iterative function based on Lorentizan function and its generalized versions, based on numerical study, it is found that the bifurcation of the Lorentzian function is of second-order where it is characterized by the absence of chaotic region.

Modified Gaussian influence function of deformable mirror actuators.

PubMed

Huang, Linhai; Rao, Changhui; Jiang, Wenhan

2008-01-07

A new deformable mirror influence function based on a Gaussian function is introduced to analyze the fitting capability of a deformable mirror. The modified expressions for both azimuthal and radial directions are presented based on the analysis of the residual error between a measured influence function and a Gaussian influence function. With a simplex search method, we further compare the fitting capability of our proposed influence function to fit the data produced by a Zygo interferometer with that of a Gaussian influence function. The result indicates that the modified Gaussian influence function provides much better performance in data fitting.

Classifying Different Emotional States by Means of EEG-Based Functional Connectivity Patterns

PubMed Central

Lee, You-Yun; Hsieh, Shulan

2014-01-01

This study aimed to classify different emotional states by means of EEG-based functional connectivity patterns. Forty young participants viewed film clips that evoked the following emotional states: neutral, positive, or negative. Three connectivity indices, including correlation, coherence, and phase synchronization, were used to estimate brain functional connectivity in EEG signals. Following each film clip, participants were asked to report on their subjective affect. The results indicated that the EEG-based functional connectivity change was significantly different among emotional states. Furthermore, the connectivity pattern was detected by pattern classification analysis using Quadratic Discriminant Analysis. The results indicated that the classification rate was better than chance. We conclude that estimating EEG-based functional connectivity provides a useful tool for studying the relationship between brain activity and emotional states. PMID:24743695

Computer-based creativity enhanced conceptual design model for non-routine design of mechanical systems

NASA Astrophysics Data System (ADS)

Li, Yutong; Wang, Yuxin; Duffy, Alex H. B.

2014-11-01

Computer-based conceptual design for routine design has made great strides, yet non-routine design has not been given due attention, and it is still poorly automated. Considering that the function-behavior-structure(FBS) model is widely used for modeling the conceptual design process, a computer-based creativity enhanced conceptual design model(CECD) for non-routine design of mechanical systems is presented. In the model, the leaf functions in the FBS model are decomposed into and represented with fine-grain basic operation actions(BOA), and the corresponding BOA set in the function domain is then constructed. Choosing building blocks from the database, and expressing their multiple functions with BOAs, the BOA set in the structure domain is formed. Through rule-based dynamic partition of the BOA set in the function domain, many variants of regenerated functional schemes are generated. For enhancing the capability to introduce new design variables into the conceptual design process, and dig out more innovative physical structure schemes, the indirect function-structure matching strategy based on reconstructing the combined structure schemes is adopted. By adjusting the tightness of the partition rules and the granularity of the divided BOA subsets, and making full use of the main function and secondary functions of each basic structure in the process of reconstructing of the physical structures, new design variables and variants are introduced into the physical structure scheme reconstructing process, and a great number of simpler physical structure schemes to accomplish the overall function organically are figured out. The creativity enhanced conceptual design model presented has a dominant capability in introducing new deign variables in function domain and digging out simpler physical structures to accomplish the overall function, therefore it can be utilized to solve non-routine conceptual design problem.

Improving Functional MRI Registration Using Whole-Brain Functional Correlation Tensors.

PubMed

Zhou, Yujia; Yap, Pew-Thian; Zhang, Han; Zhang, Lichi; Feng, Qianjin; Shen, Dinggang

2017-09-01

Population studies of brain function with resting-state functional magnetic resonance imaging (rs-fMRI) largely rely on the accurate inter-subject registration of functional areas. This is typically achieved through registration of the corresponding T1-weighted MR images with more structural details. However, accumulating evidence has suggested that such strategy cannot well-align functional regions which are not necessarily confined by the anatomical boundaries defined by the T1-weighted MR images. To mitigate this problem, various registration algorithms based directly on rs-fMRI data have been developed, most of which have utilized functional connectivity (FC) as features for registration. However, most of the FC-based registration methods usually extract the functional features only from the thin and highly curved cortical grey matter (GM), posing a great challenge in accurately estimating the whole-brain deformation field. In this paper, we demonstrate that the additional useful functional features can be extracted from brain regions beyond the GM, particularly, white-matter (WM) based on rs-fMRI, for improving the overall functional registration. Specifically, we quantify the local anisotropic correlation patterns of the blood oxygenation level-dependent (BOLD) signals, modeled by functional correlation tensors (FCTs), in both GM and WM. Functional registration is then performed based on multiple components of the whole-brain FCTs using a multichannel Large Deformation Diffeomorphic Metric Mapping (mLDDMM) algorithm. Experimental results show that our proposed method achieves superior functional registration performance, compared with other conventional registration methods.

Validation of the Female Sexual Function Index (FSFI) for web-based administration.

PubMed

Crisp, Catrina C; Fellner, Angela N; Pauls, Rachel N

2015-02-01

Web-based questionnaires are becoming increasingly valuable for clinical research. The Female Sexual Function Index (FSFI) is the gold standard for evaluating female sexual function; yet, it has not been validated in this format. We sought to validate the Female Sexual Function Index (FSFI) for web-based administration. Subjects enrolled in a web-based research survey of sexual function from the general population were invited to participate in this validation study. The first 151 respondents were included. Validation participants completed the web-based version of the FSFI followed by a mailed paper-based version. Demographic data were collected for all subjects. Scores were compared using the paired t test and the intraclass correlation coefficient. One hundred fifty-one subjects completed both web- and paper-based versions of the FSFI. Those subjects participating in the validation study did not differ in demographics or FSFI scores from the remaining subjects in the general population study. Total web-based and paper-based FSFI scores were not significantly different (mean 20.31 and 20.29 respectively, p = 0.931). The six domains or subscales of the FSFI were similar when comparing web and paper scores. Finally, intraclass correlation analysis revealed a high degree of correlation between total and subscale scores, r = 0.848-0.943, p < 0.001. Web-based administration of the FSFI is a valid alternative to the paper-based version.

Concomitant prediction of function and fold at the domain level with GO-based profiles.

PubMed

Lopez, Daniel; Pazos, Florencio

2013-01-01

Predicting the function of newly sequenced proteins is crucial due to the pace at which these raw sequences are being obtained. Almost all resources for predicting protein function assign functional terms to whole chains, and do not distinguish which particular domain is responsible for the allocated function. This is not a limitation of the methodologies themselves but it is due to the fact that in the databases of functional annotations these methods use for transferring functional terms to new proteins, these annotations are done on a whole-chain basis. Nevertheless, domains are the basic evolutionary and often functional units of proteins. In many cases, the domains of a protein chain have distinct molecular functions, independent from each other. For that reason resources with functional annotations at the domain level, as well as methodologies for predicting function for individual domains adapted to these resources are required.We present a methodology for predicting the molecular function of individual domains, based on a previously developed database of functional annotations at the domain level. The approach, which we show outperforms a standard method based on sequence searches in assigning function, concomitantly predicts the structural fold of the domains and can give hints on the functionally important residues associated to the predicted function.

Convex reformulation of biologically-based multi-criteria intensity-modulated radiation therapy optimization including fractionation effects

NASA Astrophysics Data System (ADS)

Hoffmann, Aswin L.; den Hertog, Dick; Siem, Alex Y. D.; Kaanders, Johannes H. A. M.; Huizenga, Henk

2008-11-01

Finding fluence maps for intensity-modulated radiation therapy (IMRT) can be formulated as a multi-criteria optimization problem for which Pareto optimal treatment plans exist. To account for the dose-per-fraction effect of fractionated IMRT, it is desirable to exploit radiobiological treatment plan evaluation criteria based on the linear-quadratic (LQ) cell survival model as a means to balance the radiation benefits and risks in terms of biologic response. Unfortunately, the LQ-model-based radiobiological criteria are nonconvex functions, which make the optimization problem hard to solve. We apply the framework proposed by Romeijn et al (2004 Phys. Med. Biol. 49 1991-2013) to find transformations of LQ-model-based radiobiological functions and establish conditions under which transformed functions result in equivalent convex criteria that do not change the set of Pareto optimal treatment plans. The functions analysed are: the LQ-Poisson-based model for tumour control probability (TCP) with and without inter-patient heterogeneity in radiation sensitivity, the LQ-Poisson-based relative seriality s-model for normal tissue complication probability (NTCP), the equivalent uniform dose (EUD) under the LQ-Poisson model and the fractionation-corrected Probit-based model for NTCP according to Lyman, Kutcher and Burman. These functions differ from those analysed before in that they cannot be decomposed into elementary EUD or generalized-EUD functions. In addition, we show that applying increasing and concave transformations to the convexified functions is beneficial for the piecewise approximation of the Pareto efficient frontier.

Using a Modified Pyramidal Training Model to Teach Special Education Teachers to Conduct Trial-Based Functional Analyses

ERIC Educational Resources Information Center

Kunnavatana, S. Shanun; Bloom, Sarah E.; Samaha, Andrew L.; Lignugaris/Kraft, Benjamin; Dayton, Elizabeth; Harris, Shannon K.

2013-01-01

Functional behavioral assessments are commonly used in school settings to assess and develop interventions for problem behavior. The trial-based functional analysis is an approach that teachers can use in their classrooms to identify the function of problem behavior. The current study evaluates the effectiveness of a modified pyramidal training…

Specification-based software sizing: An empirical investigation of function metrics

NASA Technical Reports Server (NTRS)

Jeffery, Ross; Stathis, John

1993-01-01

For some time the software industry has espoused the need for improved specification-based software size metrics. This paper reports on a study of nineteen recently developed systems in a variety of application domains. The systems were developed by a single software services corporation using a variety of languages. The study investigated several metric characteristics. It shows that: earlier research into inter-item correlation within the overall function count is partially supported; a priori function counts, in themself, do not explain the majority of the effort variation in software development in the organization studied; documentation quality is critical to accurate function identification; and rater error is substantial in manual function counting. The implication of these findings for organizations using function based metrics are explored.

Structure-Based Phylogenetic Analysis of the Lipocalin Superfamily.

PubMed

Lakshmi, Balasubramanian; Mishra, Madhulika; Srinivasan, Narayanaswamy; Archunan, Govindaraju

2015-01-01

Lipocalins constitute a superfamily of extracellular proteins that are found in all three kingdoms of life. Although very divergent in their sequences and functions, they show remarkable similarity in 3-D structures. Lipocalins bind and transport small hydrophobic molecules. Earlier sequence-based phylogenetic studies of lipocalins highlighted that they have a long evolutionary history. However the molecular and structural basis of their functional diversity is not completely understood. The main objective of the present study is to understand functional diversity of the lipocalins using a structure-based phylogenetic approach. The present study with 39 protein domains from the lipocalin superfamily suggests that the clusters of lipocalins obtained by structure-based phylogeny correspond well with the functional diversity. The detailed analysis on each of the clusters and sub-clusters reveals that the 39 lipocalin domains cluster based on their mode of ligand binding though the clustering was performed on the basis of gross domain structure. The outliers in the phylogenetic tree are often from single member families. Also structure-based phylogenetic approach has provided pointers to assign putative function for the domains of unknown function in lipocalin family. The approach employed in the present study can be used in the future for the functional identification of new lipocalin proteins and may be extended to other protein families where members show poor sequence similarity but high structural similarity.

Hash function based on chaotic map lattices.

PubMed

Wang, Shihong; Hu, Gang

2007-06-01

A new hash function system, based on coupled chaotic map dynamics, is suggested. By combining floating point computation of chaos and some simple algebraic operations, the system reaches very high bit confusion and diffusion rates, and this enables the system to have desired statistical properties and strong collision resistance. The chaos-based hash function has its advantages for high security and fast performance, and it serves as one of the most highly competitive candidates for practical applications of hash function for software realization and secure information communications in computer networks.

Hash function based on chaotic map lattices

NASA Astrophysics Data System (ADS)

Wang, Shihong; Hu, Gang

2007-06-01

A new hash function system, based on coupled chaotic map dynamics, is suggested. By combining floating point computation of chaos and some simple algebraic operations, the system reaches very high bit confusion and diffusion rates, and this enables the system to have desired statistical properties and strong collision resistance. The chaos-based hash function has its advantages for high security and fast performance, and it serves as one of the most highly competitive candidates for practical applications of hash function for software realization and secure information communications in computer networks.

Changes in physical functioning in the Active Living Every Day program of the Active for Life Initiative®.

PubMed

Baruth, Meghan; Wilcox, Sara; Wegley, Stacy; Buchner, David M; Ory, Marcia G; Phillips, Alisa; Schwamberger, Karen; Bazzarre, Terry L

2011-09-01

Physical activity can prevent or delay the onset of physical functional limitations in older adults. There are limited data that evidence-based physical activity interventions can be successfully translated into community programs and result in similar benefits for physical functioning. The purpose of this study is to measure the effects of the Active Living Every Day program on physical functioning and physical functional limitations in a diverse sample of older adults. As a part of the Active for Life initiative, the Council on Aging of Southwestern Ohio implemented Active Living Every Day (ALED), a group-based lifestyle behavior change program designed to increase physical activity. Performance-based physical functioning tests (30-s Chair Stand Test, eight Foot Up-and-Go Test, Chair Sit-and-Reach Test, 30-Foot Walk Test) were administered to participants at baseline and posttest. Baseline to post-program changes in physical functioning and impairment status were examined with repeated measures analysis of covariance. Interactions tested whether change over time differed according to race/ethnicity, body mass index (BMI), and baseline impairment status. Participants significantly increased their performance in all four physical functioning tests. The percentage of participants classified as "impaired" according to normative data significantly decreased over time. Physical functioning improved regardless of BMI, race/ethnicity, or baseline impairment status. ALED is an example of an evidenced-based physical activity program that can be successfully translated into community programs and result in significant and clinically meaningful improvements in performance-based measures of physical functioning.

Regression-Based Estimates of Observed Functional Status in Centenarians

PubMed Central

Mitchell, Meghan B.; Miller, L. Stephen; Woodard, John L.; Davey, Adam; Martin, Peter; Burgess, Molly; Poon, Leonard W.

2011-01-01

Purpose of the Study: There is lack of consensus on the best method of functional assessment, and there is a paucity of studies on daily functioning in centenarians. We sought to compare associations between performance-based, self-report, and proxy report of functional status in centenarians. We expected the strongest relationships between proxy reports and observed performance of basic activities of daily living (BADLs) and instrumental activities of daily living (IADLs). We hypothesized that the discrepancy between self-report and observed daily functioning would be modified by cognitive status. We additionally sought to provide clinicians with estimates of centenarians’ observed daily functioning based on their mental status in combination with subjective measures of activities of daily living (ADLs). Design and Methods: Two hundred and forty-four centenarians from the Georgia Centenarian Study were included in this cross-sectional population-based study. Measures included the Direct Assessment of Functional Status, self-report and proxy report of functional status, and the Mini-Mental State Examination (MMSE). Results: Associations between observed and proxy reports were stronger than between observed and self-report across BADL and IADL measures. A significant MMSE by type of report interaction was found, indicating that lower MMSE performance is associated with a greater discrepancy between subjective and objective ADL measures. Implications: Results demonstrate associations between 3 methods of assessing functional status and suggest proxy reports are generally more accurate than self-report measures. Cognitive status accounted for some of the discrepancy between observed and self-reports, and we provide clinicians with tables to estimate centenarians’ performance on observed functional measures based on MMSE and subjective report of functional status. PMID:20974657

Development and application of automated systems for plasmid-based functional proteomics to improve syntheitc biology of engineered industrial microbes for high level expression of proteases for biofertilizer production

USDA-ARS?s Scientific Manuscript database

In addition to microarray technology, which provides a robust method to study protein function in a rapid, economical, and proteome-wide fashion, plasmid-based functional proteomics is an important technology for rapidly obtaining large quantities of protein and determining protein function across a...

EEG-based functional networks evoked by acupuncture at ST 36: A data-driven thresholding study

NASA Astrophysics Data System (ADS)

Li, Huiyan; Wang, Jiang; Yi, Guosheng; Deng, Bin; Zhou, Hexi

2017-10-01

This paper investigates how acupuncture at ST 36 modulates the brain functional network. 20 channel EEG signals from 15 healthy subjects are respectively recorded before, during and after acupuncture. The correlation between two EEG channels is calculated by using Pearson’s coefficient. A data-driven approach is applied to determine the threshold, which is performed by considering the connected set, connected edge and network connectivity. Based on such thresholding approach, the functional network in each acupuncture period is built with graph theory, and the associated functional connectivity is determined. We show that acupuncturing at ST 36 increases the connectivity of the EEG-based functional network, especially for the long distance ones between two hemispheres. The properties of the functional network in five EEG sub-bands are also characterized. It is found that the delta and gamma bands are affected more obviously by acupuncture than the other sub-bands. These findings highlight the modulatory effects of acupuncture on the EEG-based functional connectivity, which is helpful for us to understand how it participates in the cortical or subcortical activities. Further, the data-driven threshold provides an alternative approach to infer the functional connectivity under other physiological conditions.

AgBase: supporting functional modeling in agricultural organisms

PubMed Central

McCarthy, Fiona M.; Gresham, Cathy R.; Buza, Teresia J.; Chouvarine, Philippe; Pillai, Lakshmi R.; Kumar, Ranjit; Ozkan, Seval; Wang, Hui; Manda, Prashanti; Arick, Tony; Bridges, Susan M.; Burgess, Shane C.

2011-01-01

AgBase (http://www.agbase.msstate.edu/) provides resources to facilitate modeling of functional genomics data and structural and functional annotation of agriculturally important animal, plant, microbe and parasite genomes. The website is redesigned to improve accessibility and ease of use, including improved search capabilities. Expanded capabilities include new dedicated pages for horse, cat, dog, cotton, rice and soybean. We currently provide 590 240 Gene Ontology (GO) annotations to 105 454 gene products in 64 different species, including GO annotations linked to transcripts represented on agricultural microarrays. For many of these arrays, this provides the only functional annotation available. GO annotations are available for download and we provide comprehensive, species-specific GO annotation files for 18 different organisms. The tools available at AgBase have been expanded and several existing tools improved based upon user feedback. One of seven new tools available at AgBase, GOModeler, supports hypothesis testing from functional genomics data. We host several associated databases and provide genome browsers for three agricultural pathogens. Moreover, we provide comprehensive training resources (including worked examples and tutorials) via links to Educational Resources at the AgBase website. PMID:21075795

Concept for a Satellite-Based Advanced Air Traffic Management System : Volume 2. System Functional Description and System Specification.

DOT National Transportation Integrated Search

1973-02-01

The volume provides a functional description and specification for the Satellite-Based Advanced Air Traffic Management System. The system description is presented in terms of the surveillance, navigation, and communications functions along with the a...

Hemorrhage and Hemorrhagic Shock in Swine: A Review

DTIC Science & Technology

1989-11-01

17 Temperature Regulation ....................... 18 Blood Gas and Acid- Base Status ....................... 18 Electrolyte...22 Renal Function .................................. 23 Hepatic Function ................................ 24 Central Nervous System Function...MODELS Most porcine hemorrhage models are based on concepts and procedures previously developed in other species, especially the dog. As a consequence

A machine-learned computational functional genomics-based approach to drug classification.

PubMed

Lötsch, Jörn; Ultsch, Alfred

2016-12-01

The public accessibility of "big data" about the molecular targets of drugs and the biological functions of genes allows novel data science-based approaches to pharmacology that link drugs directly with their effects on pathophysiologic processes. This provides a phenotypic path to drug discovery and repurposing. This paper compares the performance of a functional genomics-based criterion to the traditional drug target-based classification. Knowledge discovery in the DrugBank and Gene Ontology databases allowed the construction of a "drug target versus biological process" matrix as a combination of "drug versus genes" and "genes versus biological processes" matrices. As a canonical example, such matrices were constructed for classical analgesic drugs. These matrices were projected onto a toroid grid of 50 × 82 artificial neurons using a self-organizing map (SOM). The distance, respectively, cluster structure of the high-dimensional feature space of the matrices was visualized on top of this SOM using a U-matrix. The cluster structure emerging on the U-matrix provided a correct classification of the analgesics into two main classes of opioid and non-opioid analgesics. The classification was flawless with both the functional genomics and the traditional target-based criterion. The functional genomics approach inherently included the drugs' modulatory effects on biological processes. The main pharmacological actions known from pharmacological science were captures, e.g., actions on lipid signaling for non-opioid analgesics that comprised many NSAIDs and actions on neuronal signal transmission for opioid analgesics. Using machine-learned techniques for computational drug classification in a comparative assessment, a functional genomics-based criterion was found to be similarly suitable for drug classification as the traditional target-based criterion. This supports a utility of functional genomics-based approaches to computational system pharmacology for drug discovery and repurposing.

Differential effects of water-based exercise on the cognitive function in independent elderly adults.

PubMed

Sato, Daisuke; Seko, Chihiro; Hashitomi, Tatsuya; Sengoku, Yasuo; Nomura, Takeo

2015-04-01

Physical exercise has been reported to be the most effective method to improve cognitive function and brain health, but there is as yet no research on the effect of water-based exercise. The aim of the present study was to compare the effects of water-based exercise with and without cognitive stimuli on cognitive and physical functions. The design is a single-blind randomized controlled study. Twenty-one participants were randomly assigned to a normal water-based exercise (Nor-WE) group or a cognitive water-based exercise (Cog-WE) group. The exercise sessions were divided into two exercise series: a 10-min series of land-based warm-up, consisting of flexibility exercises, and a 50-min series of exercises in water. The Nor-WE consisted of 10 min of walking, 30 min of strength and stepping exercise, including stride over, and 10 min of stretching and relaxation in water. The Cog-WE consisted of 10 min of walking, 30 min of water-cognitive exercises, and 10 min of stretching and relaxation in water. Cognitive function, physical function, and ADL were measured before the exercise intervention (pre-intervention) and 10 weeks after the intervention (post-intervention). Participation in the Cog-WE performed significantly better on the pegboard test and the choice stepping reaction test and showed a significantly improved attention, memory, and learning, and in the general cognitive function (measured as the total score in the 5-Cog test). Participation in the Nor-WE dramatically improved walking ability and lower limb muscle strength. Our results reveal that the benefits elderly adults may obtain from water-based exercise depend on the characteristics of each specific exercise program. These findings highlight the importance of prescription for personalized water-based exercises to elderly adults to improve cognitive function.

Spherical hashing: binary code embedding with hyperspheres.

PubMed

Heo, Jae-Pil; Lee, Youngwoon; He, Junfeng; Chang, Shih-Fu; Yoon, Sung-Eui

2015-11-01

Many binary code embedding schemes have been actively studied recently, since they can provide efficient similarity search, and compact data representations suitable for handling large scale image databases. Existing binary code embedding techniques encode high-dimensional data by using hyperplane-based hashing functions. In this paper we propose a novel hypersphere-based hashing function, spherical hashing, to map more spatially coherent data points into a binary code compared to hyperplane-based hashing functions. We also propose a new binary code distance function, spherical Hamming distance, tailored for our hypersphere-based binary coding scheme, and design an efficient iterative optimization process to achieve both balanced partitioning for each hash function and independence between hashing functions. Furthermore, we generalize spherical hashing to support various similarity measures defined by kernel functions. Our extensive experiments show that our spherical hashing technique significantly outperforms state-of-the-art techniques based on hyperplanes across various benchmarks with sizes ranging from one to 75 million of GIST, BoW and VLAD descriptors. The performance gains are consistent and large, up to 100 percent improvements over the second best method among tested methods. These results confirm the unique merits of using hyperspheres to encode proximity regions in high-dimensional spaces. Finally, our method is intuitive and easy to implement.

Cognitive Correlates of Functional Abilities in Individuals with Mild Cognitive Impairment: Comparison of Questionnaire, Direct Observation and Performance-based Measures

PubMed Central

Schmitter-Edgecombe, Maureen; Parsey, Carolyn M.

2014-01-01

The relationship between and the cognitive correlates of several proxy measures of functional status were studied in a population with mild cognitive impairment (MCI). Participants were 51 individuals diagnosed with MCI and 51 cognitively healthy older adults (OA). Participants completed performance-based functional status tests, standardized neuropsychological tests, and performed eight activities of daily living (e.g., watered plants, filled medication dispenser) while under direct observation in a campus apartment. An informant interview about everyday functioning was also conducted. Compared to the OA control group, the MCI group performed more poorly on all proxy measures of everyday functioning. The informant-report of instrumental activities of daily living (IADL) did not correlate with the two performance-based measures; however, both the informant-report IADL and the performance-based everyday problem-solving test correlated with the direct observation measure. After controlling for age and education, cognitive predictors did not explain a significant amount of variance in the performance-based measures; however, performance on a delayed memory task was a unique predictor for the informant-report IADL, and processing speed predicted unique variance for the direct observation score. These findings indicate that differing methods for evaluating functional status are not assessing completely overlapping aspects of everyday functioning in the MCI population. PMID:24766574

Cognitive correlates of functional abilities in individuals with mild cognitive impairment: comparison of questionnaire, direct observation, and performance-based measures.

PubMed

Schmitter-Edgecombe, Maureen; Parsey, Carolyn M

2014-01-01

The relationship between, and the cognitive correlates of, several proxy measures of functional status were studied in a population with mild cognitive impairment (MCI). Participants were 51 individuals diagnosed with MCI and 51 cognitively healthy older adults (OA). Participants completed performance-based functional status tests and standardized neuropsychological tests, and performed eight activities of daily living (e.g., watered plants, filled medication dispenser) while under direct observation in a campus apartment. An informant interview about everyday functioning was also conducted. Compared to the OA control group, the MCI group performed more poorly on all proxy measures of everyday functioning. The informant report of instrumental activities of daily living (IADL) did not correlate with the two performance-based measures; however, both the informant-report IADL and the performance-based everyday problem-solving test correlated with the direct observation measure. After controlling for age and education, cognitive predictors did not explain a significant amount of variance in the performance-based measures; however, performance on a delayed memory task was a unique predictor for the informant-report IADL, and processing speed predicted unique variance for the direct observation score. These findings indicate that differing methods for evaluating functional status are not assessing completely overlapping aspects of everyday functioning in the MCI population.

Evaluation of an Integrated Framework for Biodiversity with a New Metric for Functional Dispersion

PubMed Central

Presley, Steven J.; Scheiner, Samuel M.; Willig, Michael R.

2014-01-01

Growing interest in understanding ecological patterns from phylogenetic and functional perspectives has driven the development of metrics that capture variation in evolutionary histories or ecological functions of species. Recently, an integrated framework based on Hill numbers was developed that measures three dimensions of biodiversity based on abundance, phylogeny and function of species. This framework is highly flexible, allowing comparison of those diversity dimensions, including different aspects of a single dimension and their integration into a single measure. The behavior of those metrics with regard to variation in data structure has not been explored in detail, yet is critical for ensuring an appropriate match between the concept and its measurement. We evaluated how each metric responds to particular data structures and developed a new metric for functional biodiversity. The phylogenetic metric is sensitive to variation in the topology of phylogenetic trees, including variation in the relative lengths of basal, internal and terminal branches. In contrast, the functional metric exhibited multiple shortcomings: (1) species that are functionally redundant contribute nothing to functional diversity and (2) a single highly distinct species causes functional diversity to approach the minimum possible value. We introduced an alternative, improved metric based on functional dispersion that solves both of these problems. In addition, the new metric exhibited more desirable behavior when based on multiple traits. PMID:25148103

Effects of computer-based training on procedural modifications to standard functional analyses.

PubMed

Schnell, Lauren K; Sidener, Tina M; DeBar, Ruth M; Vladescu, Jason C; Kahng, SungWoo

2018-01-01

Few studies have evaluated methods for training decision-making when functional analysis data are undifferentiated. The current study evaluated computer-based training to teach 20 graduate students to arrange functional analysis conditions, analyze functional analysis data, and implement procedural modifications. Participants were exposed to training materials using interactive software during a 1-day session. Following the training, mean scores on the posttest, novel cases probe, and maintenance probe increased for all participants. These results replicate previous findings during a 1-day session and include a measure of participant acceptability of the training. Recommendations for future research on computer-based training and functional analysis are discussed. © 2017 Society for the Experimental Analysis of Behavior.

Functional materials based on nanocrystalline cellulose

NASA Astrophysics Data System (ADS)

Surov, O. V.; Voronova, M. I.; Zakharov, A. G.

2017-10-01

The data on the synthesis of functional materials based on nanocrystalline cellulose (NCC) published over the past 10 years are analyzed. The liquid-crystal properties of NCC suspensions, methods of investigation of NCC suspensions and films, conditions for preserving chiral nematic structure in the NCC films after removal of the solvent and features of templated sol-gel synthesis of functional materials based on NCC are considered. The bibliography includes 106 references.

Computational functional genomics-based approaches in analgesic drug discovery and repurposing.

PubMed

Lippmann, Catharina; Kringel, Dario; Ultsch, Alfred; Lötsch, Jörn

2018-06-01

Persistent pain is a major healthcare problem affecting a fifth of adults worldwide with still limited treatment options. The search for new analgesics increasingly includes the novel research area of functional genomics, which combines data derived from various processes related to DNA sequence, gene expression or protein function and uses advanced methods of data mining and knowledge discovery with the goal of understanding the relationship between the genome and the phenotype. Its use in drug discovery and repurposing for analgesic indications has so far been performed using knowledge discovery in gene function and drug target-related databases; next-generation sequencing; and functional proteomics-based approaches. Here, we discuss recent efforts in functional genomics-based approaches to analgesic drug discovery and repurposing and highlight the potential of computational functional genomics in this field including a demonstration of the workflow using a novel R library 'dbtORA'.

Unravelling the depositional origins and diagenetic alteration of carbonate breccias

NASA Astrophysics Data System (ADS)

Madden, Robert H. C.; Wilson, Moyra E. J.; Mihaljević, Morana; Pandolfi, John M.; Welsh, Kevin

2017-07-01

Carbonate breccias dissociated from their platform top counterparts are little studied despite their potential to reveal the nature of past shallow-water carbonate systems and the sequential alteration of such systems. A petrographic and stable isotopic study allowed evaluation of the sedimentological and diagenetic variability of the Cenozoic Batu Gading Limestone breccia of Borneo. Sixteen lithofacies representing six facies groups have been identified mainly from the breccia clasts on the basis of shared textural and compositional features. Clasts of the breccia are representative of shallow carbonate platform top and associated flank to basinal deposits. Dominant inputs are from rocky (karstic) shorelines or localised seagrass environments, coral patch reef and larger foraminiferal-rich deposits. Early, pre-brecciation alteration (including micritisation, rare dissolution of bioclasts, minor syntaxial overgrowth cementation, pervasive neomorphism and calcitisation of bioclasts and matrix) was mainly associated with marine fluids in a near surface to shallow burial environment. The final stages of pre-brecciation diagenesis include mechanical compaction and cementation of open porosity in a shallow to moderate depth burial environment. Post-brecciation diagenesis took place at increasingly moderate to deep burial depths under the influence of dominantly marine burial fluids. Extensive compaction, circum-clast dissolution seams and stylolites have resulted in a tightly fitted breccia fabric, with some development of fractures and calcite cements. A degree of facies-specific controls are evident for the pre-brecciation diagenesis. Pervasive mineralogical stabilisation and cementation have, however, led to a broad similarity of diagenetic features in the breccia clasts thereby effectively preserving depositional features of near-original platform top and margin environments. There is little intra-clast alteration overprint associated with subsequent clast reworking and post-brecciation diagenesis. The diagenetic-, and to an extent depositional- and clast-characteristics of the Batu Gading deposits are diagnostic of breccia origins. The predominance of: early and pervasive stabilisation of calcitic components, pervasive compaction resulting in a fitted texture, and paucity of meteoric dissolution or cementation effects are collectively all indicators of slope deposition and lithification. These features are comparable with other regional and global examples of submarine slope breccias, and in particular those also from syntectonic settings (Wannier, 2009). The results of this study, along with regional analogues, suggest the potential for reworked carbonate debris in slope settings to be a viable way of investigating carbonate platform variability and their subsequent alteration in the absence of preserved platform top or margin deposits.

Towards fully automated structure-based function prediction in structural genomics: a case study.

PubMed

Watson, James D; Sanderson, Steve; Ezersky, Alexandra; Savchenko, Alexei; Edwards, Aled; Orengo, Christine; Joachimiak, Andrzej; Laskowski, Roman A; Thornton, Janet M

2007-04-13

As the global Structural Genomics projects have picked up pace, the number of structures annotated in the Protein Data Bank as hypothetical protein or unknown function has grown significantly. A major challenge now involves the development of computational methods to assign functions to these proteins accurately and automatically. As part of the Midwest Center for Structural Genomics (MCSG) we have developed a fully automated functional analysis server, ProFunc, which performs a battery of analyses on a submitted structure. The analyses combine a number of sequence-based and structure-based methods to identify functional clues. After the first stage of the Protein Structure Initiative (PSI), we review the success of the pipeline and the importance of structure-based function prediction. As a dataset, we have chosen all structures solved by the MCSG during the 5 years of the first PSI. Our analysis suggests that two of the structure-based methods are particularly successful and provide examples of local similarity that is difficult to identify using current sequence-based methods. No one method is successful in all cases, so, through the use of a number of complementary sequence and structural approaches, the ProFunc server increases the chances that at least one method will find a significant hit that can help elucidate function. Manual assessment of the results is a time-consuming process and subject to individual interpretation and human error. We present a method based on the Gene Ontology (GO) schema using GO-slims that can allow the automated assessment of hits with a success rate approaching that of expert manual assessment.

Home-based versus center-based aerobic exercise on cardiopulmonary performance, physical function, quality of life and quality of sleep of overweight patients with chronic kidney disease.

PubMed

Aoike, Danilo Takashi; Baria, Flavia; Kamimura, Maria Ayako; Ammirati, Adriano; Cuppari, Lilian

2018-02-01

The association between chronic kidney disease (CKD) and obesity can decrease the patients' cardiopulmonary capacity, physical functioning and quality of life. The search for effective and practical alternative methods of exercise to engage patients in training programs is of great importance. Therefore, we aimed to compare the effects of home-based versus center-based aerobic exercise on the cardiopulmonary and functional capacities, quality of life and quality of sleep of overweight non-dialysis-dependent patients with CKD (NDD-CKD). Forty sedentary overweight patients CKD stages 3 and 4 were randomly assigned to an exercise group [home-based group (n = 12) or center-based exercise group (n = 13)] or to a control group (n = 15) that did not perform any exercise. Cardiopulmonary exercise test, functional capacity tests, quality of life, quality of sleep and clinical parameters were assessed at baseline, 12 and 24 weeks. The VO 2peak and all cardiopulmonary parameters evaluated were similarly improved (p < 0.05) after 12 and 24 weeks in both exercise groups. The functional capacity tests improved during the follow-up in the home-based group (p < 0.05) and reached values similar to those obtained in the center-based group. The benefits achieved in both exercise groups were also reflected in improvement of quality of life and sleep (p < 0.05). No differences were observed between the exercise groups, and no changes in any of the parameters investigated were found in the control group. Home-based aerobic training was as effective as center-based training in improving the physical and functional capabilities, quality of life and sleep in overweight NDD-CKD patients.

Teaching Paraprofessionals to Implement Function-Based Interventions

ERIC Educational Resources Information Center

Walker, Virginia L.; Snell, Martha E.

2017-01-01

The purpose of this study was to evaluate the effects of workshops and coaching on paraprofessional implementation of function-based interventions. The results of indirect and direct functional behavior assessment guided the development of intervention strategies for three students with autism and intellectual disability. Following intervention,…

A Density Functional for Liquid 3He Based on the Aziz Potential

NASA Astrophysics Data System (ADS)

Barranco, M.; Hernández, E. S.; Mayol, R.; Navarro, J.; Pi, M.; Szybisz, L.

2006-09-01

We propose a new class of density functionals for liquid 3He based on the Aziz helium-helium interaction screened at short distances by the microscopically calculated two-body distribution function g(r). Our aim is to reduce to a minumum the unavoidable phenomenological ingredients inherent to any density functional approach. Results for the homogeneous liquid and droplets are presented and discussed.

Optimizing global liver function in radiation therapy treatment planning

NASA Astrophysics Data System (ADS)

Wu, Victor W.; Epelman, Marina A.; Wang, Hesheng; Romeijn, H. Edwin; Feng, Mary; Cao, Yue; Ten Haken, Randall K.; Matuszak, Martha M.

2016-09-01

Liver stereotactic body radiation therapy (SBRT) patients differ in both pre-treatment liver function (e.g. due to degree of cirrhosis and/or prior treatment) and radiosensitivity, leading to high variability in potential liver toxicity with similar doses. This work investigates three treatment planning optimization models that minimize risk of toxicity: two consider both voxel-based pre-treatment liver function and local-function-based radiosensitivity with dose; one considers only dose. Each model optimizes different objective functions (varying in complexity of capturing the influence of dose on liver function) subject to the same dose constraints and are tested on 2D synthesized and 3D clinical cases. The normal-liver-based objective functions are the linearized equivalent uniform dose (\\ell \\text{EUD} ) (conventional ‘\\ell \\text{EUD} model’), the so-called perfusion-weighted \\ell \\text{EUD} (\\text{fEUD} ) (proposed ‘fEUD model’), and post-treatment global liver function (GLF) (proposed ‘GLF model’), predicted by a new liver-perfusion-based dose-response model. The resulting \\ell \\text{EUD} , fEUD, and GLF plans delivering the same target \\ell \\text{EUD} are compared with respect to their post-treatment function and various dose-based metrics. Voxel-based portal venous liver perfusion, used as a measure of local function, is computed using DCE-MRI. In cases used in our experiments, the GLF plan preserves up to 4.6 % ≤ft(7.5 % \\right) more liver function than the fEUD (\\ell \\text{EUD} ) plan does in 2D cases, and up to 4.5 % ≤ft(5.6 % \\right) in 3D cases. The GLF and fEUD plans worsen in \\ell \\text{EUD} of functional liver on average by 1.0 Gy and 0.5 Gy in 2D and 3D cases, respectively. Liver perfusion information can be used during treatment planning to minimize the risk of toxicity by improving expected GLF; the degree of benefit varies with perfusion pattern. Although fEUD model optimization is computationally inexpensive and often achieves better GLF than \\ell \\text{EUD} model optimization does, the GLF model directly optimizes a more clinically relevant metric and can further improve fEUD plan quality.

Interactive Design Strategy for a Multi-Functional PAMAM Dendrimer-Based Nano-Therapeutic Using Computational Models and Experimental Analysis

PubMed Central

Lee, Inhan; Williams, Christopher R.; Athey, Brian D.; Baker, James R.

2010-01-01

Molecular dynamics simulations of nano-therapeutics as a final product and of all intermediates in the process of generating a multi-functional nano-therapeutic based on a poly(amidoamine) (PAMAM) dendrimer were performed along with chemical analyses of each of them. The actual structures of the dendrimers were predicted, based on potentiometric titration, gel permeation chromatography, and NMR. The chemical analyses determined the numbers of functional molecules, based on the actual structure of the dendrimer. Molecular dynamics simulations calculated the configurations of the intermediates and the radial distributions of functional molecules, based on their numbers. This interactive process between the simulation results and the chemical analyses provided a further strategy to design the next reaction steps and to gain insight into the products at each chemical reaction step. PMID:20700476

New routes to the functionalization patterning and manufacture of graphene-based materials for biomedical applications.

PubMed

De Sanctis, A; Russo, S; Craciun, M F; Alexeev, A; Barnes, M D; Nagareddy, V K; Wright, C D

2018-06-06

Graphene-based materials are being widely explored for a range of biomedical applications, from targeted drug delivery to biosensing, bioimaging and use for antibacterial treatments, to name but a few. In many such applications, it is not graphene itself that is used as the active agent, but one of its chemically functionalized forms. The type of chemical species used for functionalization will play a key role in determining the utility of any graphene-based device in any particular biomedical application, because this determines to a large part its physical, chemical, electrical and optical interactions. However, other factors will also be important in determining the eventual uptake of graphene-based biomedical technologies, in particular the ease and cost of manufacture of proposed device and system designs. In this work, we describe three novel routes for the chemical functionalization of graphene using oxygen, iron chloride and fluorine. We also introduce novel in situ methods for controlling and patterning such functionalization on the micro- and nanoscales. Our approaches are readily transferable to large-scale manufacturing, potentially paving the way for the eventual cost-effective production of functionalized graphene-based materials, devices and systems for a range of important biomedical applications.

A Method for the Alignment of Heterogeneous Macromolecules from Electron Microscopy

PubMed Central

Shatsky, Maxim; Hall, Richard J.; Brenner, Steven E.; Glaeser, Robert M.

2009-01-01

We propose a feature-based image alignment method for single-particle electron microscopy that is able to accommodate various similarity scoring functions while efficiently sampling the two-dimensional transformational space. We use this image alignment method to evaluate the performance of a scoring function that is based on the Mutual Information (MI) of two images rather than one that is based on the cross-correlation function. We show that alignment using MI for the scoring function has far less model-dependent bias than is found with cross-correlation based alignment. We also demonstrate that MI improves the alignment of some types of heterogeneous data, provided that the signal to noise ratio is relatively high. These results indicate, therefore, that use of MI as the scoring function is well suited for the alignment of class-averages computed from single particle images. Our method is tested on data from three model structures and one real dataset. PMID:19166941

PERFORMANCE OF A COMPUTER-BASED ASSESSMENT OF COGNITIVE FUNCTION MEASURES IN TWO COHORTS OF SENIORS

PubMed Central

Espeland, Mark A.; Katula, Jeffrey A.; Rushing, Julia; Kramer, Arthur F.; Jennings, Janine M.; Sink, Kaycee M.; Nadkarni, Neelesh K.; Reid, Kieran F.; Castro, Cynthia M.; Church, Timothy; Kerwin, Diana R.; Williamson, Jeff D.; Marottoli, Richard A.; Rushing, Scott; Marsiske, Michael; Rapp, Stephen R.

2013-01-01

Background Computer-administered assessment of cognitive function is being increasingly incorporated in clinical trials, however its performance in these settings has not been systematically evaluated. Design The Seniors Health and Activity Research Program (SHARP) pilot trial (N=73) developed a computer-based tool for assessing memory performance and executive functioning. The Lifestyle Interventions and Independence for Seniors (LIFE) investigators incorporated this battery in a full scale multicenter clinical trial (N=1635). We describe relationships that test scores have with those from interviewer-administered cognitive function tests and risk factors for cognitive deficits and describe performance measures (completeness, intra-class correlations). Results Computer-based assessments of cognitive function had consistent relationships across the pilot and full scale trial cohorts with interviewer-administered assessments of cognitive function, age, and a measure of physical function. In the LIFE cohort, their external validity was further demonstrated by associations with other risk factors for cognitive dysfunction: education, hypertension, diabetes, and physical function. Acceptable levels of data completeness (>83%) were achieved on all computer-based measures, however rates of missing data were higher among older participants (odds ratio=1.06 for each additional year; p<0.001) and those who reported no current computer use (odds ratio=2.71; p<0.001). Intra-class correlations among clinics were at least as low (ICC≤0.013) as for interviewer measures (ICC≤0.023), reflecting good standardization. All cognitive measures loaded onto the first principal component (global cognitive function), which accounted for 40% of the overall variance. Conclusion Our results support the use of computer-based tools for assessing cognitive function in multicenter clinical trials of older individuals. PMID:23589390

20 CFR 220.180 - Determining continuation or cessation of disability.

Code of Federal Regulations, 2011 CFR

2011-04-01

..., (i.e., whether or not there has been an increase in the residual functional capacity based on the... activity. That is, the Board will assess the annuitant's residual functional capacity based on all of his... residual functional capacity assessment and considering the annuitant's age, education and past work...

Transposon based functional characterization of soybean genes

USDA-ARS?s Scientific Manuscript database

Type II transposable elements that use cut and paste mechanism for jumping from one genomic region to another is ideal in tagging and cloning genes. Precise excision from an insertion site in a mutant gene leads to regaining the wild-type function. Thus, function of a gene can be established based o...

Functional Behavioral Assessment-Based Interventions. What Works Clearinghouse Intervention Report

ERIC Educational Resources Information Center

What Works Clearinghouse, 2016

2016-01-01

This intervention report presents findings from a systematic review of "functional behavioral assessment-based interventions" conducted using the WWC Procedures and Standards Handbook, version 3.0, and the Children Identified With or At Risk for an Emotional Disturbance review protocol, version 3.0. Functional behavioral assessment (FBA)…

Do Functional Behavioral Assessments Improve Intervention Effectiveness for Students with ADHD? A Single-Subject Meta-Analysis

ERIC Educational Resources Information Center

Miller, Faith G.

2011-01-01

The primary purpose of this quantitative synthesis of single-subject research was to investigate the relative effectiveness of function-based and non-function-based behavioral interventions for students diagnosed with attention-deficit/hyperactivity disorder. In addition, associations between various participant, assessment, and intervention…

Strategies for designing novel functional meat products.

PubMed

Arihara, Keizo

2006-09-01

In recent years, much attention has been paid to physiological functions of foods due to increasing concerns for health. Although there has been limited information of physiological functions of meat until recently, several attractive meat-based bioactive compounds, such as carnosine, anserine, l-carnitine, conjugated linoleic acid, have been studied. Emphasizing these activities is one possible approach for improving the health image of meat and developing functional meat products. This article provides potential benefits of representative meat-based bioactive compounds on human health and an overview of meat-based functional products. Strategies for designing novel functional meat products utilizing bioactive peptides and/or probiotic bacteria, is also discussed. This article focuses particularly on the possibility of meat protein-derived bioactive peptides, such as antihypertensive peptides. There are still some hurdles in developing and marketing novel functional meat products since such products are unconventional and consumers in many countries recognize meat and meat products to be bad for health. Along with accumulation of scientific data, there is an urgent need to inform consumers of the exact functional value of meat and meat products including novel functional foods.

Discriminant analysis of resting-state functional connectivity patterns on the Grassmann manifold

NASA Astrophysics Data System (ADS)

Fan, Yong; Liu, Yong; Jiang, Tianzi; Liu, Zhening; Hao, Yihui; Liu, Haihong

2010-03-01

The functional networks, extracted from fMRI images using independent component analysis, have been demonstrated informative for distinguishing brain states of cognitive functions and neurological diseases. In this paper, we propose a novel algorithm for discriminant analysis of functional networks encoded by spatial independent components. The functional networks of each individual are used as bases for a linear subspace, referred to as a functional connectivity pattern, which facilitates a comprehensive characterization of temporal signals of fMRI data. The functional connectivity patterns of different individuals are analyzed on the Grassmann manifold by adopting a principal angle based subspace distance. In conjunction with a support vector machine classifier, a forward component selection technique is proposed to select independent components for constructing the most discriminative functional connectivity pattern. The discriminant analysis method has been applied to an fMRI based schizophrenia study with 31 schizophrenia patients and 31 healthy individuals. The experimental results demonstrate that the proposed method not only achieves a promising classification performance for distinguishing schizophrenia patients from healthy controls, but also identifies discriminative functional networks that are informative for schizophrenia diagnosis.

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

PubMed

Jana, Subrata; Samal, Prasanjit

2018-03-28

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

Reconstruction of structure and function in tissue engineering of solid organs: Toward simulation of natural development based on decellularization.

PubMed

Zheng, Chen-Xi; Sui, Bing-Dong; Hu, Cheng-Hu; Qiu, Xin-Yu; Zhao, Pan; Jin, Yan

2018-04-27

Failure of solid organs, such as the heart, liver, and kidney, remains a major cause of the world's mortality due to critical shortage of donor organs. Tissue engineering, which uses elements including cells, scaffolds, and growth factors to fabricate functional organs in vitro, is a promising strategy to mitigate the scarcity of transplantable organs. Within recent years, different construction strategies that guide the combination of tissue engineering elements have been applied in solid organ tissue engineering and have achieved much progress. Most attractively, construction strategy based on whole-organ decellularization has become a popular and promising approach, because the overall structure of extracellular matrix can be well preserved. However, despite the preservation of whole structure, the current constructs derived from decellularization-based strategy still perform partial functions of solid organs, due to several challenges, including preservation of functional extracellular matrix structure, implementation of functional recellularization, formation of functional vascular network, and realization of long-term functional integration. This review overviews the status quo of solid organ tissue engineering, including both advances and challenges. We have also put forward a few techniques with potential to solve the challenges, mainly focusing on decellularization-based construction strategy. We propose that the primary concept for constructing tissue-engineered solid organs is fabricating functional organs based on intact structure via simulating the natural development and regeneration processes. Copyright © 2018 John Wiley & Sons, Ltd.

Identifying aMCI with Functional Connectivity Network Characteristics based on Subtle AAL Atlas.

PubMed

Zhuo, Zhizheng; Mo, Xiao; Ma, Xiangyu; Han, Ying; Li, Haiyun

2018-05-02

To investigate the subtle functional connectivity alterations of aMCI based on AAL atlas with 1024 regions (AAL_1024 atlas). Functional MRI images of 32 aMCI patients (Male/Female:15/17, Ages:66.8±8.36y) and 35 normal controls (Male/Female:13/22, Ages: 62.4±8.14y) were obtained in this study. Firstly, functional connectivity networks were constructed by Pearson's Correlation based on the subtle AAL_1024 atlas. Then, local and global network parameters were calculated from the thresholding functional connectivity matrices. Finally, multiple-comparison analysis was performed on these parameters to find the functional network alterations of aMCI. And furtherly, a couple of classifiers were adopted to identify the aMCI by using the network parameters. More subtle local brain functional alterations were detected by using AAL_1024 atlas. And the predominate nodes including hippocampus, inferior temporal gyrus, inferior parietal gyrus were identified which was not detected by AAL_90 atlas. The identification of aMCI from normal controls were significantly improved with the highest accuracy (98.51%), sensitivity (100%) and specificity (97.14%) compared to those (88.06%, 84.38% and 91.43% for the highest accuracy, sensitivity and specificity respectively) obtained by using AAL_90 atlas. More subtle functional connectivity alterations of aMCI could be found based on AAL_1024 atlas than those based on AAL_90 atlas. Besides, the identification of aMCI could also be improved. Copyright © 2018. Published by Elsevier B.V.

In-vehicle signing concepts: An analytical precursor to an in-vehicle information system

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

Spelt, P.F.; Tufano, D.R.; Knee, H.E.

The purpose of the project described in this report is to develop alternative In-Vehicle Signing (IVS) system concepts based on allocation of the functions associated with driving a road vehicle. In the driving milieu, tasks can be assigned to one of three agents, the driver, the vehicle or the infrastructure. Assignment of tasks is based on a philosophy of function allocation which can emphasize any of several philosophical approaches. In this project, function allocations were made according to the current practice in vehicle design and signage as well as a human-centered strategy. Several IVS system concepts are presented based onmore » differing functional allocation outcomes. A design space for IVS systems is described, and a technical analysis of a map-based and sever beacon-based IVS systems are presented. Because of problems associated with both map-based and beacon-based concepts, a hybrid IVS concept was proposed. The hybrid system uses on-board map-based databases to serve those areas in which signage can be anticipated to be relatively static, such as large metropolitan areas where few if any new roads will be built. For areas where sign density is low, and/or where population growth causes changes in traffic flow, beacon-based concepts function best. For this situation, changes need only occur in the central database from which sign information is transmitted. This report presents system concepts which enable progress from the IVS system concept-independent functional requirements to a more specific set of system concepts which facilitate analysis and selection of hardware and software to perform the functions of IVS. As such, this phase of the project represents a major step toward the design and development of a prototype WS system. Once such a system is developed, a program of testing, evaluation, an revision will be undertaken. Ultimately, such a system can become part of the road vehicle of the future.« less

Modelling altered revenue function based on varying power consumption distribution and electricity tariff charge using data analytics framework

NASA Astrophysics Data System (ADS)

Zainudin, W. N. R. A.; Ramli, N. A.

2017-09-01

In 2010, Energy Commission (EC) had introduced Incentive Based Regulation (IBR) to ensure sustainable Malaysian Electricity Supply Industry (MESI), promotes transparent and fair returns, encourage maximum efficiency and maintains policy driven end user tariff. To cater such revolutionary transformation, a sophisticated system to generate policy driven electricity tariff structure is in great need. Hence, this study presents a data analytics framework that generates altered revenue function based on varying power consumption distribution and tariff charge function. For the purpose of this study, the power consumption distribution is being proxy using proportion of household consumption and electricity consumed in KwH and the tariff charge function is being proxy using three-tiered increasing block tariff (IBT). The altered revenue function is useful to give an indication on whether any changes in the power consumption distribution and tariff charges will give positive or negative impact to the economy. The methodology used for this framework begins by defining the revenue to be a function of power consumption distribution and tariff charge function. Then, the proportion of household consumption and tariff charge function is derived within certain interval of electricity power. Any changes in those proportion are conjectured to contribute towards changes in revenue function. Thus, these changes can potentially give an indication on whether the changes in power consumption distribution and tariff charge function are giving positive or negative impact on TNB revenue. Based on the finding of this study, major changes on tariff charge function seems to affect altered revenue function more than power consumption distribution. However, the paper concludes that power consumption distribution and tariff charge function can influence TNB revenue to some great extent.

Providing Effective Access to Shared Resources: A COIN Approach

NASA Technical Reports Server (NTRS)

Airiau, Stephane; Wolpert, David H.

2004-01-01

Managers of systems of shared resources typically have many separate goals. Examples are efficient utilization of the resources among its users and ensuring no user s satisfaction in the system falls below a preset minimal level. Since such goals will usually conflict with one another, either implicitly or explicitly the manager must determine the relative importance of the goals, encapsulating that into an overall utility function rating the possible behaviors of the entire system. Here we demonstrate a distributed, robust, and adaptive way to optimize that overall function. Our approach is to interpose adaptive agents between each user and the system, where each such agent is working to maximize its own private utility function. In turn, each such agent's function should be both relatively easy for the agent to learn to optimize, and "aligned" with the overall utility function of the system manager - an overall function that is based on but in general different from the satisfaction functions of the individual users. To ensure this we enhance the Collective INtelligence (COIN) framework to incorporate user satisfaction functions in the overall utility function of the system manager and accordingly in the associated private utility functions assigned to the users agents. We present experimental evaluations of different COIN-based private utility functions and demonstrate that those COIN-based functions outperform some natural alternatives.

Providing Effective Access to Shared Resources: A COIN Approach

NASA Technical Reports Server (NTRS)

Airiau, Stephane; Wolpert, David H.; Sen, Sandip; Tumer, Kagan

2003-01-01

Managers of systems of shared resources typically have many separate goals. Examples are efficient utilization of the resources among its users and ensuring no user's satisfaction in the system falls below a preset minimal level. Since such goals will usually conflict with one another, either implicitly or explicitly the manager must determine the relative importance of the goals, encapsulating that into an overall utility function rating the possible behaviors of the entire system. Here we demonstrate a distributed, robust, and adaptive way to optimize that overall function. Our approach is to interpose adaptive agents between each user and the system, where each such agent is working to maximize its own private utility function. In turn, each such agent's function should be both relatively easy for the agent to learn to optimize, and 'aligned' with the overall utility function of the system manager - an overall function that is based on but in general different from the satisfaction functions of the individual users. To ensure this we enhance the COllective INtelligence (COIN) framework to incorporate user satisfaction functions in the overall utility function of the system manager and accordingly in the associated private utility functions assigned to the users agents. We present experimental evaluations of different COIN-based private utility functions and demonstrate that those COIN-based functions outperform some natural alternatives.

Characterization and prediction of chemical functions and weight fractions in consumer products.

PubMed

Isaacs, Kristin K; Goldsmith, Michael-Rock; Egeghy, Peter; Phillips, Katherine; Brooks, Raina; Hong, Tao; Wambaugh, John F

2016-01-01

Assessing exposures from the thousands of chemicals in commerce requires quantitative information on the chemical constituents of consumer products. Unfortunately, gaps in available composition data prevent assessment of exposure to chemicals in many products. Here we propose filling these gaps via consideration of chemical functional role. We obtained function information for thousands of chemicals from public sources and used a clustering algorithm to assign chemicals into 35 harmonized function categories (e.g., plasticizers, antimicrobials, solvents). We combined these functions with weight fraction data for 4115 personal care products (PCPs) to characterize the composition of 66 different product categories (e.g., shampoos). We analyzed the combined weight fraction/function dataset using machine learning techniques to develop quantitative structure property relationship (QSPR) classifier models for 22 functions and for weight fraction, based on chemical-specific descriptors (including chemical properties). We applied these classifier models to a library of 10196 data-poor chemicals. Our predictions of chemical function and composition will inform exposure-based screening of chemicals in PCPs for combination with hazard data in risk-based evaluation frameworks. As new information becomes available, this approach can be applied to other classes of products and the chemicals they contain in order to provide essential consumer product data for use in exposure-based chemical prioritization.

Prediction of Chemical Function: Model Development and ...

EPA Pesticide Factsheets

The United States Environmental Protection Agency’s Exposure Forecaster (ExpoCast) project is developing both statistical and mechanism-based computational models for predicting exposures to thousands of chemicals, including those in consumer products. The high-throughput (HT) screening-level exposures developed under ExpoCast can be combined with HT screening (HTS) bioactivity data for the risk-based prioritization of chemicals for further evaluation. The functional role (e.g. solvent, plasticizer, fragrance) that a chemical performs can drive both the types of products in which it is found and the concentration in which it is present and therefore impacting exposure potential. However, critical chemical use information (including functional role) is lacking for the majority of commercial chemicals for which exposure estimates are needed. A suite of machine-learning based models for classifying chemicals in terms of their likely functional roles in products based on structure were developed. This effort required collection, curation, and harmonization of publically-available data sources of chemical functional use information from government and industry bodies. Physicochemical and structure descriptor data were generated for chemicals with function data. Machine-learning classifier models for function were then built in a cross-validated manner from the descriptor/function data using the method of random forests. The models were applied to: 1) predict chemi

Plate/shell structure topology optimization of orthotropic material for buckling problem based on independent continuous topological variables

NASA Astrophysics Data System (ADS)

Ye, Hong-Ling; Wang, Wei-Wei; Chen, Ning; Sui, Yun-Kang

2017-10-01

The purpose of the present work is to study the buckling problem with plate/shell topology optimization of orthotropic material. A model of buckling topology optimization is established based on the independent, continuous, and mapping method, which considers structural mass as objective and buckling critical loads as constraints. Firstly, composite exponential function (CEF) and power function (PF) as filter functions are introduced to recognize the element mass, the element stiffness matrix, and the element geometric stiffness matrix. The filter functions of the orthotropic material stiffness are deduced. Then these filter functions are put into buckling topology optimization of a differential equation to analyze the design sensitivity. Furthermore, the buckling constraints are approximately expressed as explicit functions with respect to the design variables based on the first-order Taylor expansion. The objective function is standardized based on the second-order Taylor expansion. Therefore, the optimization model is translated into a quadratic program. Finally, the dual sequence quadratic programming (DSQP) algorithm and the global convergence method of moving asymptotes algorithm with two different filter functions (CEF and PF) are applied to solve the optimal model. Three numerical results show that DSQP&CEF has the best performance in the view of structural mass and discretion.

Relationship between bony tunnel and knee function in patients after patellar dislocation triple surgeries—a CT-based study

NASA Astrophysics Data System (ADS)

Qin, Le; Li, Mei; Yao, Weiwu; Shen, Ji

2017-01-01

We aimed to assess the CT-based bony tunnel valuations and their correlation with knee function after patellar dislocation triple surgeries. A retrospective study was performed on 66 patients (70 knees) who underwent patellar dislocation triple surgeries. The surgery was MPFL reconstruction primarily, combined with lateral retinaculum release and tibial tubercle osteotomy. CT examinations were performed to determine the femoral tunnel position, along with the patellar and femoral tunnel width 3 days and more than 1 year after operation for follow-up. Functional evaluation based on Kujala and Lysholm scores was also implemented. We compared tunnel width of the first and last examinations and correlated femoral tunnel position of the last examination with knee function. At the last follow-up, femoral tunnel position in the anterior-posterior direction was moderately correlated with knee function. Femoral tunnel position in the proximal-distal direction was not associated with postoperative knee function. Patellar and femoral tunnel width increased significantly at the last follow-up. However, no significant functional difference was found between patients with and without femoral tunnel enlargement. Our results suggested that the tunnel malposition in anterior-posterior position based on CT was related to impaired knee function during the follow-ups.

Functional MRI registration with tissue-specific patch-based functional correlation tensors.

PubMed

Zhou, Yujia; Zhang, Han; Zhang, Lichi; Cao, Xiaohuan; Yang, Ru; Feng, Qianjin; Yap, Pew-Thian; Shen, Dinggang

2018-06-01

Population studies of brain function with resting-state functional magnetic resonance imaging (rs-fMRI) rely on accurate intersubject registration of functional areas. This is typically achieved through registration using high-resolution structural images with more spatial details and better tissue contrast. However, accumulating evidence has suggested that such strategy cannot align functional regions well because functional areas are not necessarily consistent with anatomical structures. To alleviate this problem, a number of registration algorithms based directly on rs-fMRI data have been developed, most of which utilize functional connectivity (FC) features for registration. However, most of these methods usually extract functional features only from the thin and highly curved cortical grey matter (GM), posing great challenges to accurate estimation of whole-brain deformation fields. In this article, we demonstrate that additional useful functional features can also be extracted from the whole brain, not restricted to the GM, particularly the white-matter (WM), for improving the overall functional registration. Specifically, we quantify local anisotropic correlation patterns of the blood oxygenation level-dependent (BOLD) signals using tissue-specific patch-based functional correlation tensors (ts-PFCTs) in both GM and WM. Functional registration is then performed by integrating the features from different tissues using the multi-channel large deformation diffeomorphic metric mapping (mLDDMM) algorithm. Experimental results show that our method achieves superior functional registration performance, compared with conventional registration methods. © 2018 Wiley Periodicals, Inc.

Prior knowledge based mining functional modules from Yeast PPI networks with gene ontology

PubMed Central

2010-01-01

Background In the literature, there are fruitful algorithmic approaches for identification functional modules in protein-protein interactions (PPI) networks. Because of accumulation of large-scale interaction data on multiple organisms and non-recording interaction data in the existing PPI database, it is still emergent to design novel computational techniques that can be able to correctly and scalably analyze interaction data sets. Indeed there are a number of large scale biological data sets providing indirect evidence for protein-protein interaction relationships. Results The main aim of this paper is to present a prior knowledge based mining strategy to identify functional modules from PPI networks with the aid of Gene Ontology. Higher similarity value in Gene Ontology means that two gene products are more functionally related to each other, so it is better to group such gene products into one functional module. We study (i) to encode the functional pairs into the existing PPI networks; and (ii) to use these functional pairs as pairwise constraints to supervise the existing functional module identification algorithms. Topology-based modularity metric and complex annotation in MIPs will be used to evaluate the identified functional modules by these two approaches. Conclusions The experimental results on Yeast PPI networks and GO have shown that the prior knowledge based learning methods perform better than the existing algorithms. PMID:21172053

Local gravity field modeling using spherical radial basis functions and a genetic algorithm

NASA Astrophysics Data System (ADS)

Mahbuby, Hany; Safari, Abdolreza; Foroughi, Ismael

2017-05-01

Spherical Radial Basis Functions (SRBFs) can express the local gravity field model of the Earth if they are parameterized optimally on or below the Bjerhammar sphere. This parameterization is generally defined as the shape of the base functions, their number, center locations, bandwidths, and scale coefficients. The number/location and bandwidths of the base functions are the most important parameters for accurately representing the gravity field; once they are determined, the scale coefficients can then be computed accordingly. In this study, the point-mass kernel, as the simplest shape of SRBFs, is chosen to evaluate the synthesized free-air gravity anomalies over the rough area in Auvergne and GNSS/Leveling points (synthetic height anomalies) are used to validate the results. A two-step automatic approach is proposed to determine the optimum distribution of the base functions. First, the location of the base functions and their bandwidths are found using the genetic algorithm; second, the conjugate gradient least squares method is employed to estimate the scale coefficients. The proposed methodology shows promising results. On the one hand, when using the genetic algorithm, the base functions do not need to be set to a regular grid and they can move according to the roughness of topography. In this way, the models meet the desired accuracy with a low number of base functions. On the other hand, the conjugate gradient method removes the bias between derived quasigeoid heights from the model and from the GNSS/leveling points; this means there is no need for a corrector surface. The numerical test on the area of interest revealed an RMS of 0.48 mGal for the differences between predicted and observed gravity anomalies, and a corresponding 9 cm for the differences in GNSS/leveling points.

Normalized knee-extension strength or leg-press power after fast-track total knee arthroplasty: which measure is most closely associated with performance-based and self-reported function?

PubMed

Aalund, Peter K; Larsen, Kristian; Hansen, Torben B; Bandholm, Thomas

2013-02-01

To investigate which of the 2 muscle-impairment measures for the operated leg, normalized knee extension strength or leg press power, was most closely associated with performance-based and self-reported measures of function shortly after total knee arthroplasty (TKA). Cross-sectional, exploratory study. Laboratory at a regional hospital. Individuals (N=39) with an average age ± SD of 65.5±10.3 years, who all had unilateral TKA 28 days prior. None. The patients performed maximal isometric knee extensions and dynamic leg presses to determine their body-mass normalized knee extension strength and leg press power, respectively. The 10-meter fast speed walking- and 30-second chair stand tests were used to determine performance-based function, while the Western Ontario and McMaster Universities Osteoarthritis Index and Oxford Knee Scores were used to determine self-reported function. Normalized leg press power was more closely associated with both performance-based (r=.82, P<.001) and self-reported (r=.48, P=.002) measures of function compared with normalized knee extension strength (r=.51, P=.001 and r=.39, P=.015, respectively). Normalized leg press power was more closely associated with both performance-based and self-reported function early after TKA than normalized knee extension strength. It may be explained by the fact that performance-based measures of function are typically closed kinetic chain tasks, such as walking or rising from a chair, and self-reported measures of function typically include questions that address perceived difficulty with performing these same tasks. Copyright © 2013 American Congress of Rehabilitation Medicine. Published by Elsevier Inc. All rights reserved.

Optimization for high-dose-rate brachytherapy of cervical cancer with adaptive simulated annealing and gradient descent.

PubMed

Yao, Rui; Templeton, Alistair K; Liao, Yixiang; Turian, Julius V; Kiel, Krystyna D; Chu, James C H

2014-01-01

To validate an in-house optimization program that uses adaptive simulated annealing (ASA) and gradient descent (GD) algorithms and investigate features of physical dose and generalized equivalent uniform dose (gEUD)-based objective functions in high-dose-rate (HDR) brachytherapy for cervical cancer. Eight Syed/Neblett template-based cervical cancer HDR interstitial brachytherapy cases were used for this study. Brachytherapy treatment plans were first generated using inverse planning simulated annealing (IPSA). Using the same dwell positions designated in IPSA, plans were then optimized with both physical dose and gEUD-based objective functions, using both ASA and GD algorithms. Comparisons were made between plans both qualitatively and based on dose-volume parameters, evaluating each optimization method and objective function. A hybrid objective function was also designed and implemented in the in-house program. The ASA plans are higher on bladder V75% and D2cc (p=0.034) and lower on rectum V75% and D2cc (p=0.034) than the IPSA plans. The ASA and GD plans are not significantly different. The gEUD-based plans have higher homogeneity index (p=0.034), lower overdose index (p=0.005), and lower rectum gEUD and normal tissue complication probability (p=0.005) than the physical dose-based plans. The hybrid function can produce a plan with dosimetric parameters between the physical dose-based and gEUD-based plans. The optimized plans with the same objective value and dose-volume histogram could have different dose distributions. Our optimization program based on ASA and GD algorithms is flexible on objective functions, optimization parameters, and can generate optimized plans comparable with IPSA. Copyright © 2014 American Brachytherapy Society. Published by Elsevier Inc. All rights reserved.

Requirements for Predictive Density Functional Theory Methods for Heavy Materials Equation of State

NASA Astrophysics Data System (ADS)

Mattsson, Ann E.; Wills, John M.

2012-02-01

The difficulties in experimentally determining the Equation of State of actinide and lanthanide materials has driven the development of many computational approaches with varying degree of empiricism and predictive power. While Density Functional Theory (DFT) based on the Schr"odinger Equation (possibly with relativistic corrections including the scalar relativistic approach) combined with local and semi-local functionals has proven to be a successful and predictive approach for many materials, it is not giving enough accuracy, or even is a complete failure, for the actinides. To remedy this failure both an improved fundamental description based on the Dirac Equation (DE) and improved functionals are needed. Based on results obtained using the appropriate fundamental approach of DFT based on the DE we discuss the performance of available semi-local functionals, the requirements for improved functionals for actinide/lanthanide materials, and the similarities in how functionals behave in transition metal oxides. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

An ecologically valid performance-based social functioning assessment battery for schizophrenia.

PubMed

Shi, Chuan; He, Yi; Cheung, Eric F C; Yu, Xin; Chan, Raymond C K

2013-12-30

Psychiatrists pay more attention to the social functioning outcome of schizophrenia nowadays. How to evaluate the real world function among schizophrenia is a challenging task due to culture difference, there is no such kind of instrument in terms of the Chinese setting. This study aimed to report the validation of an ecologically valid performance-based everyday functioning assessment for schizophrenia, namely the Beijing Performance-based Functional Ecological Test (BJ-PERFECT). Fifty community-dwelling adults with schizophrenia and 37 healthy controls were recruited. Fifteen of the healthy controls were re-tested one week later. All participants were administered the University of California, San Diego, Performance-based Skill Assessment-Brief version (UPSA-B) and the MATRICS Consensus Cognitive Battery (MCCB). The finalized assessment included three subdomains: transportation, financial management and work ability. The test-retest and inter-rater reliabilities were good. The total score significantly correlated with the UPSA-B. The performance of individuals with schizophrenia was significantly more impaired than healthy controls, especially in the domain of work ability. Among individuals with schizophrenia, functional outcome was influenced by premorbid functioning, negative symptoms and neurocognition such as processing speed, visual learning and attention/vigilance. © 2013 Elsevier Ireland Ltd. All rights reserved.

Distinct and shared cognitive functions mediate event- and time-based prospective memory impairment in normal ageing

PubMed Central

Gonneaud, Julie; Kalpouzos, Grégoria; Bon, Laetitia; Viader, Fausto; Eustache, Francis; Desgranges, Béatrice

2011-01-01

Prospective memory (PM) is the ability to remember to perform an action at a specific point in the future. Regarded as multidimensional, PM involves several cognitive functions that are known to be impaired in normal aging. In the present study, we set out to investigate the cognitive correlates of PM impairment in normal aging. Manipulating cognitive load, we assessed event- and time-based PM, as well as several cognitive functions, including executive functions, working memory and retrospective episodic memory, in healthy subjects covering the entire adulthood. We found that normal aging was characterized by PM decline in all conditions and that event-based PM was more sensitive to the effects of aging than time-based PM. Whatever the conditions, PM was linked to inhibition and processing speed. However, while event-based PM was mainly mediated by binding and retrospective memory processes, time-based PM was mainly related to inhibition. The only distinction between high- and low-load PM cognitive correlates lays in an additional, but marginal, correlation between updating and the high-load PM condition. The association of distinct cognitive functions, as well as shared mechanisms with event- and time-based PM confirms that each type of PM relies on a different set of processes. PMID:21678154

Mobile-Based Applications and Functionalities for Self-Management of People Living with HIV.

PubMed

Mehraeen, Esmaeil; Safdari, Reza; Mohammadzadeh, Niloofar; Seyedalinaghi, Seyed Ahmad; Forootan, Siavash; Mohraz, Minoo

2018-01-01

Due to the chronicity of HIV/AIDS and the increased number of people living with HIV (PLWH), these people need the innovative and practical approaches to take advantage of high-quality healthcare services. The objectives of this scoping review were to identify the mobile-based applications and functionalities for self-management of people living with HIV. We conducted a comprehensive search of PubMed, Scopus, Science direct, Web of Science and Embase databases for literature published from 2010 to 2017. Screening, data abstraction, and methodological quality assessment were done in duplicate. Our search identified 10 common mobile-based applications and 8 functionalities of these applications for self-management of people living with HIV. According to the findings, "text-messaging" and "reminder" applications were more addressed in reviewed articles. Moreover, the results indicated that "medication adherence" was the common functionality of mobile-based applications for PLWH. Inclusive evidence supports the use of text messaging as a mobile-based functionality to improve medication adherence and motivational messaging. Future mobile-based applications in the healthcare industry should address additional practices such as online chatting, social conversations, physical activity intervention, and supply chain management.

Gene function prediction based on Gene Ontology Hierarchy Preserving Hashing.

PubMed

Zhao, Yingwen; Fu, Guangyuan; Wang, Jun; Guo, Maozu; Yu, Guoxian

2018-02-23

Gene Ontology (GO) uses structured vocabularies (or terms) to describe the molecular functions, biological roles, and cellular locations of gene products in a hierarchical ontology. GO annotations associate genes with GO terms and indicate the given gene products carrying out the biological functions described by the relevant terms. However, predicting correct GO annotations for genes from a massive set of GO terms as defined by GO is a difficult challenge. To combat with this challenge, we introduce a Gene Ontology Hierarchy Preserving Hashing (HPHash) based semantic method for gene function prediction. HPHash firstly measures the taxonomic similarity between GO terms. It then uses a hierarchy preserving hashing technique to keep the hierarchical order between GO terms, and to optimize a series of hashing functions to encode massive GO terms via compact binary codes. After that, HPHash utilizes these hashing functions to project the gene-term association matrix into a low-dimensional one and performs semantic similarity based gene function prediction in the low-dimensional space. Experimental results on three model species (Homo sapiens, Mus musculus and Rattus norvegicus) for interspecies gene function prediction show that HPHash performs better than other related approaches and it is robust to the number of hash functions. In addition, we also take HPHash as a plugin for BLAST based gene function prediction. From the experimental results, HPHash again significantly improves the prediction performance. The codes of HPHash are available at: http://mlda.swu.edu.cn/codes.php?name=HPHash. Copyright © 2018 Elsevier Inc. All rights reserved.

Neuropsychological predictors of performance-based measures of functional capacity and social skills in individuals with severe mental illness.

PubMed

Mahmood, Zanjbeel; Burton, Cynthia Z; Vella, Lea; Twamley, Elizabeth W

2018-04-13

Neuropsychological abilities may underlie successful performance of everyday functioning and social skills. We aimed to determine the strongest neuropsychological predictors of performance-based functional capacity and social skills performance across the spectrum of severe mental illness (SMI). Unemployed outpatients with SMI (schizophrenia, bipolar disorder, or major depression; n = 151) were administered neuropsychological (expanded MATRICS Consensus Cognitive Battery), functional capacity (UCSD Performance-Based Skills Assessment-Brief; UPSA-B), and social skills (Social Skills Performance Assessment; SSPA) assessments. Bivariate correlations between neuropsychological performance and UPSA-B and SSPA total scores showed that most neuropsychological tests were significantly associated with each performance-based measure. Forward entry stepwise regression analyses were conducted entering education, diagnosis, symptom severity, and neuropsychological performance as predictors of functional capacity and social skills. Diagnosis, working memory, sustained attention, and category and letter fluency emerged as significant predictors of functional capacity, in a model that explained 43% of the variance. Negative symptoms, sustained attention, and letter fluency were significant predictors of social skill performance, in a model explaining 35% of the variance. Functional capacity is positively associated with neuropsychological functioning, but diagnosis remains strongly influential, with mood disorder participants outperforming those with psychosis. Social skill performance appears to be positively associated with sustained attention and verbal fluency regardless of diagnosis; however, negative symptom severity strongly predicts social skills performance. Improving neuropsychological functioning may improve psychosocial functioning in people with SMI. Published by Elsevier Ltd.

Interference of functional monomers with polymerization efficiency of adhesives.

PubMed

Hanabusa, Masao; Yoshihara, Kumiko; Yoshida, Yasuhiro; Okihara, Takumi; Yamamoto, Takatsugu; Momoi, Yasuko; Van Meerbeek, Bart

2016-04-01

The degree of conversion (DC) of camphorquinone/amine-based adhesives is affected by acidic functional monomers as a result of inactivation of the amine co-initiator through an acid-base reaction. During bonding, functional monomers of self-etch adhesives chemically interact with hydroxyapatite (HAp). Here, we tested in how far the latter interaction of functional monomers with HAp counteracts the expected reduction in DC of camphorquinone/amine-based adhesives. The DC of three experimental adhesive formulations, containing either of the two functional monomers [10-methacryloyloxydecyl dihydrogen phosphate (10-MDP) or 4-methacryloxyethyl trimellitic acid anhydride (4-META)] or no functional monomer (no-FM; control), was measured with and without HAp powder added to the adhesive formulations. Both the variables 'functional monomer' and 'HAp' were found to be significant, with the functional monomer reducing the DC and HAp counteracting this effect. It is concluded that the functional monomers 10-MDP and 4-META interfere with the polymerization efficiency of adhesives. This interference is less prominent in the presence of HAp, which would clinically correspond to when these two functional monomers of the adhesive simultaneously interact with HAp in tooth tissue. © 2016 Eur J Oral Sci.

Protein function prediction using neighbor relativity in protein-protein interaction network.

PubMed

Moosavi, Sobhan; Rahgozar, Masoud; Rahimi, Amir

2013-04-01

There is a large gap between the number of discovered proteins and the number of functionally annotated ones. Due to the high cost of determining protein function by wet-lab research, function prediction has become a major task for computational biology and bioinformatics. Some researches utilize the proteins interaction information to predict function for un-annotated proteins. In this paper, we propose a novel approach called "Neighbor Relativity Coefficient" (NRC) based on interaction network topology which estimates the functional similarity between two proteins. NRC is calculated for each pair of proteins based on their graph-based features including distance, common neighbors and the number of paths between them. In order to ascribe function to an un-annotated protein, NRC estimates a weight for each neighbor to transfer its annotation to the unknown protein. Finally, the unknown protein will be annotated by the top score transferred functions. We also investigate the effect of using different coefficients for various types of functions. The proposed method has been evaluated on Saccharomyces cerevisiae and Homo sapiens interaction networks. The performance analysis demonstrates that NRC yields better results in comparison with previous protein function prediction approaches that utilize interaction network. Copyright © 2012 Elsevier Ltd. All rights reserved.

A fish-based diet intervention improves endothelial function in postmenopausal women with type 2 diabetes mellitus: a randomized crossover trial.

PubMed

Kondo, Keiko; Morino, Katsutaro; Nishio, Yoshihiko; Kondo, Motoyuki; Nakao, Keiko; Nakagawa, Fumiyuki; Ishikado, Atsushi; Sekine, Osamu; Yoshizaki, Takeshi; Kashiwagi, Atsunori; Ugi, Satoshi; Maegawa, Hiroshi

2014-07-01

The beneficial effects of fish and n-3 polyunsaturated fatty acids (PUFAs) consumption on atherosclerosis have been reported in numerous epidemiological studies. However, to the best of our knowledge, the effects of a fish-based diet intervention on endothelial function have not been investigated. Therefore, we studied these effects in postmenopausal women with type 2 diabetes mellitus (T2DM). Twenty-three postmenopausal women with T2DM were assigned to two four-week periods of either a fish-based diet (n-3 PUFAs ≧ 3.0 g/day) or a control diet in a randomized crossover design. Endothelial function was measured with reactive hyperemia using strain-gauge plethysmography and compared with the serum levels of fatty acids and their metabolites. Endothelial function was determined with peak forearm blood flow (Peak), duration of reactive hyperemia (Duration) and flow debt repayment (FDR). A fish-based dietary intervention improved Peak by 63.7%, Duration by 27.9% and FDR by 70.7%, compared to the control diet. Serum n-3 PUFA levels increased after the fish-based diet period and decreased after the control diet, compared with the baseline (1.49 vs. 0.97 vs. 1.19 mmol/l, p < 0.0001). There was no correlation between serum n-3 PUFA levels and endothelial function. An increased ratio of epoxyeicosatrienoic acid/dihydroxyeicosatrienoic acid was observed after a fish-based diet intervention, possibly due to the inhibition of the activity of soluble epoxide hydrolase. A fish-based dietary intervention improves endothelial function in postmenopausal women with T2DM. Dissociation between the serum n-3 PUFA concentration and endothelial function suggests that the other factors may contribute to this phenomenon. Copyright © 2014 Elsevier Inc. All rights reserved.

Efficient fractal-based mutation in evolutionary algorithms from iterated function systems

NASA Astrophysics Data System (ADS)

Salcedo-Sanz, S.; Aybar-Ruíz, A.; Camacho-Gómez, C.; Pereira, E.

2018-03-01

In this paper we present a new mutation procedure for Evolutionary Programming (EP) approaches, based on Iterated Function Systems (IFSs). The new mutation procedure proposed consists of considering a set of IFS which are able to generate fractal structures in a two-dimensional phase space, and use them to modify a current individual of the EP algorithm, instead of using random numbers from different probability density functions. We test this new proposal in a set of benchmark functions for continuous optimization problems. In this case, we compare the proposed mutation against classical Evolutionary Programming approaches, with mutations based on Gaussian, Cauchy and chaotic maps. We also include a discussion on the IFS-based mutation in a real application of Tuned Mass Dumper (TMD) location and optimization for vibration cancellation in buildings. In both practical cases, the proposed EP with the IFS-based mutation obtained extremely competitive results compared to alternative classical mutation operators.

Non-invasive Imaging based Detection and Mapping of Brain Oxidative Stress and its Correlation with Cognitive Functions

DTIC Science & Technology

2017-05-14

AFRL-AFOSR-JP-TR-2017-0052 Non-invasive Imaging based Detection and Mapping of Brain Oxidative Stress and its Correlation with Cognative Functions...invasive Imaging based Detection and Mapping of Brain Oxidative Stress and its Correlation with Cognative Functions 5a.  CONTRACT NUMBER 5b.  GRANT...SUPPLEMENTARY NOTES 14. ABSTRACT Brain stress level measurement (non-invasively) in quantitative term is very helpful to correlate with various

Non invasive Imaging based Detection and Mapping of Brain Oxidative Stress and its Correlation with Cognative Functions

DTIC Science & Technology

2017-05-14

AFRL-AFOSR-JP-TR-2017-0052 Non-invasive Imaging based Detection and Mapping of Brain Oxidative Stress and its Correlation with Cognative Functions...invasive Imaging based Detection and Mapping of Brain Oxidative Stress and its Correlation with Cognative Functions 5a.  CONTRACT NUMBER 5b.  GRANT...SUPPLEMENTARY NOTES 14. ABSTRACT Brain stress level measurement (non-invasively) in quantitative term is very helpful to correlate with various

Enhanced dispersion of boron nitride nanosheets in aqueous media by using bile acid-based surfactants

NASA Astrophysics Data System (ADS)

Chae, Ari; Park, Soo-Jin; Min, Byunggak; In, Insik

2018-01-01

Facile noncovalent surface functionalization of hydroxylated boron nitride nanosheet (BNNS-OH) was attempted through the sonication-assisted exfoliation of h-BN in aqueous media in the presence of bile acid-based surfactants such as sodium cholic acid (SC) or sodium deoxycholic acid (SDC), resulting in SC- or SDC-BNNS-OH dispersion with high up to 2 mg ml-1 and enhanced dispersion stability due to the increased negative zeta potential. While prepared SC-BNNS-OH revealed multi-layered BNNS structures, the large lateral sizes of hundreds nanometers and clear h-BN lattice structures are very promising for the preparation and application of water-processable BNNS-based nanomaterials. It is regarded that noncovalent functionalization of BNNS-OH based on σ-π interaction between with σ-rich bile acid-based amphiphiles and π-rich BNNS is very effective to formulate multi-functional BNNS-based nanomaterials or hybrids that can be utilized in various applications where both the pristine properties of BNNS and the extra functions are simultaneously required.

Evaluating the Effects of Function-Based Interventions With Deaf or Hard-of-Hearing Students.

PubMed

Gann, Candace J; Gaines, Sarah E; Antia, Shirin D; Umbreit, John; Liaupsin, Carl J

2015-07-01

This study examined the effectiveness of function-based interventions with students who are deaf or hard of hearing (D/HH). The participants were 3 elementary-aged males attending a center school for the deaf who exhibited chronic off-task behaviors throughout the school day. This study was conducted across 2 phases: (a) a descriptive functional behavior assessment (FBA) was conducted for each participant and (b) individualized function-based interventions were developed based on the results of the FBAs, followed by the implementation of the interventions in each classroom using a single-subject, ABAB reversal design. The function-based interventions significantly improved each participant's on-task behavior in his classroom environment. Furthermore, social validity ratings by each teacher revealed that the interventions were effective, easy to implement, and appropriate for each participant. Implications for application of the procedures used in this study with the D/HH population, limitations, and directions for future research are discussed. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Building School District Capacity to Conduct Functional Behavioral Assessment

ERIC Educational Resources Information Center

Strickland-Cohen, M. Kathleen; Kennedy, Patrick C.; Berg, Tricia A.; Bateman, Lisa J.; Horner, Robert H.

2016-01-01

For decades, research has shown that function-based support is effective in reducing the frequency and severity of problematic student behaviors. One way for schools and districts to implement these supports effectively is by building local capacity to intervene with function-based interventions at the first signs of persistent problem behavior…

Functional Competency Development Model for Academic Personnel Based on International Professional Qualification Standards in Computing Field

ERIC Educational Resources Information Center

Tumthong, Suwut; Piriyasurawong, Pullop; Jeerangsuwan, Namon

2016-01-01

This research proposes a functional competency development model for academic personnel based on international professional qualification standards in computing field and examines the appropriateness of the model. Specifically, the model consists of three key components which are: 1) functional competency development model, 2) blended training…

Preschool children with lower executive function may be more vulnerable to emotional-based eating in the absence of hunger

USDA-ARS?s Scientific Manuscript database

Decreased executive function has been linked to unhealthy eating behaviors and obesity in older children and adults, however little is known about this relationship in young children. A pilot project in a research-based preschool was conducted to examine the relationships between executive function...

Functionalized graphene hydrogel-based high-performance supercapacitors.

PubMed

Xu, Yuxi; Lin, Zhaoyang; Huang, Xiaoqing; Wang, Yang; Huang, Yu; Duan, Xiangfeng

2013-10-25

Functionalized graphene hydrogels are prepared by a one-step low-temperature reduction process and exhibit ultrahigh specific capacitances and excellent cycling stability in the aqueous electrolyte. Flexible solid-state supercapacitors based on functionalized graphene hydrogels are demonstrated with superior capacitive performances and extraordinary mechanical flexibility. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Novel function of polyaniline for biological environments: Cultivation of paramecium in the presence of polyaniline

NASA Astrophysics Data System (ADS)

Goto, Hiromasa

2014-03-01

The reduced form of polyaniline (PANI, emeraldine base) functions as water purification to extend the lives of paramecia. The emeraldine base can absorb discharged waste from the planktons such as nitrogenous compounds and salts. This is a new function of π-conjugated polymers for micro-organisms.

Bacillus subtilis-based direct-fed microbials augment macrophage function in broiler chickens

USDA-ARS?s Scientific Manuscript database

The present study was conducted to evaluate the function of Bacillus subtilis-based direct-fed microbials (DFMs) on macrophage functions, i.e., nitric oxide (NO) production and phagocytosis in broiler chickens. DFMs used in this study were eight single strains designated as Bs2084, LSSAO1, 3AP4, Bs1...

MATLAB-Based Program for Teaching Autocorrelation Function and Noise Concepts

ERIC Educational Resources Information Center

Jovanovic Dolecek, G.

2012-01-01

An attractive MATLAB-based tool for teaching the basics of autocorrelation function and noise concepts is presented in this paper. This tool enhances traditional in-classroom lecturing. The demonstrations of the tool described here highlight the description of the autocorrelation function (ACF) in a general case for wide-sense stationary (WSS)…

Nucleophilic substitution reaction for post-functionalization of polyoxometalates

DOE PAGES

Yin, Panchao; Li, Qiang; Zhang, Jin; ...

2015-07-06

In this study, a hexamolybdate-based organic inorganic hybrid molecule containing a chloralkane fragment is synthesized and its Cl atom can be substituted by iodine and nitrate through nucleophilic substitution reactions in high yields, which provide a post-functionalization protocol to bring in various additional functional groups into polyoxometalate-based hybrid materials under mild conditions.

SAR Processing Based On Two-Dimensional Transfer Function

NASA Technical Reports Server (NTRS)

Chang, Chi-Yung; Jin, Michael Y.; Curlander, John C.

1994-01-01

Exact transfer function, ETF, is two-dimensional transfer function that constitutes basis of improved frequency-domain-convolution algorithm for processing synthetic-aperture-radar, SAR data. ETF incorporates terms that account for Doppler effect of motion of radar relative to scanned ground area and for antenna squint angle. Algorithm based on ETF outperforms others.

What Attributes Determine Severity of Function in Autism? A Web-Based Survey of Stakeholders

ERIC Educational Resources Information Center

Di Rezze, Briano; Rosenbaum, Peter; Zwaigenbaum, Lonnie

2012-01-01

Service providers and researchers in autism spectrum disorders (ASD) are challenged to categorize clinical variation in function. Classification systems for children with cerebral palsy have enabled clinicians and families to describe levels of function. A web-based survey engaged international ASD stakeholders to advise on considerations of…

Implementation and Validation of Trial-Based Functional Analyses in Public Elementary School Settings

ERIC Educational Resources Information Center

Lloyd, Blair P.; Wehby, Joseph H.; Weaver, Emily S.; Goldman, Samantha E.; Harvey, Michelle N.; Sherlock, Daniel R.

2015-01-01

Although functional analysis (FA) remains the standard for identifying the function of problem behavior for students with developmental disabilities, traditional FA procedures are typically costly in terms of time, resources, and perceived risks. Preliminary research suggests that trial-based FA may be a less costly alternative. The purpose of…

Functional Assessment Leading to a Behavior Plan for Transition Times at School.

ERIC Educational Resources Information Center

Dooley, Pamela; Wilczenski, Felicia L.; Torem, Christopher

This paper outlines a case study based upon the functional assessment of a pre-school child's aggressive and disruptive behaviors, revealing difficulties with transitions from one activity to another at school. Antecedent conditions and functional communication were addressed in the behavior plan using a schedule board based on the Picture…

Do Functional Behavioral Assessments Improve Intervention Effectiveness for Students Diagnosed with ADHD? A Single-Subject Meta-Analysis

ERIC Educational Resources Information Center

Miller, Faith G.; Lee, David L.

2013-01-01

The primary purpose of this quantitative synthesis of single-subject research was to investigate the relative effectiveness of function-based and non-function-based behavioral interventions for students diagnosed with attention-deficit/hyperactivity disorder. In addition, associations between various participant, assessment, and intervention…

Function-Based Approach to Designing an Instructional Environment

ERIC Educational Resources Information Center

Park, Kristy; Pinkelman, Sarah

2017-01-01

Teachers are faced with the challenge of selecting interventions that are most likely to be effective and best matched to the function of problem behavior. This article will define aspects of the instructional environment and describe a decision-making logic to select environmental variables. A summary of commonly used function-based interventions…

Effectiveness of Home-Based Exercises Without Supervision by Physical Therapists for Patients With Early-Stage Amyotrophic Lateral Sclerosis: A Pilot Study.

PubMed

Kitano, Kosuke; Asakawa, Takashi; Kamide, Naoto; Yorimoto, Keisuke; Yoneda, Masaki; Kikuchi, Yutaka; Sawada, Makoto; Komori, Tetsuo

2018-03-31

To verify the effects of structured home-based exercises without supervision by a physical therapist in patients with early-stage amyotrophic lateral sclerosis (ALS). A historical controlled study that is part of a multicenter collaborative study. Rehabilitation departments at general hospitals and outpatient clinics with a neurology department. Patients (N=21) with ALS were enrolled and designated as the home-based exercise (Home-EX) group, and they performed unsupervised home-based exercises. As a control group, 84 patients with ALS who underwent supervised exercise with a physical therapist for 6 months were extracted from a database of patients with ALS and matched with the Home-EX group in terms of their basic attributes and clinical features. The Home-EX group was instructed to perform structured home-based exercises without supervision by a physical therapist that consisted of muscle stretching, muscle training, and functional training for 6 months. The primary outcome was the score on the ALS Functional Rating Scale-Revised (ALSFRS-R), which is composed of 3 domains: bulbar function, limb function, and respiratory function. The score ranges from 0 to 48 points, with a higher score indicating better function. In the Home-EX group, 15 patients completed the home-based exercises for 6 months, and 6 patients dropped out because of medical reasons or disease progression. No adverse events were reported. The Home-EX group was found to have a significantly higher respiratory function subscore and total score on the ALSFRS-R than the control group at follow-up (P<.001 and P<.05, respectively). Structured home-based exercises without supervision by a physical therapist could be used to alleviate functional deterioration in patients with early-stage ALS. Copyright © 2018 American Congress of Rehabilitation Medicine. Published by Elsevier Inc. All rights reserved.

On one-dimensional stretching functions for finite-difference calculations. [computational fluid dynamics

NASA Technical Reports Server (NTRS)

Vinokur, M.

1979-01-01

The class of one-dimensional stretching functions used in finite-difference calculations is studied. For solutions containing a highly localized region of rapid variation, simple criteria for a stretching function are derived using a truncation error analysis. These criteria are used to investigate two types of stretching functions. One is an interior stretching function, for which the location and slope of an interior clustering region are specified. The simplest such function satisfying the criteria is found to be one based on the inverse hyperbolic sine. The other type of function is a two-sided stretching function, for which the arbitrary slopes at the two ends of the one-dimensional interval are specified. The simplest such general function is found to be one based on the inverse tangent.

Random matrix theory for analyzing the brain functional network in attention deficit hyperactivity disorder

NASA Astrophysics Data System (ADS)

Wang, Rong; Wang, Li; Yang, Yong; Li, Jiajia; Wu, Ying; Lin, Pan

2016-11-01

Attention deficit hyperactivity disorder (ADHD) is the most common childhood neuropsychiatric disorder and affects approximately 6 -7 % of children worldwide. Here, we investigate the statistical properties of undirected and directed brain functional networks in ADHD patients based on random matrix theory (RMT), in which the undirected functional connectivity is constructed based on correlation coefficient and the directed functional connectivity is measured based on cross-correlation coefficient and mutual information. We first analyze the functional connectivity and the eigenvalues of the brain functional network. We find that ADHD patients have increased undirected functional connectivity, reflecting a higher degree of linear dependence between regions, and increased directed functional connectivity, indicating stronger causality and more transmission of information among brain regions. More importantly, we explore the randomness of the undirected and directed functional networks using RMT. We find that for ADHD patients, the undirected functional network is more orderly than that for normal subjects, which indicates an abnormal increase in undirected functional connectivity. In addition, we find that the directed functional networks are more random, which reveals greater disorder in causality and more chaotic information flow among brain regions in ADHD patients. Our results not only further confirm the efficacy of RMT in characterizing the intrinsic properties of brain functional networks but also provide insights into the possibilities RMT offers for improving clinical diagnoses and treatment evaluations for ADHD patients.

Graphene-based room-temperature implementation of a modified Deutsch-Jozsa quantum algorithm.

PubMed

Dragoman, Daniela; Dragoman, Mircea

2015-12-04

We present an implementation of a one-qubit and two-qubit modified Deutsch-Jozsa quantum algorithm based on graphene ballistic devices working at room temperature. The modified Deutsch-Jozsa algorithm decides whether a function, equivalent to the effect of an energy potential distribution on the wave function of ballistic charge carriers, is constant or not, without measuring the output wave function. The function need not be Boolean. Simulations confirm that the algorithm works properly, opening the way toward quantum computing at room temperature based on the same clean-room technologies as those used for fabrication of very-large-scale integrated circuits.

Predicting hand function in older adults: evaluations of grip strength, arm curl strength, and manual dexterity.

PubMed

Liu, Chiung-Ju; Marie, Deana; Fredrick, Aaron; Bertram, Jessica; Utley, Kristen; Fess, Elaine Ewing

2017-08-01

Hand function is critical for independence in activities of daily living for older adults. The purpose of this study was to examine how grip strength, arm curl strength, and manual dexterous coordination contributed to time-based versus self-report assessment of hand function in community-dwelling older adults. Adults aged ≥60 years without low vision or neurological disorders were recruited. Purdue Pegboard Test, Jamar hand dynamometer, 30-second arm curl test, Jebsen-Taylor Hand Function Test, and the Late-Life Function and Disability Instrument were administered to assess manual dexterous coordination, grip strength, arm curl strength, time-based hand function, and self-report of hand function, respectively. Eighty-four adults (mean age = 72 years) completed the study. Hierarchical multiple regressions show that older adults with better arm curl strength (β = -.25, p < .01) and manual dexterous coordination (β = -.52, p < .01) performed better on the time-based hand function test. In comparison, older adults with better grip strength (β = .40, p < .01), arm curl strength (β = .23, p < .05), and manual dexterous coordination (β = .23, p < .05) were associated with better self-report of upper extremity function. The relationship between grip strength and hand function may be test-specific. Grip strength becomes a significant factor when the test requires grip strength to successfully complete the test tasks. Arm curl strength independently contributed to hand function in both time-based and self-report assessments, indicating that strength of extrinsic muscles of the hand are essential for hand function.

On One-Dimensional Stretching Functions for Finite-Difference Calculations

NASA Technical Reports Server (NTRS)

Vinokur, M.

1980-01-01

The class of one dimensional stretching function used in finite difference calculations is studied. For solutions containing a highly localized region of rapid variation, simple criteria for a stretching function are derived using a truncation error analysis. These criteria are used to investigate two types of stretching functions. One is an interior stretching function, for which the location and slope of an interior clustering region are specified. The simplest such function satisfying the criteria is found to be one based on the inverse hyperbolic sine. The other type of function is a two sided stretching function, for which the arbitrary slopes at the two ends of the one dimensional interval are specified. The simplest such general function is found to be one based on the inverse tangent. The general two sided function has many applications in the construction of finite difference grids.

Massively parallel sparse matrix function calculations with NTPoly

NASA Astrophysics Data System (ADS)

Dawson, William; Nakajima, Takahito

2018-04-01

We present NTPoly, a massively parallel library for computing the functions of sparse, symmetric matrices. The theory of matrix functions is a well developed framework with a wide range of applications including differential equations, graph theory, and electronic structure calculations. One particularly important application area is diagonalization free methods in quantum chemistry. When the input and output of the matrix function are sparse, methods based on polynomial expansions can be used to compute matrix functions in linear time. We present a library based on these methods that can compute a variety of matrix functions. Distributed memory parallelization is based on a communication avoiding sparse matrix multiplication algorithm. OpenMP task parallellization is utilized to implement hybrid parallelization. We describe NTPoly's interface and show how it can be integrated with programs written in many different programming languages. We demonstrate the merits of NTPoly by performing large scale calculations on the K computer.

[The establishment, development and application of classification approach of freshwater phytoplankton based on the functional group: a review].

PubMed

Yang, Wen; Zhu, Jin-Yong; Lu, Kai-Hong; Wan, Li; Mao, Xiao-Hua

2014-06-01

Appropriate schemes for classification of freshwater phytoplankton are prerequisites and important tools for revealing phytoplanktonic succession and studying freshwater ecosystems. An alternative approach, functional group of freshwater phytoplankton, has been proposed and developed due to the deficiencies of Linnaean and molecular identification in ecological applications. The functional group of phytoplankton is a classification scheme based on autoecology. In this study, the theoretical basis and classification criterion of functional group (FG), morpho-functional group (MFG) and morphology-based functional group (MBFG) were summarized, as well as their merits and demerits. FG was considered as the optimal classification approach for the aquatic ecology research and aquatic environment evaluation. The application status of FG was introduced, with the evaluation standards and problems of two approaches to assess water quality on the basis of FG, index methods of Q and QR, being briefly discussed.

Proposed method to construct Boolean functions with maximum possible annihilator immunity

NASA Astrophysics Data System (ADS)

Goyal, Rajni; Panigrahi, Anupama; Bansal, Rohit

2017-07-01

Nonlinearity and Algebraic(annihilator) immunity are two core properties of a Boolean function because optimum values of Annihilator Immunity and nonlinearity are required to resist fast algebraic attack and differential cryptanalysis respectively. For a secure cypher system, Boolean function(S-Boxes) should resist maximum number of attacks. It is possible if a Boolean function has optimal trade-off among its properties. Before constructing Boolean functions, we fixed the criteria of our constructions based on its properties. In present work, our construction is based on annihilator immunity and nonlinearity. While keeping above facts in mind,, we have developed a multi-objective evolutionary approach based on NSGA-II and got the optimum value of annihilator immunity with good bound of nonlinearity. We have constructed balanced Boolean functions having the best trade-off among balancedness, Annihilator immunity and nonlinearity for 5, 6 and 7 variables by the proposed method.

Characterizing Bonding Patterns in Diradicals and Triradicals by Density-Based Wave Function Analysis: A Uniform Approach.

PubMed

Orms, Natalie; Rehn, Dirk R; Dreuw, Andreas; Krylov, Anna I

2018-02-13

Density-based wave function analysis enables unambiguous comparisons of the electronic structure computed by different methods and removes ambiguity of orbital choices. We use this tool to investigate the performance of different spin-flip methods for several prototypical diradicals and triradicals. In contrast to previous calibration studies that focused on energy gaps between high- and low spin-states, we focus on the properties of the underlying wave functions, such as the number of effectively unpaired electrons. Comparison of different density functional and wave function theory results provides insight into the performance of the different methods when applied to strongly correlated systems such as polyradicals. We show that canonical molecular orbitals for species like large copper-containing diradicals fail to correctly represent the underlying electronic structure due to highly non-Koopmans character, while density-based analysis of the same wave function delivers a clear picture of the bonding pattern.

Evidence-based Assessment of Cognitive Functioning in Pediatric Psychology

PubMed Central

Brown, Ronald T.; Cavanagh, Sarah E.; Vess, Sarah F.; Segall, Mathew J.

2008-01-01

Objective To review the evidence base for measures of cognitive functioning frequently used within the field of pediatric psychology. Methods From a list of 47 measures identified by the Society of Pediatric Psychology (Division 54) Evidence-Based Assessment Task Force Workgroup, 27 measures were included in the review. Measures were organized, reviewed, and evaluated according to general domains of functioning (e.g., attention/executive functioning, memory). Results Twenty-two of 27 measures reviewed demonstrated psychometric properties that met “Well-established” criteria as set forth by the Assessment Task Force. Psychometric properties were strongest for measures of general cognitive ability and weakest for measures of visual-motor functioning and attention. Conclusions We report use of “Well-established” measures of overall cognitive functioning, nonverbal intelligence, academic achievement, language, and memory and learning. For several specific tests in the domains of visual-motor functioning and attention, additional psychometric data are needed for measures to meet criteria as “Well established.” PMID:18194973

Development and assessment of healthy properties of meat and meat products designed as functional foods.

PubMed

Olmedilla-Alonso, Begoña; Jiménez-Colmenero, Francisco; Sánchez-Muniz, Francisco J

2013-12-01

This review deals with the two major aspects to be considered in the context of meat-based functional foods and human health. One involves the different strategies used to improve (increase or reduce) the presence of bioactive (healthy and unhealthy) compounds in meat and meat products in order to develop potential meat-based functional foods; these strategies are basically concerned with animal production practices, meat processing and storage, distribution and consumption conditions. Since the link between the consumption of those foods and their potentially beneficial effects (improving health and/or reducing the risk of several chronic diseases) needs to be demonstrated scientifically, the second aspect considered is related to intervention studies to examine the functional capacity of meat-based potentially functional foods in humans, discussing how the functionality of a food can be assessed in terms of its effects on health in relation to both target body functions and risk factors. Copyright © 2013 Elsevier Ltd. All rights reserved.

Joint representation of consistent structural and functional profiles for identification of common cortical landmarks.

PubMed

Zhang, Shu; Zhao, Yu; Jiang, Xi; Shen, Dinggang; Liu, Tianming

2018-06-01

In the brain mapping field, there have been significant interests in representation of structural/functional profiles to establish structural/functional landmark correspondences across individuals and populations. For example, from the structural perspective, our previous studies have identified hundreds of consistent DICCCOL (dense individualized and common connectivity-based cortical landmarks) landmarks across individuals and populations, each of which possess consistent DTI-derived fiber connection patterns. From the functional perspective, a large collection of well-characterized HAFNI (holistic atlases of functional networks and interactions) networks based on sparse representation of whole-brain fMRI signals have been identified in our prior studies. However, due to the remarkable variability of structural and functional architectures in the human brain, it is challenging for earlier studies to jointly represent the connectome-scale structural and functional profiles for establishing a common cortical architecture which can comprehensively encode both structural and functional characteristics across individuals. To address this challenge, we propose an effective computational framework to jointly represent the structural and functional profiles for identification of consistent and common cortical landmarks with both structural and functional correspondences across different brains based on DTI and fMRI data. Experimental results demonstrate that 55 structurally and functionally common cortical landmarks can be successfully identified.

Impact of Sofosbuvir-Based Regimens for the Treatment of Hepatitis C After Liver Transplant on Renal Function: Results of a Canadian National Retrospective Study.

PubMed

Faisal, Nabiha; Bilodeau, Marc; Aljudaibi, Bandar; Hirch, Geri; Yoshida, Eric M; Hussaini, Trana; Ghali, Maged P; Congly, Stephen E; Ma, Mang M; Lilly, Leslie B

2018-04-04

We assessed the impact of sofosbuvir-based regimens on renal function in liver transplant recipients with recurrent hepatitis C virus and the role of renal function on the efficacy and safety of these regimens. In an expanded pan-Canadian cohort, 180 liver transplant recipients were treated with sofosbuvir-based regimens for hepatitis C virus recurrence from January 2014 to May 2015. Mean age was 58 ± 6.85 years, and 50% had F3/4 fibrosis. Patients were stratified into 4 groups based on baseline estimated glomerular filtration rate (calculated by the Modification of Diet in Renal Disease formula): < 30, 30 to 45, 46 to 60, and > 60 mL/min/173 m2. The primary outcome was posttreatment changes in renal function from baseline. Secondary outcomes included sustained virologic response at 12 weeks posttreatment and anemia-related and serious adverse events. Posttreatment renal function was improved in most patients (58%). Renal function declined in 22% of patients, which was more marked in those with estimated glomerular filtration rate < 30 mL/min/173 m2, advanced cirrhosis (P = .05), and aggressive hepatitis C virus/fibrosing cholestatic hepatitis (P < .05). High rates (80%-88%) of sustained virologic response at 12 weeks posttreatment were seen across all renal function strata. Cirrhotic patients with glomerular filtration rates < 30 mL/min/173 m2 had sustained virologic response rates at 12 weeks posttreatment comparable to the overall patient group. Rates of anemia-related adverse events and transfusion requirements increased across decreasing estimated glomerular filtration rate groups, with notably more occurrences with ribavirin-based regimens. Sofosbuvir-based regimens improved overall renal function in liver transplant recipients, with sustained virologic response, suggesting an association of subclinical hepatitis C virus-related renal disease. Sustained virologic response rates at 12 weeks posttreatment (80%-88%) were comparable regardless of baseline renal function but lower in cirrhosis.

Resting-State Functional Connectivity-Based Biomarkers and Functional MRI-Based Neurofeedback for Psychiatric Disorders: A Challenge for Developing Theranostic Biomarkers.

PubMed

Yamada, Takashi; Hashimoto, Ryu-Ichiro; Yahata, Noriaki; Ichikawa, Naho; Yoshihara, Yujiro; Okamoto, Yasumasa; Kato, Nobumasa; Takahashi, Hidehiko; Kawato, Mitsuo

2017-10-01

Psychiatric research has been hampered by an explanatory gap between psychiatric symptoms and their neural underpinnings, which has resulted in poor treatment outcomes. This situation has prompted us to shift from symptom-based diagnosis to data-driven diagnosis, aiming to redefine psychiatric disorders as disorders of neural circuitry. Promising candidates for data-driven diagnosis include resting-state functional connectivity MRI (rs-fcMRI)-based biomarkers. Although biomarkers have been developed with the aim of diagnosing patients and predicting the efficacy of therapy, the focus has shifted to the identification of biomarkers that represent therapeutic targets, which would allow for more personalized treatment approaches. This type of biomarker (i.e., "theranostic biomarker") is expected to elucidate the disease mechanism of psychiatric conditions and to offer an individualized neural circuit-based therapeutic target based on the neural cause of a condition. To this end, researchers have developed rs-fcMRI-based biomarkers and investigated a causal relationship between potential biomarkers and disease-specific behavior using functional MRI (fMRI)-based neurofeedback on functional connectivity. In this review, we introduce a recent approach for creating a theranostic biomarker, which consists mainly of 2 parts: (1) developing an rs-fcMRI-based biomarker that can predict diagnosis and/or symptoms with high accuracy, and (2) the introduction of a proof-of-concept study investigating the relationship between normalizing the biomarker and symptom changes using fMRI-based neurofeedback. In parallel with the introduction of recent studies, we review rs-fcMRI-based biomarker and fMRI-based neurofeedback, focusing on the technological improvements and limitations associated with clinical use. © The Author 2017. Published by Oxford University Press on behalf of CINP.

Resting-State Functional Connectivity-Based Biomarkers and Functional MRI-Based Neurofeedback for Psychiatric Disorders: A Challenge for Developing Theranostic Biomarkers

PubMed Central

Yamada, Takashi; Hashimoto, Ryu-ichiro; Yahata, Noriaki; Ichikawa, Naho; Yoshihara, Yujiro; Okamoto, Yasumasa; Kato, Nobumasa; Takahashi, Hidehiko

2017-01-01

Abstract Psychiatric research has been hampered by an explanatory gap between psychiatric symptoms and their neural underpinnings, which has resulted in poor treatment outcomes. This situation has prompted us to shift from symptom-based diagnosis to data-driven diagnosis, aiming to redefine psychiatric disorders as disorders of neural circuitry. Promising candidates for data-driven diagnosis include resting-state functional connectivity MRI (rs-fcMRI)-based biomarkers. Although biomarkers have been developed with the aim of diagnosing patients and predicting the efficacy of therapy, the focus has shifted to the identification of biomarkers that represent therapeutic targets, which would allow for more personalized treatment approaches. This type of biomarker (i.e., “theranostic biomarker”) is expected to elucidate the disease mechanism of psychiatric conditions and to offer an individualized neural circuit-based therapeutic target based on the neural cause of a condition. To this end, researchers have developed rs-fcMRI-based biomarkers and investigated a causal relationship between potential biomarkers and disease-specific behavior using functional MRI (fMRI)-based neurofeedback on functional connectivity. In this review, we introduce a recent approach for creating a theranostic biomarker, which consists mainly of 2 parts: (1) developing an rs-fcMRI-based biomarker that can predict diagnosis and/or symptoms with high accuracy, and (2) the introduction of a proof-of-concept study investigating the relationship between normalizing the biomarker and symptom changes using fMRI-based neurofeedback. In parallel with the introduction of recent studies, we review rs-fcMRI-based biomarker and fMRI-based neurofeedback, focusing on the technological improvements and limitations associated with clinical use. PMID:28977523

Probability of the moiré effect in barrier and lenticular autostereoscopic 3D displays.

PubMed

Saveljev, Vladimir; Kim, Sung-Kyu

2015-10-05

The probability of the moiré effect in LCD displays is estimated as a function of angle based on the experimental data; a theoretical function (node spacing) is proposed basing on the distance between nodes. Both functions are close to each other. The connection between the probability of the moiré effect and the Thomae's function is also found. The function proposed in this paper can be used in the minimization of the moiré effect in visual displays, especially in autostereoscopic 3D displays.

Determining object orientation with a hierarchical database of binary synthetic discriminant function filters

NASA Technical Reports Server (NTRS)

Reid, Max B.; Ma, Paul W.; Downie, John D.

1990-01-01

An optical correlation-based system is demonstrated which recognizes an object and determines its angular orientation by traversing a hierarchical data base of binary filters. The data-base architecture is made possible by the development of binary synthetic discriminant function filters.

Form or function: Does focusing on body functionality protect women from body dissatisfaction when viewing media images?

PubMed

Mulgrew, Kate E; Tiggemann, Marika

2018-01-01

We examined whether shifting young women's ( N =322) attention toward functionality components of media-portrayed idealized images would protect against body dissatisfaction. Image type was manipulated via images of models in either an objectified body-as-object form or active body-as-process form; viewing focus was manipulated via questions about the appearance or functionality of the models. Social comparison was examined as a moderator. Negative outcomes were most pronounced within the process-related conditions (body-as-process images or functionality viewing focus) and for women who reported greater functionality comparison. Results suggest that functionality-based depictions, reflections, and comparisons may actually produce worse outcomes than those based on appearance.

Systematic prediction of gene function in Arabidopsis thaliana using a probabilistic functional gene network

PubMed Central

Hwang, Sohyun; Rhee, Seung Y; Marcotte, Edward M; Lee, Insuk

2012-01-01

AraNet is a functional gene network for the reference plant Arabidopsis and has been constructed in order to identify new genes associated with plant traits. It is highly predictive for diverse biological pathways and can be used to prioritize genes for functional screens. Moreover, AraNet provides a web-based tool with which plant biologists can efficiently discover novel functions of Arabidopsis genes (http://www.functionalnet.org/aranet/). This protocol explains how to conduct network-based prediction of gene functions using AraNet and how to interpret the prediction results. Functional discovery in plant biology is facilitated by combining candidate prioritization by AraNet with focused experimental tests. PMID:21886106

Influence of thyroid function on glomerular filtration rate and other estimates of kidney function in two pediatric patients.

PubMed

Uemura, Osamu; Iwata, Naoyuki; Nagai, Takuhito; Yamakawa, Satoshi; Hibino, Satoshi; Yamamoto, Masaki; Nakano, Masaru; Tanaka, Kazuki

2018-05-01

To determine the optimal method of evaluating kidney function in patients with thyroid dysfunction, this study compared the estimated glomerular filtration rate derived from serum creatinine, cystatin C, or β2-microglobulin with inulin or creatinine clearance in two pediatric patients, one with hypothyroidism and the other with hyperthyroidism. It was observed that the kidney function decreased in a hypothyroid child and enhanced in a hyperthyroid child, with their kidney function becoming normalized by treatment with drugs, which normalized their thyroid function. Kidney function cannot be accurately evaluated using cystatin C-based or β2-microglobulin-based estimated glomerular filtration rate in patients with thyroid dysfunction, as these tests overestimated glomerular filtration rate in a patient with hypothyroidism and underestimated glomerular filtration rate in a patient with hyperthyroidism, perhaps through a metabolic rate-mediated mechanism. In both our patients, 24-h urinary creatinine secretion was identical before and after treatment, suggesting that creatinine production is not altered in patients with thyroid dysfunction. Therefore, kidney function in patients with thyroid dysfunction should be evaluated using creatinine-based estimated glomerular filtration rate.

Yager’s ranking method for solving the trapezoidal fuzzy number linear programming

NASA Astrophysics Data System (ADS)

Karyati; Wutsqa, D. U.; Insani, N.

2018-03-01

In the previous research, the authors have studied the fuzzy simplex method for trapezoidal fuzzy number linear programming based on the Maleki’s ranking function. We have found some theories related to the term conditions for the optimum solution of fuzzy simplex method, the fuzzy Big-M method, the fuzzy two-phase method, and the sensitivity analysis. In this research, we study about the fuzzy simplex method based on the other ranking function. It is called Yager's ranking function. In this case, we investigate the optimum term conditions. Based on the result of research, it is found that Yager’s ranking function is not like Maleki’s ranking function. Using the Yager’s function, the simplex method cannot work as well as when using the Maleki’s function. By using the Yager’s function, the value of the subtraction of two equal fuzzy numbers is not equal to zero. This condition makes the optimum table of the fuzzy simplex table is undetected. As a result, the simplified fuzzy simplex table becomes stopped and does not reach the optimum solution.

Comparison of Magnetic Resonance Imaging-based vocal tract area functions obtained from the same speaker in 1994 and 2002

PubMed Central

Story, Brad H.

2008-01-01

A new set of area functions for vowels has been obtained with Magnetic Resonance Imaging (MRI) from the same speaker as that previously reported in 1996 [Story, Titze, & Hoffman, JASA, 100, 537–554 (1996)]. The new area functions were derived from image data collected in 2002, whereas the previously reported area functions were based on MR images obtained in 1994. When compared, the new area function sets indicated a tendency toward a constricted pharyngeal region and expanded oral cavity relative to the previous set. Based on calculated formant frequencies and sensitivity functions, these morphological differences were shown to have the primary acoustic effect of systematically shifting the second formant (F2) downward in frequency. Multiple instances of target vocal tract shapes from a specific speaker provide additional sampling of the possible area functions that may be produced during speech production. This may be of benefit for understanding intra-speaker variability in vowel production and for further development of speech synthesizers and speech models that utilize area function information. PMID:18177162

Development of fluorescent probes based on protection-deprotection of the key functional groups for biological imaging.

PubMed

Tang, Yonghe; Lee, Dayoung; Wang, Jiaoliang; Li, Guanhan; Yu, Jinghua; Lin, Weiying; Yoon, Juyoung

2015-08-07

Recently, the strategy of protection-deprotection of functional groups has been widely employed to design fluorescent probes, as the protection-deprotection of functional groups often induces a marked change in electronic properties. Significant advances have been made in the development of analyte-responsive fluorescent probes based on the protection-deprotection strategy. In this tutorial review, we highlight the representative examples of small-molecule based fluorescent probes for bioimaging, which are operated via the protection-deprotection of key functional groups such as aldehyde, hydroxyl, and amino functional groups reported from 2010 to 2014. The discussion includes the general protection-deprotection methods for aldehyde, hydroxyl, or amino groups, as well as the design strategies, sensing mechanisms, and deprotection modes of the representative fluorescent imaging probes applied to bio-imaging.

Silk Materials Functionalized via Genetic Engineering for Biomedical Applications.

PubMed

Deptuch, Tomasz; Dams-Kozlowska, Hanna

2017-12-12

The great mechanical properties, biocompatibility and biodegradability of silk-based materials make them applicable to the biomedical field. Genetic engineering enables the construction of synthetic equivalents of natural silks. Knowledge about the relationship between the structure and function of silk proteins enables the design of bioengineered silks that can serve as the foundation of new biomaterials. Furthermore, in order to better address the needs of modern biomedicine, genetic engineering can be used to obtain silk-based materials with new functionalities. Sequences encoding new peptides or domains can be added to the sequences encoding the silk proteins. The expression of one cDNA fragment indicates that each silk molecule is related to a functional fragment. This review summarizes the proposed genetic functionalization of silk-based materials that can be potentially useful for biomedical applications.

Epidemiology, clinical characteristics, and associations for symptom-based Rome IV functional dyspepsia in adults in the USA, Canada, and the UK: a cross-sectional population-based study.

PubMed

Aziz, Imran; Palsson, Olafur S; Törnblom, Hans; Sperber, Ami D; Whitehead, William E; Simrén, Magnus

2018-04-01

The population prevalence, clinical characteristics, and associations for Rome IV functional dyspepsia are not known. Following the publication of the Rome IV criteria for functional gastrointestinal disorders, we aimed to assess the prevalence, characteristics, and associations for symptom-based Rome IV functional dyspepsia in adults across the USA, Canada, and the UK. We sent an internet-based cross-sectional health survey to adults in the general population of three English-speaking countries: the USA, Canada, and the UK. We used quota-based sampling to generate demographically balanced and population-representative samples. Individuals were invited to complete an online questionnaire on general health, without mention that the purpose of this survey was to examine gastrointestinal symptoms. We excluded participants who failed two attention-test questions or were excessively inconsistent on the three gastrointestinal questions that were presented twice in the survey for this particular purpose. The survey enquired about demographics, health-care visits, medications, somatisation, quality of life, and symptom-based criteria for Rome IV functional dyspepsia as well as for irritable bowel syndrome (IBS) and functional heartburn. We made subsequent comparisons between participants with Rome IV functional dyspepsia and controls without dyspepsia. The primary objective was to identify participants who fulfilled symptom-based criteria for Rome IV functional dyspepsia and categorise them into postprandial distress syndrome, epigastric pain syndrome, or overlapping subtypes. 6300 general population adults completed the health survey; 2100 each from the USA, Canada, and the UK. 369 responses were deemed inconsistent, leaving data for 5931 adults. Rome IV functional dyspepsia was significantly more prevalent in the USA (232 [12%] of 1949) than in Canada (167 [8%] of 1988) and the UK (152 [8%] of 1994; p<0·0001). The subtype distribution was 61% postprandial distress syndrome, 18% epigastric pain syndrome, and 21% overlapping variant with both syndromes; this pattern was similar across the countries. Participants with functional dyspepsia had significantly greater health impairment and health-care usage than those without dyspepsia. Participants with the overlapping variant showed greater somatisation and poorer quality-of-life scores than did individuals with either postprandial distress syndrome or epigastric pain syndrome alone. In multivariate analysis, independent factors associated with all functional dyspepsia subtypes included worsening quality of life and the presence of symptoms compatible with functional heartburn and IBS, with functional heartburn and IBS having the strongest association with overlapping postprandial distress syndrome and epigastric pain syndrome. Notably, somatisation showed a positive association with postprandial distress syndrome and the overlapping variant, and use of antidepressants showed a negative association with postprandial distress syndrome. Approximately 10% of the adult population fulfils symptom-based criteria for Rome IV functional dyspepsia and incurs considerable associated health impairment. The functional dyspepsia subtypes show differing associations, suggesting differences in pathophysiological processes or influences. The Rome Foundation, the US National Institute of Diabetes and Digestive and Kidney Diseases, the Swedish Medical Research Council, AFA Insurance, Ferring Pharmaceuticals, and the Faculty of Medicine, University of Gothenburg, Gothenburg, Sweden. Copyright © 2018 Elsevier Ltd. All rights reserved.

Predictors of performance-based measures of instrumental activities of daily living in nondemented patients with Parkinson's disease.

PubMed

Pirogovsky, Eva; Martinez-Hannon, Mercedes; Schiehser, Dawn M; Lessig, Stephanie L; Song, David D; Litvan, Irene; Filoteo, J Vincent

2013-01-01

Few studies have examined instrumental activities of daily living (iADLs) in nondemented Parkinson's disease (PD), and the majority of these studies have used report-based measures, which can have limited validity. The present study had two main goals: (a) to examine the performance of nondemented PD patients on two performance-based measures of iADLs, which are considered more objective functional measures, and (b) to examine the cognitive, motor, and psychiatric correlates of iADL impairment in PD. Ninety-eight nondemented PD patients and 47 healthy older adults were administered performance-based measures that assess the ability to manage medications (Medication Management Ability Assessment) and finances (University of California, San Diego, UCSD, Performance-based Skills Assessment), the Mattis Dementia Rating Scale to assess global cognitive functioning, the Unified Parkinson's Disease Rating Scale Part III to assess motor symptom severity, and the Geriatric Depression Scale to assess depressive symptoms. Nondemented PD patients demonstrated significantly impaired scores relative to the healthy comparison group on the performance-based measure of financial management, but there were no significant group differences in medication management. Global cognitive functioning, motor severity, and depressive symptoms did not correlate with scores on either of the functional measures, except for a small correlation between depressive symptoms and financial management. The two performance-based measures of iADL functioning did not correlate with one another. These findings suggest that medication and financial management may not be predicted based on global cognitive functioning and that iADLs may not be represented by a single construct. Furthermore, these findings suggest the potential need for a multidimensional approach to assessing iADLs.

Base-age invariance and inventory projections

Treesearch

C. J. Cieszewski; R. L. Bailey; B. E. Borders; G. H. Brister; B. D. Shiver

2000-01-01

One of the most important functions of forest inventory is to facilitate management decisions towards forest sustainability based on inventory projections into the future. Therefore, most forest inventories are used for predicting future states of the forests, in modern forestry the most common methods used in inventory projections are based on implicit functions...

Comparison of penalty functions on a penalty approach to mixed-integer optimization

NASA Astrophysics Data System (ADS)

Francisco, Rogério B.; Costa, M. Fernanda P.; Rocha, Ana Maria A. C.; Fernandes, Edite M. G. P.

2016-06-01

In this paper, we present a comparative study involving several penalty functions that can be used in a penalty approach for globally solving bound mixed-integer nonlinear programming (bMIMLP) problems. The penalty approach relies on a continuous reformulation of the bMINLP problem by adding a particular penalty term to the objective function. A penalty function based on the `erf' function is proposed. The continuous nonlinear optimization problems are sequentially solved by the population-based firefly algorithm. Preliminary numerical experiments are carried out in order to analyze the quality of the produced solutions, when compared with other penalty functions available in the literature.

Functional Groups Based on Leaf Physiology: Are they Spatially and Temporally Robust?

NASA Technical Reports Server (NTRS)

Foster, Tammy E.; Brooks, J. Renee; Quincy, Charles (Technical Monitor)

2002-01-01

The functional grouping hypothesis, which suggests that complexity in function can be simplified by grouping species with similar responses, was tested in the Florida scrub habitat. Functional groups were identified based on how species in fire maintained FL scrub function in terms of carbon, water and nitrogen dynamics. The suite of physiologic parameters measured to determine function included both instantaneous gas exchange measurements obtained from photosynthetic light response curves and integrated measures of function. Using cluster analysis, five distinct physiologically-based functional groups were identified. Using non-parametric multivariate analyses, it was determined that these five groupings were not altered by plot differences or by the three different management regimes; prescribed burn, mechanically treated and burn, and fire-suppressed. The physiological groupings also remained robust between the two years 1999 and 2000. In order for these groupings to be of use for scaling ecosystem processes, there needs to be an easy-to-measure morphological indicator of function. Life form classifications were able to depict the physiological groupings more adequately than either specific leaf area or leaf thickness. THe ability of life forms to depict the groupings was improved by separating the parasitic Ximenia americana from the shrub category.

Questionnaire-based assessment of executive functioning: Case studies.

PubMed

Kronenberger, William G; Castellanos, Irina; Pisoni, David B

2018-01-01

Delays in the development of executive functioning skills are frequently observed in pediatric neuropsychology populations and can have a broad and significant impact on quality of life. As a result, assessment of executive functioning is often relevant for the development of formulations and recommendations in pediatric neuropsychology clinical work. Questionnaire-based measures of executive functioning behaviors in everyday life have unique advantages and complement traditional neuropsychological measures of executive functioning. Two case studies of children with spina bifida are presented to illustrate the clinical use of a new questionnaire measure of executive and learning-related functioning, the Learning, Executive, and Attention Functioning Scale (LEAF). The LEAF emphasizes clinical utility in assessment by incorporating four characteristics: brevity in administration, breadth of additional relevant content, efficiency of scoring and interpretation, and ease of availability for use. LEAF results were consistent with another executive functioning checklist in documenting everyday behavior problems related to working memory, planning, and organization while offering additional breadth of assessment of domains such as attention, processing speed, and novel problem-solving. These case study results demonstrate the clinical utility of questionnaire-based measurement of executive functioning in pediatric neuropsychology and provide a new measure for accomplishing this goal.

Functional identity and diversity of animals predict ecosystem functioning better than species-based indices

PubMed Central

Gagic, Vesna; Bartomeus, Ignasi; Jonsson, Tomas; Taylor, Astrid; Winqvist, Camilla; Fischer, Christina; Slade, Eleanor M.; Steffan-Dewenter, Ingolf; Emmerson, Mark; Potts, Simon G.; Tscharntke, Teja; Weisser, Wolfgang; Bommarco, Riccardo

2015-01-01

Drastic biodiversity declines have raised concerns about the deterioration of ecosystem functions and have motivated much recent research on the relationship between species diversity and ecosystem functioning. A functional trait framework has been proposed to improve the mechanistic understanding of this relationship, but this has rarely been tested for organisms other than plants. We analysed eight datasets, including five animal groups, to examine how well a trait-based approach, compared with a more traditional taxonomic approach, predicts seven ecosystem functions below- and above-ground. Trait-based indices consistently provided greater explanatory power than species richness or abundance. The frequency distributions of single or multiple traits in the community were the best predictors of ecosystem functioning. This implies that the ecosystem functions we investigated were underpinned by the combination of trait identities (i.e. single-trait indices) and trait complementarity (i.e. multi-trait indices) in the communities. Our study provides new insights into the general mechanisms that link biodiversity to ecosystem functioning in natural animal communities and suggests that the observed responses were due to the identity and dominance patterns of the trait composition rather than the number or abundance of species per se. PMID:25567651

A clustering-based graph Laplacian framework for value function approximation in reinforcement learning.

PubMed

Xu, Xin; Huang, Zhenhua; Graves, Daniel; Pedrycz, Witold

2014-12-01

In order to deal with the sequential decision problems with large or continuous state spaces, feature representation and function approximation have been a major research topic in reinforcement learning (RL). In this paper, a clustering-based graph Laplacian framework is presented for feature representation and value function approximation (VFA) in RL. By making use of clustering-based techniques, that is, K-means clustering or fuzzy C-means clustering, a graph Laplacian is constructed by subsampling in Markov decision processes (MDPs) with continuous state spaces. The basis functions for VFA can be automatically generated from spectral analysis of the graph Laplacian. The clustering-based graph Laplacian is integrated with a class of approximation policy iteration algorithms called representation policy iteration (RPI) for RL in MDPs with continuous state spaces. Simulation and experimental results show that, compared with previous RPI methods, the proposed approach needs fewer sample points to compute an efficient set of basis functions and the learning control performance can be improved for a variety of parameter settings.

Red Fluorescent Carbon Nanoparticle-Based Cell Imaging Probe.

PubMed

Ali, Haydar; Bhunia, Susanta Kumar; Dalal, Chumki; Jana, Nikhil R

2016-04-13

Fluorescent carbon nanoparticle-based probes with tunable visible emission are biocompatible, environment friendly and most suitable for various biomedical applications. However, synthesis of red fluorescent carbon nanoparticles and their transformation into functional nanoparticles are very challenging. Here we report red fluorescent carbon nanoparticle-based nanobioconjugates of <25 nm hydrodynamic size and their application as fluorescent cell labels. Hydrophobic carbon nanoparticles are synthesized via high temperature colloid-chemical approach and transformed into water-soluble functional nanoparticles via coating with amphiphilic polymer followed by covalent linking with desired biomolecules. Following this approach, carbon nanoparticles are functionalized with polyethylene glycol, primary amine, glucose, arginine, histidine, biotin and folic acid. These functional nanoparticles can be excited with blue/green light (i.e., 400-550 nm) to capture their emission spanning from 550 to 750 nm. Arginine and folic acid functionalized nanoparticles have been demonstrated as fluorescent cell labels where blue and green excitation has been used for imaging of labeled cells. The presented method can be extended for the development of carbon nanoparticle-based other bioimaging probes.

ESTABLISHING VERBAL REPERTOIRES IN CHILDREN WITH AUTISM USING FUNCTION-BASED VIDEO MODELING

PubMed Central

Plavnick, Joshua B; Ferreri, Summer J

2011-01-01

Previous research suggests that language-training procedures for children with autism might be enhanced following an assessment of conditions that evoke emerging verbal behavior. The present investigation examined a methodology to teach recognizable mands based on environmental variables known to evoke participants' idiosyncratic communicative responses in the natural environment. An alternating treatments design was used during Experiment 1 to identify the variables that were functionally related to gestures emitted by 4 children with autism. Results showed that gestures functioned as requests for attention for 1 participant and as requests for assistance to obtain a preferred item or event for 3 participants. Video modeling was used during Experiment 2 to compare mand acquisition when video sequences were either related or unrelated to the results of the functional analysis. An alternating treatments within multiple probe design showed that participants repeatedly acquired mands during the function-based condition but not during the nonfunction-based condition. In addition, generalization of the response was observed during the former but not the latter condition. PMID:22219527

Establishing verbal repertoires in children with autism using function-based video modeling.

PubMed

Plavnick, Joshua B; Ferreri, Summer J

2011-01-01

Previous research suggests that language-training procedures for children with autism might be enhanced following an assessment of conditions that evoke emerging verbal behavior. The present investigation examined a methodology to teach recognizable mands based on environmental variables known to evoke participants' idiosyncratic communicative responses in the natural environment. An alternating treatments design was used during Experiment 1 to identify the variables that were functionally related to gestures emitted by 4 children with autism. Results showed that gestures functioned as requests for attention for 1 participant and as requests for assistance to obtain a preferred item or event for 3 participants. Video modeling was used during Experiment 2 to compare mand acquisition when video sequences were either related or unrelated to the results of the functional analysis. An alternating treatments within multiple probe design showed that participants repeatedly acquired mands during the function-based condition but not during the nonfunction-based condition. In addition, generalization of the response was observed during the former but not the latter condition.

Training a General Educator to Use Function-Based Support for Students at Risk for Behavior Disorders

ERIC Educational Resources Information Center

Christensen, Lynette; Renshaw, Tyler L.; Caldarella, Paul; Young, James R.

2012-01-01

Function-based support (FBS) is an intervention strategy for decreasing problem behaviors and increasing replacement behaviors through the use of functional behavioral assessment and behavior support planning. Although FBS has been demonstrated to facilitate positive outcomes for children in a variety of educational settings, it has yet to be…

Training Head Start Teachers to Conduct Trial-Based Functional Analysis of Challenging Behavior

ERIC Educational Resources Information Center

Rispoli, Mandy; Burke, Mack D.; Hatton, Heather; Ninci, Jennifer; Zaini, Samar; Sanchez, Lisa

2015-01-01

Trial-based functional analysis (TBFA) is a procedure for experimentally identifying the function of challenging behavior within applied settings. The purpose of this study was to examine the effects of a TBFA teacher-training package in the context of two Head Start centers implementing programwide positive behavior support (PWPBS). Four Head…

Practitioner Review: Do Performance-Based Measures and Ratings of Executive Function Assess the Same Construct?

ERIC Educational Resources Information Center

Toplak, Maggie E.; West, Richard F.; Stanovich, Keith E.

2013-01-01

Background: Both performance-based and rating measures are commonly used to index executive function in clinical and neuropsychological assessments. They are intended to index the same broad underlying mental construct of executive function. The association between these two types of measures was investigated in the current article. Method and…

Training School Personnel to Identify Interventions Based on Functional Behavioral Assessment

ERIC Educational Resources Information Center

Borgmeier, Chris; Loman, Sheldon L.; Hara, Motoaki; Rodriguez, Billie Jo

2015-01-01

Over 15 years after passage of legislation requiring the use of functional behavioral assessment (FBA) to inform the development of positive behavior support plans (BSPs) in special education, schools are still struggling to implement BSPs based on FBA and the function of behavior. A primary concern is that school teams regularly fail to use…

Power function decay of hydraulic conductivity for a TOPMODEL-based infiltration routine

NASA Astrophysics Data System (ADS)

Wang, Jun; Endreny, Theodore A.; Hassett, James M.

2006-11-01

TOPMODEL rainfall-runoff hydrologic concepts are based on soil saturation processes, where soil controls on hydrograph recession have been represented by linear, exponential, and power function decay with soil depth. Although these decay formulations have been incorporated into baseflow decay and topographic index computations, only the linear and exponential forms have been incorporated into infiltration subroutines. This study develops a power function formulation of the Green and Ampt infiltration equation for the case where the power n = 1 and 2. This new function was created to represent field measurements in the New York City, USA, Ward Pound Ridge drinking water supply area, and provide support for similar sites reported by other researchers. Derivation of the power-function-based Green and Ampt model begins with the Green and Ampt formulation used by Beven in deriving an exponential decay model. Differences between the linear, exponential, and power function infiltration scenarios are sensitive to the relative difference between rainfall rates and hydraulic conductivity. Using a low-frequency 30 min design storm with 4.8 cm h-1 rain, the n = 2 power function formulation allows for a faster decay of infiltration and more rapid generation of runoff. Infiltration excess runoff is rare in most forested watersheds, and advantages of the power function infiltration routine may primarily include replication of field-observed processes in urbanized areas and numerical consistency with power function decay of baseflow and topographic index distributions. Equation development is presented within a TOPMODEL-based Ward Pound Ridge rainfall-runoff simulation. Copyright

WE-AB-202-04: Statistical Evaluation of Lung Function Using 4DCT Ventilation Imaging: Proton Therapy VS IMRT

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

Huang, Q; Zhang, M; Chen, T

Purpose: Variation in function of different lung regions has been ignored so far for conventional lung cancer treatment planning, which may lead to higher risk of radiation induced lung disease. 4DCT based lung ventilation imaging provides a novel yet convenient approach for lung functional imaging as 4DCT is taken as routine for lung cancer treatment. Our work aims to evaluate the impact of accounting for spatial heterogeneity in lung function using 4DCT based lung ventilation imaging for proton and IMRT plans. Methods: Six patients with advanced stage lung cancer of various tumor locations were retrospectively evaluated for the study. Protonmore » and IMRT plans were designed following identical planning objective and constrains for each patient. Ventilation images were calculated from patients’ 4DCT using deformable image registration implemented by Velocity AI software based on Jacobian-metrics. Lung was delineated into two function level regions based on ventilation (low and high functional area). High functional region was defined as lung ventilation greater than 30%. Dose distribution and statistics in different lung function area was calculated for patients. Results: Variation in dosimetric statistics of different function lung region was observed between proton and IMRT plans. In all proton plans, high function lung regions receive lower maximum dose (100.2%–108.9%), compared with IMRT plans (106.4%–119.7%). Interestingly, three out of six proton plans gave higher mean dose by up to 2.2% than IMRT to high function lung region. Lower mean dose (lower by up to 14.1%) and maximum dose (lower by up to 9%) were observed in low function lung for proton plans. Conclusion: A systematic approach was developed to generate function lung ventilation imaging and use it to evaluate plans. This method hold great promise in function analysis of lung during planning. We are currently studying more subjects to evaluate this tool.« less

Computing rates of Markov models of voltage-gated ion channels by inverting partial differential equations governing the probability density functions of the conducting and non-conducting states.

PubMed

Tveito, Aslak; Lines, Glenn T; Edwards, Andrew G; McCulloch, Andrew

2016-07-01

Markov models are ubiquitously used to represent the function of single ion channels. However, solving the inverse problem to construct a Markov model of single channel dynamics from bilayer or patch-clamp recordings remains challenging, particularly for channels involving complex gating processes. Methods for solving the inverse problem are generally based on data from voltage clamp measurements. Here, we describe an alternative approach to this problem based on measurements of voltage traces. The voltage traces define probability density functions of the functional states of an ion channel. These probability density functions can also be computed by solving a deterministic system of partial differential equations. The inversion is based on tuning the rates of the Markov models used in the deterministic system of partial differential equations such that the solution mimics the properties of the probability density function gathered from (pseudo) experimental data as well as possible. The optimization is done by defining a cost function to measure the difference between the deterministic solution and the solution based on experimental data. By evoking the properties of this function, it is possible to infer whether the rates of the Markov model are identifiable by our method. We present applications to Markov model well-known from the literature. Copyright © 2016 The Authors. Published by Elsevier Inc. All rights reserved.

Multiple Types of Memory and Everyday Functional Assessment in Older Adults

PubMed Central

Beaver, Jenna

2017-01-01

Abstract Objective Current proxy measures for assessing everyday functioning (e.g., questionnaires, performance-based measures, and direct observation) show discrepancies in their rating of functional status. The present study investigated the relationship between multiple proxy measures of functional status and content memory (i.e., memory for information), temporal order memory, and prospective memory in an older adult sample. Method A total of 197 community-dwelling older adults who did (n = 45) or did not meet (n = 152) criteria for mild cognitive impairment (MCI), completed six different assessments of functional status (two questionnaires, two performance-based tasks, and two direct observation tasks) as well as experimental measures of content memory, prospective memory, and temporal order memory. Results After controlling for demographics and content memory, the temporal order and prospective memory measures explained a significant amount of variance in all proxy functional status measures. When all variables were entered into the regression analyses, content memory and prospective memory were found to be significant predictors of all measures of functional status, whereas temporal order memory was a significant predictor for the questionnaire and direct observation measures, but not performance-based measures. Conclusion The results suggest that direct observation and questionnaire measures may be able to capture components of everyday functioning that require context and temporal sequencing abilities, such as multi-tasking, that are not as well captured in many current laboratory performance-based measures of functional status. Future research should aim to inform the development and use of maximally effective and valid proxy measures of functional ability. PMID:28334170

Characterization of Microbiota in Children with Chronic Functional Constipation.

PubMed

de Meij, Tim G J; de Groot, Evelien F J; Eck, Anat; Budding, Andries E; Kneepkens, C M Frank; Benninga, Marc A; van Bodegraven, Adriaan A; Savelkoul, Paul H M

2016-01-01

Disruption of the intestinal microbiota is considered an etiological factor in pediatric functional constipation. Scientifically based selection of potential beneficial probiotic strains in functional constipation therapy is not feasible due to insufficient knowledge of microbiota composition in affected subjects. The aim of this study was to describe microbial composition and diversity in children with functional constipation, compared to healthy controls. Fecal samples from 76 children diagnosed with functional constipation according to the Rome III criteria (median age 8.0 years; range 4.2-17.8) were analyzed by IS-pro, a PCR-based microbiota profiling method. Outcome was compared with intestinal microbiota profiles of 61 healthy children (median 8.6 years; range 4.1-17.9). Microbiota dissimilarity was depicted by principal coordinate analysis (PCoA), diversity was calculated by Shannon diversity index. To determine the most discriminative species, cross validated logistic ridge regression was performed. Applying total microbiota profiles (all phyla together) or per phylum analysis, no disease-specific separation was observed by PCoA and by calculation of diversity indices. By ridge regression, however, functional constipation and controls could be discriminated with 82% accuracy. Most discriminative species were Bacteroides fragilis, Bacteroides ovatus, Bifidobacterium longum, Parabacteroides species (increased in functional constipation) and Alistipes finegoldii (decreased in functional constipation). None of the commonly used unsupervised statistical methods allowed for microbiota-based discrimination of children with functional constipation and controls. By ridge regression, however, both groups could be discriminated with 82% accuracy. Optimization of microbiota-based interventions in constipated children warrants further characterization of microbial signatures linked to clinical subgroups of functional constipation.

Iohexol clearance is superior to creatinine-based renal function estimating equations in detecting short-term renal function decline in chronic heart failure.

PubMed

Cvan Trobec, Katja; Kerec Kos, Mojca; von Haehling, Stephan; Anker, Stefan D; Macdougall, Iain C; Ponikowski, Piotr; Lainscak, Mitja

2015-12-01

To compare the performance of iohexol plasma clearance and creatinine-based renal function estimating equations in monitoring longitudinal renal function changes in chronic heart failure (CHF) patients, and to assess the effects of body composition on the equation performance. Iohexol plasma clearance was measured in 43 CHF patients at baseline and after at least 6 months. Simultaneously, renal function was estimated with five creatinine-based equations (four- and six-variable Modification of Diet in Renal Disease, Cockcroft-Gault, Cockcroft-Gault adjusted for lean body mass, Chronic Kidney Disease Epidemiology Collaboration equation) and body composition was assessed using bioimpedance and dual-energy x-ray absorptiometry. Over a median follow-up of 7.5 months (range 6-17 months), iohexol clearance significantly declined (52.8 vs 44.4 mL/[min ×1.73 m2], P=0.001). This decline was significantly higher in patients receiving mineralocorticoid receptor antagonists at baseline (mean decline -22% of baseline value vs -3%, P=0.037). Mean serum creatinine concentration did not change significantly during follow-up and no creatinine-based renal function estimating equation was able to detect the significant longitudinal decline of renal function determined by iohexol clearance. After accounting for body composition, the accuracy of the equations improved, but not their ability to detect renal function decline. Renal function measured with iohexol plasma clearance showed relevant decline in CHF patients, particularly in those treated with mineralocorticoid receptor antagonists. None of the equations for renal function estimation was able to detect these changes. ClinicalTrials.gov registration number: NCT01829880.

On one-dimensional stretching functions for finite-difference calculations. [computational fluid dynamics

NASA Technical Reports Server (NTRS)

Vinokur, M.

1983-01-01

The class of one-dimensional stretching functions used in finite-difference calculations is studied. For solutions containing a highly localized region of rapid variation, simple criteria for a stretching function are derived using a truncation error analysis. These criteria are used to investigate two types of stretching functions. One an interior stretching function, for which the location and slope of an interior clustering region are specified. The simplest such function satisfying the criteria is found to be one based on the inverse hyperbolic sine. The other type of function is a two-sided stretching function, for which the arbitrary slopes at the two ends of the one-dimensional interval are specified. The simplest such general function is found to be one based on the inverse tangent. Previously announced in STAR as N80-25055

A non-stationary cost-benefit based bivariate extreme flood estimation approach

NASA Astrophysics Data System (ADS)

Qi, Wei; Liu, Junguo

2018-02-01

Cost-benefit analysis and flood frequency analysis have been integrated into a comprehensive framework to estimate cost effective design values. However, previous cost-benefit based extreme flood estimation is based on stationary assumptions and analyze dependent flood variables separately. A Non-Stationary Cost-Benefit based bivariate design flood estimation (NSCOBE) approach is developed in this study to investigate influence of non-stationarities in both the dependence of flood variables and the marginal distributions on extreme flood estimation. The dependence is modeled utilizing copula functions. Previous design flood selection criteria are not suitable for NSCOBE since they ignore time changing dependence of flood variables. Therefore, a risk calculation approach is proposed based on non-stationarities in both marginal probability distributions and copula functions. A case study with 54-year observed data is utilized to illustrate the application of NSCOBE. Results show NSCOBE can effectively integrate non-stationarities in both copula functions and marginal distributions into cost-benefit based design flood estimation. It is also found that there is a trade-off between maximum probability of exceedance calculated from copula functions and marginal distributions. This study for the first time provides a new approach towards a better understanding of influence of non-stationarities in both copula functions and marginal distributions on extreme flood estimation, and could be beneficial to cost-benefit based non-stationary bivariate design flood estimation across the world.

Fault Diagnosis approach based on a model-based reasoner and a functional designer for a wind turbine. An approach towards self-maintenance

NASA Astrophysics Data System (ADS)

Echavarria, E.; Tomiyama, T.; van Bussel, G. J. W.

2007-07-01

The objective of this on-going research is to develop a design methodology to increase the availability for offshore wind farms, by means of an intelligent maintenance system capable of responding to faults by reconfiguring the system or subsystems, without increasing service visits, complexity, or costs. The idea is to make use of the existing functional redundancies within the system and sub-systems to keep the wind turbine operational, even at a reduced capacity if necessary. Re-configuration is intended to be a built-in capability to be used as a repair strategy, based on these existing functionalities provided by the components. The possible solutions can range from using information from adjacent wind turbines, such as wind speed and direction, to setting up different operational modes, for instance re-wiring, re-connecting, changing parameters or control strategy. The methodology described in this paper is based on qualitative physics and consists of a fault diagnosis system based on a model-based reasoner (MBR), and on a functional redundancy designer (FRD). Both design tools make use of a function-behaviour-state (FBS) model. A design methodology based on the re-configuration concept to achieve self-maintained wind turbines is an interesting and promising approach to reduce stoppage rate, failure events, maintenance visits, and to maintain energy output possibly at reduced rate until the next scheduled maintenance.

WE-AB-202-01: Evaluating the Toxicity Reduction with CT-Ventilation Functional Avoidance Radiation Therapy

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

Vinogradskiy, Y; Miyasaka, Y; Kadoya, N

Purpose: CT-ventilation is an exciting new imaging modality that uses 4DCTs to calculate lung ventilation. Studies have proposed to use 4DCT-ventilation imaging for functional avoidance radiotherapy which implies designing treatment plans to spare functional portions of the lung. Although retrospective studies have been performed to evaluate the dosimetric gains to functional lung; no work has been done to translate the dosimetric gains to an improvement in pulmonary toxicity. The purpose of our work was to evaluate the potential reduction in toxicity for 4DCT-ventilation based functional avoidance. Methods: 70 lung cancer patients with 4DCT imaging were used for the study. CT-ventilationmore » maps were calculated using the patient’s 4DCT, deformable image registrations, and a density-change-based algorithm. Radiation pneumonitis was graded using imaging and clinical information. Log-likelihood methods were used to fit a normal-tissue-complication-probability (NTCP) model predicting grade 2+ radiation pneumonitis as a function of doses (mean and V20) to functional lung (>15% ventilation). For 20 patients a functional plan was generated that reduced dose to functional lung while meeting RTOG 0617-based constraints. The NTCP model was applied to the functional plan to determine the reduction in toxicity with functional planning Results: The mean dose to functional lung was 16.8 and 17.7 Gy with the functional and clinical plans respectively. The corresponding grade 2+ pneumonitis probability was 26.9% with the clinically-used plan and 24.6% with the functional plan (8.5% reduction). The V20-based grade 2+ pneumonitis probability was 23.7% with the clinically-used plan and reduced to 19.6% with the functional plan (20.9% reduction). Conclusion: Our results revealed a reduction of 9–20% in complication probability with functional planning. To our knowledge this is the first study to apply complication probability to convert dosimetric results to toxicity improvement. The results presented in the current work provide seminal data for prospective clinical trials in functional avoidance. YV discloses funding from State of Colorado. TY discloses National Lung Cancer Partnership; Young Investigator Research grant.« less

Multi-subject Manifold Alignment of Functional Network Structures via Joint Diagonalization.

PubMed

Nenning, Karl-Heinz; Kollndorfer, Kathrin; Schöpf, Veronika; Prayer, Daniela; Langs, Georg

2015-01-01

Functional magnetic resonance imaging group studies rely on the ability to establish correspondence across individuals. This enables location specific comparison of functional brain characteristics. Registration is often based on morphology and does not take variability of functional localization into account. This can lead to a loss of specificity, or confounds when studying diseases. In this paper we propose multi-subject functional registration by manifold alignment via coupled joint diagonalization. The functional network structure of each subject is encoded in a diffusion map, where functional relationships are decoupled from spatial position. Two-step manifold alignment estimates initial correspondences between functionally equivalent regions. Then, coupled joint diagonalization establishes common eigenbases across all individuals, and refines the functional correspondences. We evaluate our approach on fMRI data acquired during a language paradigm. Experiments demonstrate the benefits in matching accuracy achieved by coupled joint diagonalization compared to previously proposed functional alignment approaches, or alignment based on structural correspondences.

Gender-, age-, and race/ethnicity-based differential item functioning analysis of the movement disorder society-sponsored revision of the Unified Parkinson's disease rating scale.

PubMed

Goetz, Christopher G; Liu, Yuanyuan; Stebbins, Glenn T; Wang, Lu; Tilley, Barbara C; Teresi, Jeanne A; Merkitch, Douglas; Luo, Sheng

2016-12-01

Assess MDS-UPDRS items for gender-, age-, and race/ethnicity-based differential item functioning. Assessing differential item functioning is a core rating scale validation step. For the MDS-UPDRS, differential item functioning occurs if item-score probability among people with similar levels of parkinsonism differ according to selected covariates (gender, age, race/ethnicity). If the magnitude of differential item functioning is clinically relevant, item-score interpretation must consider influences by these covariates. Differential item functioning can be nonuniform (covariate variably influences an item-score across different levels of parkinsonism) or uniform (covariate influences an item-score consistently over all levels of parkinsonism). Using the MDS-UPDRS translation database of more than 5,000 PD patients from 14 languages, we tested gender-, age-, and race/ethnicity-based differential item functioning. To designate an item as having clinically relevant differential item functioning, we required statistical confirmation by 2 independent methods, along with a McFadden pseudo-R 2 magnitude statistic greater than "negligible." Most items showed no gender-, age- or race/ethnicity-based differential item functioning. When differential item functioning was identified, the magnitude statistic was always in the "negligible" range, and the scale-level impact was minimal. The absence of clinically relevant differential item functioning across all items and all parts of the MDS-UPDRS is strong evidence that the scale can be used confidently. As studies of Parkinson's disease increasingly involve multinational efforts and the MDS-UPDRS has several validated non-English translations, the findings support the scale's broad applicability in populations with varying gender, age, and race/ethnicity distributions. © 2016 International Parkinson and Movement Disorder Society. © 2016 International Parkinson and Movement Disorder Society.

Functional Connectivity Bias in the Prefrontal Cortex of Psychopaths.

PubMed

Contreras-Rodríguez, Oren; Pujol, Jesus; Batalla, Iolanda; Harrison, Ben J; Soriano-Mas, Carles; Deus, Joan; López-Solà, Marina; Macià, Dídac; Pera, Vanessa; Hernández-Ribas, Rosa; Pifarré, Josep; Menchón, José M; Cardoner, Narcís

2015-11-01

Psychopathy is characterized by a distinctive interpersonal style that combines callous-unemotional traits with inflexible and antisocial behavior. Traditional emotion-based perspectives link emotional impairment mostly to alterations in amygdala-ventromedial frontal circuits. However, these models alone cannot explain why individuals with psychopathy can regularly benefit from emotional information when placed on their focus of attention and why they are more resistant to interference from nonaffective contextual cues. The present study aimed to identify abnormal or distinctive functional links between and within emotional and cognitive brain systems in the psychopathic brain to characterize further the neural bases of psychopathy. High-resolution anatomic magnetic resonance imaging with a functional sequence acquired in the resting state was used to assess 22 subjects with psychopathy and 22 control subjects. Anatomic and functional connectivity alterations were investigated first using a whole-brain analysis. Brain regions showing overlapping anatomic and functional changes were examined further using seed-based functional connectivity mapping. Subjects with psychopathy showed gray matter reduction involving prefrontal cortex, paralimbic, and limbic structures. Anatomic changes overlapped with areas showing increased degree of functional connectivity at the medial-dorsal frontal cortex. Subsequent functional seed-based connectivity mapping revealed a pattern of reduced functional connectivity of prefrontal areas with limbic-paralimbic structures and enhanced connectivity within the dorsal frontal lobe in subjects with psychopathy. Our results suggest that a weakened link between emotional and cognitive domains in the psychopathic brain may combine with enhanced functional connections within frontal executive areas. The identified functional alterations are discussed in the context of potential contributors to the inflexible behavior displayed by individuals with psychopathy. Copyright © 2015 Society of Biological Psychiatry. Published by Elsevier Inc. All rights reserved.

Estimation of a Preference-Based Summary Score for the Patient-Reported Outcomes Measurement Information System: The PROMIS®-Preference (PROPr) Scoring System.

PubMed

Dewitt, Barry; Feeny, David; Fischhoff, Baruch; Cella, David; Hays, Ron D; Hess, Rachel; Pilkonis, Paul A; Revicki, Dennis A; Roberts, Mark S; Tsevat, Joel; Yu, Lan; Hanmer, Janel

2018-06-01

Health-related quality of life (HRQL) preference-based scores are used to assess the health of populations and patients and for cost-effectiveness analyses. The National Institutes of Health Patient-Reported Outcomes Measurement Information System (PROMIS ® ) consists of patient-reported outcome measures developed using item response theory. PROMIS is in need of a direct preference-based scoring system for assigning values to health states. To produce societal preference-based scores for 7 PROMIS domains: Cognitive Function-Abilities, Depression, Fatigue, Pain Interference, Physical Function, Sleep Disturbance, and Ability to Participate in Social Roles and Activities. Online survey of a US nationally representative sample ( n = 983). Preferences for PROMIS health states were elicited with the standard gamble to obtain both single-attribute scoring functions for each of the 7 PROMIS domains and a multiplicative multiattribute utility (scoring) function. The 7 single-attribute scoring functions were fit using isotonic regression with linear interpolation. The multiplicative multiattribute summary function estimates utilities for PROMIS multiattribute health states on a scale where 0 is the utility of being dead and 1 the utility of "full health." The lowest possible score is -0.022 (for a state viewed as worse than dead), and the highest possible score is 1. The online survey systematically excludes some subgroups, such as the visually impaired and illiterate. A generic societal preference-based scoring system is now available for all studies using these 7 PROMIS health domains.

Functional annotation of the vlinc class of non-coding RNAs using systems biology approach

PubMed Central

Laurent, Georges St.; Vyatkin, Yuri; Antonets, Denis; Ri, Maxim; Qi, Yao; Saik, Olga; Shtokalo, Dmitry; de Hoon, Michiel J.L.; Kawaji, Hideya; Itoh, Masayoshi; Lassmann, Timo; Arner, Erik; Forrest, Alistair R.R.; Nicolas, Estelle; McCaffrey, Timothy A.; Carninci, Piero; Hayashizaki, Yoshihide; Wahlestedt, Claes; Kapranov, Philipp

2016-01-01

Functionality of the non-coding transcripts encoded by the human genome is the coveted goal of the modern genomics research. While commonly relied on the classical methods of forward genetics, integration of different genomics datasets in a global Systems Biology fashion presents a more productive avenue of achieving this very complex aim. Here we report application of a Systems Biology-based approach to dissect functionality of a newly identified vast class of very long intergenic non-coding (vlinc) RNAs. Using highly quantitative FANTOM5 CAGE dataset, we show that these RNAs could be grouped into 1542 novel human genes based on analysis of insulators that we show here indeed function as genomic barrier elements. We show that vlincRNAs genes likely function in cis to activate nearby genes. This effect while most pronounced in closely spaced vlincRNA–gene pairs can be detected over relatively large genomic distances. Furthermore, we identified 101 vlincRNA genes likely involved in early embryogenesis based on patterns of their expression and regulation. We also found another 109 such genes potentially involved in cellular functions also happening at early stages of development such as proliferation, migration and apoptosis. Overall, we show that Systems Biology-based methods have great promise for functional annotation of non-coding RNAs. PMID:27001520

Convergence and objective functions of some fault/noise-injection-based online learning algorithms for RBF networks.

PubMed

Ho, Kevin I-J; Leung, Chi-Sing; Sum, John

2010-06-01

In the last two decades, many online fault/noise injection algorithms have been developed to attain a fault tolerant neural network. However, not much theoretical works related to their convergence and objective functions have been reported. This paper studies six common fault/noise-injection-based online learning algorithms for radial basis function (RBF) networks, namely 1) injecting additive input noise, 2) injecting additive/multiplicative weight noise, 3) injecting multiplicative node noise, 4) injecting multiweight fault (random disconnection of weights), 5) injecting multinode fault during training, and 6) weight decay with injecting multinode fault. Based on the Gladyshev theorem, we show that the convergence of these six online algorithms is almost sure. Moreover, their true objective functions being minimized are derived. For injecting additive input noise during training, the objective function is identical to that of the Tikhonov regularizer approach. For injecting additive/multiplicative weight noise during training, the objective function is the simple mean square training error. Thus, injecting additive/multiplicative weight noise during training cannot improve the fault tolerance of an RBF network. Similar to injective additive input noise, the objective functions of other fault/noise-injection-based online algorithms contain a mean square error term and a specialized regularization term.

Concepts and practices used to develop functional PLGA-based nanoparticulate systems.

PubMed

Sah, Hongkee; Thoma, Laura A; Desu, Hari R; Sah, Edel; Wood, George C

2013-01-01

The functionality of bare polylactide-co-glycolide (PLGA) nanoparticles is limited to drug depot or drug solubilization in their hard cores. They have inherent weaknesses as a drug-delivery system. For instance, when administered intravenously, the nanoparticles undergo rapid clearance from systemic circulation before reaching the site of action. Furthermore, plain PLGA nanoparticles cannot distinguish between different cell types. Recent research shows that surface functionalization of nanoparticles and development of new nanoparticulate dosage forms help overcome these delivery challenges and improve in vivo performance. Immense research efforts have propelled the development of diverse functional PLGA-based nanoparticulate delivery systems. Representative examples include PEGylated micelles/nanoparticles (PEG, polyethylene glycol), polyplexes, polymersomes, core-shell-type lipid-PLGA hybrids, cell-PLGA hybrids, receptor-specific ligand-PLGA conjugates, and theranostics. Each PLGA-based nanoparticulate dosage form has specific features that distinguish it from other nanoparticulate systems. This review focuses on fundamental concepts and practices that are used in the development of various functional nanoparticulate dosage forms. We describe how the attributes of these functional nanoparticulate forms might contribute to achievement of desired therapeutic effects that are not attainable using conventional therapies. Functional PLGA-based nanoparticulate systems are expected to deliver chemotherapeutic, diagnostic, and imaging agents in a highly selective and effective manner.

Concepts and practices used to develop functional PLGA-based nanoparticulate systems

PubMed Central

Sah, Hongkee; Thoma, Laura A; Desu, Hari R; Sah, Edel; Wood, George C

2013-01-01

The functionality of bare polylactide-co-glycolide (PLGA) nanoparticles is limited to drug depot or drug solubilization in their hard cores. They have inherent weaknesses as a drug-delivery system. For instance, when administered intravenously, the nanoparticles undergo rapid clearance from systemic circulation before reaching the site of action. Furthermore, plain PLGA nanoparticles cannot distinguish between different cell types. Recent research shows that surface functionalization of nanoparticles and development of new nanoparticulate dosage forms help overcome these delivery challenges and improve in vivo performance. Immense research efforts have propelled the development of diverse functional PLGA-based nanoparticulate delivery systems. Representative examples include PEGylated micelles/nanoparticles (PEG, polyethylene glycol), polyplexes, polymersomes, core-shell–type lipid-PLGA hybrids, cell-PLGA hybrids, receptor-specific ligand-PLGA conjugates, and theranostics. Each PLGA-based nanoparticulate dosage form has specific features that distinguish it from other nanoparticulate systems. This review focuses on fundamental concepts and practices that are used in the development of various functional nanoparticulate dosage forms. We describe how the attributes of these functional nanoparticulate forms might contribute to achievement of desired therapeutic effects that are not attainable using conventional therapies. Functional PLGA-based nanoparticulate systems are expected to deliver chemotherapeutic, diagnostic, and imaging agents in a highly selective and effective manner. PMID:23459088

A Layered Searchable Encryption Scheme with Functional Components Independent of Encryption Methods

PubMed Central

Luo, Guangchun; Qin, Ke

2014-01-01

Searchable encryption technique enables the users to securely store and search their documents over the remote semitrusted server, which is especially suitable for protecting sensitive data in the cloud. However, various settings (based on symmetric or asymmetric encryption) and functionalities (ranked keyword query, range query, phrase query, etc.) are often realized by different methods with different searchable structures that are generally not compatible with each other, which limits the scope of application and hinders the functional extensions. We prove that asymmetric searchable structure could be converted to symmetric structure, and functions could be modeled separately apart from the core searchable structure. Based on this observation, we propose a layered searchable encryption (LSE) scheme, which provides compatibility, flexibility, and security for various settings and functionalities. In this scheme, the outputs of the core searchable component based on either symmetric or asymmetric setting are converted to some uniform mappings, which are then transmitted to loosely coupled functional components to further filter the results. In such a way, all functional components could directly support both symmetric and asymmetric settings. Based on LSE, we propose two representative and novel constructions for ranked keyword query (previously only available in symmetric scheme) and range query (previously only available in asymmetric scheme). PMID:24719565

Analysis of Different Cost Functions in the Geosect Airspace Partitioning Tool

NASA Technical Reports Server (NTRS)

Wong, Gregory L.

2010-01-01

A new cost function representing air traffic controller workload is implemented in the Geosect airspace partitioning tool. Geosect currently uses a combination of aircraft count and dwell time to select optimal airspace partitions that balance controller workload. This is referred to as the aircraft count/dwell time hybrid cost function. The new cost function is based on Simplified Dynamic Density, a measure of different aspects of air traffic controller workload. Three sectorizations are compared. These are the current sectorization, Geosect's sectorization based on the aircraft count/dwell time hybrid cost function, and Geosect s sectorization based on the Simplified Dynamic Density cost function. Each sectorization is evaluated for maximum and average workload along with workload balance using the Simplified Dynamic Density as the workload measure. In addition, the Airspace Concept Evaluation System, a nationwide air traffic simulator, is used to determine the capacity and delay incurred by each sectorization. The sectorization resulting from the Simplified Dynamic Density cost function had a lower maximum workload measure than the other sectorizations, and the sectorization based on the combination of aircraft count and dwell time did a better job of balancing workload and balancing capacity. However, the current sectorization had the lowest average workload, highest sector capacity, and the least system delay.

Possible alternative to European Pharmacopoeia's method of analysis Test for Fc Function of Immunoglobulin (2.7.9) by using tetanus toxoid as antigen.

PubMed

Perez-del-Pulgar, S; Lopez, M; Gensana, M; Jorquera, J I

2006-08-01

Preparations of intravenous immunoglobulins must keep functional integrity throughout the purification process. In order to assess Fc fragment functionality, the European Pharmacopoeia proposes the Test for Fc function of immunoglobulin (2.7.9), which is based on a rubella antigen of high titre. Sometimes, such antigen is difficult to obtain. In the present study, we develop the same assay using tetanus toxoid instead of rubella antigen, adapting the procedure for the use of tetanus toxoid. The comparison between rubella-based and tetanus-based assays showed that the slopes of the haemolysis curves were higher if red blood cells had been sensitised with the rubella antigen than with tetanus toxoid. Nonetheless, the tetanus-based assay gave satisfactory results and it could be a good alternative antigen target.

Centralized PI control for high dimensional multivariable systems based on equivalent transfer function.

PubMed

Luan, Xiaoli; Chen, Qiang; Liu, Fei

2014-09-01

This article presents a new scheme to design full matrix controller for high dimensional multivariable processes based on equivalent transfer function (ETF). Differing from existing ETF method, the proposed ETF is derived directly by exploiting the relationship between the equivalent closed-loop transfer function and the inverse of open-loop transfer function. Based on the obtained ETF, the full matrix controller is designed utilizing the existing PI tuning rules. The new proposed ETF model can more accurately represent the original processes. Furthermore, the full matrix centralized controller design method proposed in this paper is applicable to high dimensional multivariable systems with satisfactory performance. Comparison with other multivariable controllers shows that the designed ETF based controller is superior with respect to design-complexity and obtained performance. Copyright © 2014 ISA. Published by Elsevier Ltd. All rights reserved.

MetaGO: Predicting Gene Ontology of Non-homologous Proteins Through Low-Resolution Protein Structure Prediction and Protein-Protein Network Mapping.

PubMed

Zhang, Chengxin; Zheng, Wei; Freddolino, Peter L; Zhang, Yang

2018-03-10

Homology-based transferal remains the major approach to computational protein function annotations, but it becomes increasingly unreliable when the sequence identity between query and template decreases below 30%. We propose a novel pipeline, MetaGO, to deduce Gene Ontology attributes of proteins by combining sequence homology-based annotation with low-resolution structure prediction and comparison, and partner's homology-based protein-protein network mapping. The pipeline was tested on a large-scale set of 1000 non-redundant proteins from the CAFA3 experiment. Under the stringent benchmark conditions where templates with >30% sequence identity to the query are excluded, MetaGO achieves average F-measures of 0.487, 0.408, and 0.598, for Molecular Function, Biological Process, and Cellular Component, respectively, which are significantly higher than those achieved by other state-of-the-art function annotations methods. Detailed data analysis shows that the major advantage of the MetaGO lies in the new functional homolog detections from partner's homology-based network mapping and structure-based local and global structure alignments, the confidence scores of which can be optimally combined through logistic regression. These data demonstrate the power of using a hybrid model incorporating protein structure and interaction networks to deduce new functional insights beyond traditional sequence homology-based referrals, especially for proteins that lack homologous function templates. The MetaGO pipeline is available at http://zhanglab.ccmb.med.umich.edu/MetaGO/. Copyright © 2018. Published by Elsevier Ltd.

Functional magnetic resonance imaging phase synchronization as a measure of dynamic functional connectivity.

PubMed

Glerean, Enrico; Salmi, Juha; Lahnakoski, Juha M; Jääskeläinen, Iiro P; Sams, Mikko

2012-01-01

Functional brain activity and connectivity have been studied by calculating intersubject and seed-based correlations of hemodynamic data acquired with functional magnetic resonance imaging (fMRI). To inspect temporal dynamics, these correlation measures have been calculated over sliding time windows with necessary restrictions on the length of the temporal window that compromises the temporal resolution. Here, we show that it is possible to increase temporal resolution by using instantaneous phase synchronization (PS) as a measure of dynamic (time-varying) functional connectivity. We applied PS on an fMRI dataset obtained while 12 healthy volunteers watched a feature film. Narrow frequency band (0.04-0.07 Hz) was used in the PS analysis to avoid artifactual results. We defined three metrics for computing time-varying functional connectivity and time-varying intersubject reliability based on estimation of instantaneous PS across the subjects: (1) seed-based PS, (2) intersubject PS, and (3) intersubject seed-based PS. Our findings show that these PS-based metrics yield results consistent with both seed-based correlation and intersubject correlation methods when inspected over the whole time series, but provide an important advantage of maximal single-TR temporal resolution. These metrics can be applied both in studies with complex naturalistic stimuli (e.g., watching a movie or listening to music in the MRI scanner) and more controlled (e.g., event-related or blocked design) paradigms. A MATLAB toolbox FUNPSY ( http://becs.aalto.fi/bml/software.html ) is openly available for using these metrics in fMRI data analysis.

Comparing ab initio density-functional and wave function theories: the impact of correlation on the electronic density and the role of the correlation potential.

PubMed

Grabowski, Ireneusz; Teale, Andrew M; Śmiga, Szymon; Bartlett, Rodney J

2011-09-21

The framework of ab initio density-functional theory (DFT) has been introduced as a way to provide a seamless connection between the Kohn-Sham (KS) formulation of DFT and wave-function based ab initio approaches [R. J. Bartlett, I. Grabowski, S. Hirata, and S. Ivanov, J. Chem. Phys. 122, 034104 (2005)]. Recently, an analysis of the impact of dynamical correlation effects on the density of the neon atom was presented [K. Jankowski, K. Nowakowski, I. Grabowski, and J. Wasilewski, J. Chem. Phys. 130, 164102 (2009)], contrasting the behaviour for a variety of standard density functionals with that of ab initio approaches based on second-order Møller-Plesset (MP2) and coupled cluster theories at the singles-doubles (CCSD) and singles-doubles perturbative triples [CCSD(T)] levels. In the present work, we consider ab initio density functionals based on second-order many-body perturbation theory and coupled cluster perturbation theory in a similar manner, for a range of small atomic and molecular systems. For comparison, we also consider results obtained from MP2, CCSD, and CCSD(T) calculations. In addition to this density based analysis, we determine the KS correlation potentials corresponding to these densities and compare them with those obtained for a range of ab initio density functionals via the optimized effective potential method. The correlation energies, densities, and potentials calculated using ab initio DFT display a similar systematic behaviour to those derived from electronic densities calculated using ab initio wave function theories. In contrast, typical explicit density functionals for the correlation energy, such as VWN5 and LYP, do not show behaviour consistent with this picture of dynamical correlation, although they may provide some degree of correction for already erroneous explicitly density-dependent exchange-only functionals. The results presented here using orbital dependent ab initio density functionals show that they provide a treatment of exchange and correlation contributions within the KS framework that is more consistent with traditional ab initio wave function based methods.

Profiling protein function with small molecule microarrays

PubMed Central

Winssinger, Nicolas; Ficarro, Scott; Schultz, Peter G.; Harris, Jennifer L.

2002-01-01

The regulation of protein function through posttranslational modification, local environment, and protein–protein interaction is critical to cellular function. The ability to analyze on a genome-wide scale protein functional activity rather than changes in protein abundance or structure would provide important new insights into complex biological processes. Herein, we report the application of a spatially addressable small molecule microarray to an activity-based profile of proteases in crude cell lysates. The potential of this small molecule-based profiling technology is demonstrated by the detection of caspase activation upon induction of apoptosis, characterization of the activated caspase, and inhibition of the caspase-executed apoptotic phenotype using the small molecule inhibitor identified in the microarray-based profile. PMID:12167675

Technical Rebuilding of Movement Function Using Functional Electrical Stimulation

NASA Astrophysics Data System (ADS)

Gföhler, Margit

To rebuild lost movement functions, neuroprostheses based on functional electrical stimulation (FES) artificially activate skeletal muscles in corresponding sequences, using both residual body functions and artificial signals for control. Besides the functional gain, FES training also brings physiological and psychological benefits for spinal cord-injured subjects. In this chapter, current stimulation technology and the main components of FES-based neuroprostheses including enhanced control systems are presented. Technology and application of FES cycling and rowing, both approaches that enable spinal cord-injured subjects to participate in mainstream activities and improve their health and fitness by exercising like able-bodied subjects, are discussed in detail, and an overview of neuroprostheses that aim at restoring movement functions for daily life as walking or grasping is given.

[Brain function recovery after prolonged posttraumatic coma].

PubMed

Klimash, A V; Zhanaidarov, Z S

2016-01-01

To explore the characteristics of brain function recovery in patients after prolonged posttraumatic coma and with long-unconscious states. Eighty-seven patients after prolonged posttraumatic coma were followed-up for two years. An analysis of a clinical/neurological picture after a prolonged episode of coma was based on the dynamics of vital functions, neurological status and patient's reactions to external stimuli. Based on the dynamics of the clinical/neurological picture that shows the recovery of functions of the certain brain areas, three stages of brain function recovery after a prolonged episode of coma were singled out: brain stem areas, diencephalic areas and telencephalic areas. These functional/anatomic areas of brain function recovery after prolonged coma were compared to the present classifications.

Flight Crew Workload Evaluation Based on the Workload Function Distribution Method.

PubMed

Zheng, Yiyuan; Lu, Yanyu; Jie, Yuwen; Fu, Shan

2017-05-01

The minimum flight crew on the flight deck should be established according to the workload for individual crewmembers. Typical workload measures consist of three types: subjective rating scale, task performance, and psychophysiological measures. However, all these measures have their own limitations. To reflect flight crew workload more specifically and comprehensively within the flight environment, and more directly comply with airworthiness regulations, the Workload Function Distribution Method, which combined the basic six workload functions, was proposed. The analysis was based on the different conditions of workload function numbers. Each condition was analyzed from two aspects, which were overall proportion and effective proportion. Three types of approach tasks were used in this study and the NASA-TLX scale was implemented for comparison. Neither the one-function condition nor the two-function condition had the same results with NASA-TLX. However, both the three-function and the four- to six- function conditions were identical with NASA-TLX. Further, the significant differences were different on four to six conditions. The overall proportion was insignificant, while the effective proportions were significant. The results show that the conditions with one function and two functions seemed to have no influence on workload, while executing three functions and four to six functions had an impact on workload. Besides, effective proportions of workload functions were more precisely compared with the overall proportions to indicate workload, especially in the conditions with multiple functions.Zheng Y, Lu Y, Jie Y, Fu S. Flight crew workload evaluation based on the workload function distribution method. Aerosp Med Hum Perform. 2017; 88(5):481-486.

Influence of CT-based depth correction of renal scintigraphy in evaluation of living kidney donors on side selection and postoperative renal function: is it necessary to know the relative renal function?

PubMed

Weinberger, Sarah; Klarholz-Pevere, Carola; Liefeldt, Lutz; Baeder, Michael; Steckhan, Nico; Friedersdorff, Frank

2018-03-22

To analyse the influence of CT-based depth correction in the assessment of split renal function in potential living kidney donors. In 116 consecutive living kidney donors preoperative split renal function was assessed using the CT-based depth correction. Influence on donor side selection and postoperative renal function of the living kidney donors were analyzed. Linear regression analysis was performed to identify predictors of postoperative renal function. A left versus right kidney depth variation of more than 1 cm was found in 40/114 donors (35%). 11 patients (10%) had a difference of more than 5% in relative renal function after depth correction. Kidney depth variation and changes in relative renal function after depth correction would have had influence on side selection in 30 of 114 living kidney donors. CT depth correction did not improve the predictability of postoperative renal function of the living kidney donor. In general, it was not possible to predict the postoperative renal function from preoperative total and relative renal function. In multivariate linear regression analysis, age and BMI were identified as most important predictors for postoperative renal function of the living kidney donors. Our results clearly indicate that concerning the postoperative renal function of living kidney donors, the relative renal function of the donated kidney seems to be less important than other factors. A multimodal assessment with consideration of all available results including kidney size, location of the kidney and split renal function remains necessary.

A Combination of Thematic and Similarity-Based Semantic Processes Confers Resistance to Deficit Following Left Hemisphere Stroke

PubMed Central

Kalénine, Solène; Mirman, Daniel; Buxbaum, Laurel J.

2012-01-01

Semantic knowledge may be organized in terms of similarity relations based on shared features and/or complementary relations based on co-occurrence in events. Thus, relationships between manipulable objects such as tools may be defined by their functional properties (what the objects are used for) or thematic properties (e.g., what the objects are used with or on). A recent study from our laboratory used eye-tracking to examine incidental activation of semantic relations in a word–picture matching task and found relatively early activation of thematic relations (e.g., broom–dustpan), later activation of general functional relations (e.g., broom–sponge), and an intermediate pattern for specific functional relations (e.g., broom–vacuum cleaner). Combined with other recent studies, these results suggest that there are distinct semantic systems for thematic and similarity-based knowledge and that the “specific function” condition drew on both systems. This predicts that left hemisphere stroke that damages either system (but not both) may spare specific function processing. The present experiment tested these hypotheses using the same experimental paradigm with participants with left hemisphere lesions (N = 17). The results revealed that, compared to neurologically intact controls (N = 12), stroke participants showed later activation of thematic and general function relations, but activation of specific function relations was spared and was significantly earlier for stroke participants than controls. Across the stroke participants, activation of thematic and general function relations was negatively correlated, further suggesting that damage tended to affect either one semantic system or the other. These results support the distinction between similarity-based and complementarity-based semantic relations and suggest that relations that draw on both systems are relatively more robust to damage. PMID:22586383

Association of Performance-Based and Self-Reported Function-Based Definitions of Frailty with Mortality among Patients Receiving Hemodialysis.

PubMed

Johansen, Kirsten L; Dalrymple, Lorien S; Glidden, David; Delgado, Cynthia; Kaysen, George A; Grimes, Barbara; Chertow, Glenn M

2016-04-07

Frailty is common among patients on dialysis and increases vulnerability to dependency and death. We examined the predictive ability of frailty on the basis of physical performance and self-reported function in participants of a US Renal Data System special study that enrolled a convenience sample of 771 prevalent patients on hemodialysis from 14 facilities in the Atlanta and northern California areas from 2009 to 2011. Performance-based frailty was assessed using direct measures of grip strength (weakness) and gait speed along with weight loss, exhaustion, and low physical activity; poor self-reported function was substituted for weakness and slow gait speed in the self-reported function-based definition. For both definitions, patients meeting three or more criteria were considered frail. The mean age of 762 patients included in analyses was 57.1±14.2 years old; 240 patients (31%) met the physical performance-based definition of frailty, and 396 (52%) met the self-reported function-based definition. There were 106 deaths during 1.7 (interquartile range, 1.4-2.4) years of follow-up. After adjusting for demographic and clinical characteristics, the hazard ratio (HR) for mortality for the performance-based definition (2.16; 95% confidence interval [95% CI], 1.41 to 3.29) was slightly higher than that of the self-reported function-based definition (HR, 1.93; 95% CI, 1.24 to 3.00). Patients who met the self-report-based definition but not the physical performance definition of frailty (n=192) were not at statistically significantly higher risk of mortality than those who were not frail by either definition (n=330; HR, 1.41; 95% CI, 0.81 to 2.45), but those who met both definitions of frailty (n=204) were at significantly higher risk (HR, 2.46; 95% CI, 1.51 to 4.01). Frailty, defined using either direct tests of physical performance or self-reported physical function, was associated with higher mortality among patients receiving hemodialysis. Future studies are needed to determine the utility of assessing frailty in clinical practice. Copyright © 2016 by the American Society of Nephrology.

Silk Materials Functionalized via Genetic Engineering for Biomedical Applications

PubMed Central

Deptuch, Tomasz

2017-01-01

The great mechanical properties, biocompatibility and biodegradability of silk-based materials make them applicable to the biomedical field. Genetic engineering enables the construction of synthetic equivalents of natural silks. Knowledge about the relationship between the structure and function of silk proteins enables the design of bioengineered silks that can serve as the foundation of new biomaterials. Furthermore, in order to better address the needs of modern biomedicine, genetic engineering can be used to obtain silk-based materials with new functionalities. Sequences encoding new peptides or domains can be added to the sequences encoding the silk proteins. The expression of one cDNA fragment indicates that each silk molecule is related to a functional fragment. This review summarizes the proposed genetic functionalization of silk-based materials that can be potentially useful for biomedical applications. PMID:29231863

Finite Element Simulation and Experimental Verification of Internal Stress of Quenched AISI 4140 Cylinders

NASA Astrophysics Data System (ADS)

Liu, Yu; Qin, Shengwei; Hao, Qingguo; Chen, Nailu; Zuo, Xunwei; Rong, Yonghua

2017-03-01

The study of internal stress in quenched AISI 4140 medium carbon steel is of importance in engineering. In this work, the finite element simulation (FES) was employed to predict the distribution of internal stress in quenched AISI 4140 cylinders with two sizes of diameter based on exponent-modified (Ex-Modified) normalized function. The results indicate that the FES based on Ex-Modified normalized function proposed is better consistent with X-ray diffraction measurements of the stress distribution than FES based on normalized function proposed by Abrassart, Desalos and Leblond, respectively, which is attributed that Ex-Modified normalized function better describes transformation plasticity. Effect of temperature distribution on the phase formation, the origin of residual stress distribution and effect of transformation plasticity function on the residual stress distribution were further discussed.

Control design based on a linear state function observer

NASA Technical Reports Server (NTRS)

Su, Tzu-Jeng; Craig, Roy R., Jr.

1992-01-01

An approach to the design of low-order controllers for large scale systems is proposed. The method is derived from the theory of linear state function observers. First, the realization of a state feedback control law is interpreted as the observation of a linear function of the state vector. The linear state function to be reconstructed is the given control law. Then, based on the derivation for linear state function observers, the observer design is formulated as a parameter optimization problem. The optimization objective is to generate a matrix that is close to the given feedback gain matrix. Based on that matrix, the form of the observer and a new control law can be determined. A four-disk system and a lightly damped beam are presented as examples to demonstrate the applicability and efficacy of the proposed method.

Sliding mode control-based linear functional observers for discrete-time stochastic systems

NASA Astrophysics Data System (ADS)

Singh, Satnesh; Janardhanan, Sivaramakrishnan

2017-11-01

Sliding mode control (SMC) is one of the most popular techniques to stabilise linear discrete-time stochastic systems. However, application of SMC becomes difficult when the system states are not available for feedback. This paper presents a new approach to design a SMC-based functional observer for discrete-time stochastic systems. The functional observer is based on the Kronecker product approach. Existence conditions and stability analysis of the proposed observer are given. The control input is estimated by a novel linear functional observer. This approach leads to a non-switching type of control, thereby eliminating the fundamental cause of chatter. Furthermore, the functional observer is designed in such a way that the effect of process and measurement noise is minimised. Simulation example is given to illustrate and validate the proposed design method.

Modified hyperbolic sine model for titanium dioxide-based memristive thin films

NASA Astrophysics Data System (ADS)

Abu Bakar, Raudah; Syahirah Kamarozaman, Nur; Fazlida Hanim Abdullah, Wan; Herman, Sukreen Hana

2018-03-01

Since the emergence of memristor as the newest fundamental circuit elements, studies on memristor modeling have been evolved. To date, the developed models were based on the linear model, linear ionic drift model using different window functions, tunnelling barrier model and hyperbolic-sine function based model. Although using hyperbolic-sine function model could predict the memristor electrical properties, the model was not well fitted to the experimental data. In order to improve the performance of the hyperbolic-sine function model, the state variable equation was modified. On the one hand, the addition of window function cannot provide an improved fitting. By multiplying the Yakopcic’s state variable model to Chang’s model on the other hand resulted in the closer agreement with the TiO2 thin film experimental data. The percentage error was approximately 2.15%.

Perceptual Audio Hashing Functions

NASA Astrophysics Data System (ADS)

Özer, Hamza; Sankur, Bülent; Memon, Nasir; Anarım, Emin

2005-12-01

Perceptual hash functions provide a tool for fast and reliable identification of content. We present new audio hash functions based on summarization of the time-frequency spectral characteristics of an audio document. The proposed hash functions are based on the periodicity series of the fundamental frequency and on singular-value description of the cepstral frequencies. They are found, on one hand, to perform very satisfactorily in identification and verification tests, and on the other hand, to be very resilient to a large variety of attacks. Moreover, we address the issue of security of hashes and propose a keying technique, and thereby a key-dependent hash function.

Raman Optical Activity Spectra from Density Functional Perturbation Theory and Density-Functional-Theory-Based Molecular Dynamics.

PubMed

Luber, Sandra

2017-03-14

We describe the calculation of Raman optical activity (ROA) tensors from density functional perturbation theory, which has been implemented into the CP2K software package. Using the mixed Gaussian and plane waves method, ROA spectra are evaluated in the double-harmonic approximation. Moreover, an approach for the calculation of ROA spectra by means of density functional theory-based molecular dynamics is derived and used to obtain an ROA spectrum via time correlation functions, which paves the way for the calculation of ROA spectra taking into account anharmonicities and dynamic effects at ambient conditions.

Structural and Sequence Similarity Makes a Significant Impact on Machine-Learning-Based Scoring Functions for Protein-Ligand Interactions.

PubMed

Li, Yang; Yang, Jianyi

2017-04-24

The prediction of protein-ligand binding affinity has recently been improved remarkably by machine-learning-based scoring functions. For example, using a set of simple descriptors representing the atomic distance counts, the RF-Score improves the Pearson correlation coefficient to about 0.8 on the core set of the PDBbind 2007 database, which is significantly higher than the performance of any conventional scoring function on the same benchmark. A few studies have been made to discuss the performance of machine-learning-based methods, but the reason for this improvement remains unclear. In this study, by systemically controlling the structural and sequence similarity between the training and test proteins of the PDBbind benchmark, we demonstrate that protein structural and sequence similarity makes a significant impact on machine-learning-based methods. After removal of training proteins that are highly similar to the test proteins identified by structure alignment and sequence alignment, machine-learning-based methods trained on the new training sets do not outperform the conventional scoring functions any more. On the contrary, the performance of conventional functions like X-Score is relatively stable no matter what training data are used to fit the weights of its energy terms.

Cereal based functional food of Indian subcontinent: a review.

PubMed

Das, Arpita; Raychaudhuri, Utpal; Chakraborty, Runu

2012-12-01

Due to constant health awareness and readily available information on usefulness of different diet and their direct link with health, the demand of functional food is increasing day by day. The concept of functional foods includes foods or food ingredients that exert a beneficial effect on host health and/or reduce the risk of chronic disease beyond basic nutritional functions. Increasing awareness of consumer health and interest in functional foods to achieve a healthy lifestyle has resulted in the need for food products with versatile health-benefiting properties. Cereal- and cereal component-based food products offer opportunities to include probiotics, prebiotics, and fibers in the human diet. Various growth studies using probiotic Lactic acid bacteria on cereal-based substrates and utilization of whole grain or components as high-fiber foods in developing novel food products lend support to the idea that cereal-based media may well be good probiotic carriers. It is essential that science and traditional knowledge should go together to find mutually beneficial results. In the Indian subcontinent, making use of fermented food and beverages using local food crops and other biological resources are very common. But the nature of the products and the base material vary from region to region.

Validating Trial-Based Functional Analyses in Mainstream Primary School Classrooms

ERIC Educational Resources Information Center

Austin, Jennifer L.; Groves, Emily A.; Reynish, Lisa C.; Francis, Laura L.

2015-01-01

There is growing evidence to support the use of trial-based functional analyses, particularly in classroom settings. However, there currently are no evaluations of this procedure with typically developing children. Furthermore, it is possible that refinements may be needed to adapt trial-based analyses to mainstream classrooms. This study was…

Copper phthalocyanine-based CMPs with various internal structures and functionalities.

PubMed

Ding, Xuesong; Han, Bao-Hang

2015-08-18

Several kinds of copper phthalocyanine-based conjugated microporous polymers have been synthesized, which present enhanced long-wavelength photon absorption capability and high efficiency for singlet oxygen generation under low energy light irradiation. This strategy opens a facile avenue towards expanding the scope of phthalocyanine-based porous materials with various internal structures and functionalities.

Effects of a Computer-Based Intervention Program on the Communicative Functions of Children with Autism

ERIC Educational Resources Information Center

Hetzroni, Orit E.; Tannous, Juman

2004-01-01

This study investigated the use of computer-based intervention for enhancing communication functions of children with autism. The software program was developed based on daily life activities in the areas of play, food, and hygiene. The following variables were investigated: delayed echolalia, immediate echolalia, irrelevant speech, relevant…

A Comparison of Web-Based and Face-to-Face Functional Measurement Experiments

ERIC Educational Resources Information Center

Van Acker, Frederik; Theuns, Peter

2010-01-01

Information Integration Theory (IIT) is concerned with how people combine information into an overall judgment. A method is hereby presented to perform Functional Measurement (FM) experiments, the methodological counterpart of IIT, on the Web. In a comparison of Web-based FM experiments, face-to-face experiments, and computer-based experiments in…

A discrimlnant function approach to ecological site classification in northern New England

Treesearch

James M. Fincher; Marie-Louise Smith

1994-01-01

Describes one approach to ecologically based classification of upland forest community types of the White and Green Mountain physiographic regions. The classification approach is based on an intensive statistical analysis of the relationship between the communities and soil-site factors. Discriminant functions useful in distinguishing between types based on soil-site...

Performance-Based Versus Patient-Reported Physical Function: What Are the Underlying Predictors?

PubMed Central

Ölveczky, Daniele D.; Kiely, Dan K.; LaRose, Sharon I.; Jette, Alan M.

2011-01-01

Background Functional limitations have been operationally defined for studies of rehabilitation science through measures of physical performance and patient-reported function. Although conceived as representing similar concepts, differences between these 2 modes of measuring physical functioning have not been adequately characterized scientifically. Objective The purpose of this study was to compare the Short Physical Performance Battery (SPPB) with the function component of the Late-Life Function and Disability Instrument (LLFDI) with respect to their association with physiologic factors and other psychosocial and health factors potentially influencing rehabilitative care. Design This study was a cross-sectional analysis of baseline data from a sample of community-dwelling older adults (N=137) with mobility limitations enrolled in a randomized controlled trial of exercise. Methods A performance-based measure of function (the SPPB) and a self-report measure of function (the LLFDI) served as functional outcomes. Physiologic factors included measures of leg strength, leg velocity, and exercise tolerance test (ETT) duration, which served as a surrogate measure of aerobic capacity. Psychosocial and health factors included age, sex, height, body mass index, number of chronic conditions, depression, and falls efficacy. Results Separate multivariable regression models predicting SPPB and LLFDI scores described 33% and 42% of the variance in each outcome (R2), respectively. Leg velocity and ETT duration were positively associated with both performance-based and patient-reported functional measures. Leg strength and age were positively associated with SPPB scores, whereas number of chronic conditions, sex, and falls efficacy were associated with the LLFDI scores. Limitations This study included older adults with mobility limitations and may not generalize to other populations. Conclusions Performance-based and patient-reported measures of physical function appear to assess different aspects of an older person's functioning. The SPPB was associated with age and physiologic factors, whereas patient-reported function measured by the LLFDI was associated with these factors as well as with psychosocial and health factors. PMID:22003163

Performance-based versus patient-reported physical function: what are the underlying predictors?

PubMed

Bean, Jonathan F; Olveczky, Daniele D; Kiely, Dan K; LaRose, Sharon I; Jette, Alan M

2011-12-01

Functional limitations have been operationally defined for studies of rehabilitation science through measures of physical performance and patient-reported function. Although conceived as representing similar concepts, differences between these 2 modes of measuring physical functioning have not been adequately characterized scientifically. The purpose of this study was to compare the Short Physical Performance Battery (SPPB) with the function component of the Late-Life Function and Disability Instrument (LLFDI) with respect to their association with physiologic factors and other psychosocial and health factors potentially influencing rehabilitative care. This study was a cross-sectional analysis of baseline data from a sample of community-dwelling older adults (N=137) with mobility limitations enrolled in a randomized controlled trial of exercise. A performance-based measure of function (the SPPB) and a self-report measure of function (the LLFDI) served as functional outcomes. Physiologic factors included measures of leg strength, leg velocity, and exercise tolerance test (ETT) duration, which served as a surrogate measure of aerobic capacity. Psychosocial and health factors included age, sex, height, body mass index, number of chronic conditions, depression, and falls efficacy. Separate multivariable regression models predicting SPPB and LLFDI scores described 33% and 42% of the variance in each outcome (R(2)), respectively. Leg velocity and ETT duration were positively associated with both performance-based and patient-reported functional measures. Leg strength and age were positively associated with SPPB scores, whereas number of chronic conditions, sex, and falls efficacy were associated with the LLFDI scores. This study included older adults with mobility limitations and may not generalize to other populations. Performance-based and patient-reported measures of physical function appear to assess different aspects of an older person's functioning. The SPPB was associated with age and physiologic factors, whereas patient-reported function measured by the LLFDI was associated with these factors as well as with psychosocial and health factors.

Text Mining Improves Prediction of Protein Functional Sites

PubMed Central

Cohn, Judith D.; Ravikumar, Komandur E.

2012-01-01

We present an approach that integrates protein structure analysis and text mining for protein functional site prediction, called LEAP-FS (Literature Enhanced Automated Prediction of Functional Sites). The structure analysis was carried out using Dynamics Perturbation Analysis (DPA), which predicts functional sites at control points where interactions greatly perturb protein vibrations. The text mining extracts mentions of residues in the literature, and predicts that residues mentioned are functionally important. We assessed the significance of each of these methods by analyzing their performance in finding known functional sites (specifically, small-molecule binding sites and catalytic sites) in about 100,000 publicly available protein structures. The DPA predictions recapitulated many of the functional site annotations and preferentially recovered binding sites annotated as biologically relevant vs. those annotated as potentially spurious. The text-based predictions were also substantially supported by the functional site annotations: compared to other residues, residues mentioned in text were roughly six times more likely to be found in a functional site. The overlap of predictions with annotations improved when the text-based and structure-based methods agreed. Our analysis also yielded new high-quality predictions of many functional site residues that were not catalogued in the curated data sources we inspected. We conclude that both DPA and text mining independently provide valuable high-throughput protein functional site predictions, and that integrating the two methods using LEAP-FS further improves the quality of these predictions. PMID:22393388

Acquisition of Picture Exchange-Based vs. Signed Mands and Implications to Teach Functional Communication Skills to Children with Autism

ERIC Educational Resources Information Center

Nam, Sang S.; Hwang, Young S.

2016-01-01

A literature review was conducted to describe important concepts involved in functional analysis of verbal behavior as well as to evaluate empirical research findings on acquisition of picture exchange-based vs. signed mands to suggest instructional implications for teachers and therapists to teach functional communication skills to children with…

Efficacy of a Systematic Process for Developing Function-Based Treatment for Young Children with Disabilities

ERIC Educational Resources Information Center

Aldosari, Mubarak S.

2016-01-01

This study conducted an in-depth analysis of the efficacy of the Decision Model in the development of function-based treatments for disruptive behaviors in four toddlers with disabilities aged from 26 to 34 months in inclusive toddler classrooms. The research was conducted in three parts. In Part 1, a functional behavioral assessment was conducted…

The Fixed-Links Model in Combination with the Polynomial Function as a Tool for Investigating Choice Reaction Time Data

ERIC Educational Resources Information Center

Schweizer, Karl

2006-01-01

A model with fixed relations between manifest and latent variables is presented for investigating choice reaction time data. The numbers for fixation originate from the polynomial function. Two options are considered: the component-based (1 latent variable for each component of the polynomial function) and composite-based options (1 latent…

The Effect of Self-Reported and Performance-Based Functional Impairment on Future Hospital Costs of Community-Dwelling Older Persons

ERIC Educational Resources Information Center

Reuben, David B.; Seeman, Teresa E.; Keeler, Emmett; Hayes, Risa P.; Bowman, Lee; Sewall, Ase; Hirsch, Susan H.; Wallace, Robert B.; Guralnik, Jack M.

2004-01-01

Purpose: We determined the prognostic value of self-reported and performance-based measurement of function, including functional transitions and combining different measurement approaches, on utilization. Design and Methods: Our cohort study used the 6th, 7th, and 10th waves of three sites of the Established Populations for Epidemiologic Studies…

Improving Implementation of Function-Based Interventions: Self-Monitoring, Data Collection, and Data Review

ERIC Educational Resources Information Center

Pinkelman, Sarah E.; Horner, Robert H.

2017-01-01

The success of function-based interventions depends not just on the quality of procedures but also on the extent to which procedures are implemented as planned. Too often in schools, effort is committed to functional assessment and behavior support plan design, only to be followed by weak implementation. This study used a multiple baseline across…

[Functional diversity characteristics of canopy tree species of Jianfengling tropical montane rainforest on Hainan Island, China.

PubMed

Xu, Ge Xi; Shi, Zuo Min; Tang, Jing Chao; Liu, Shun; Ma, Fan Qiang; Xu, Han; Liu, Shi Rong; Li, Yi de

2016-11-18

Based on three 1-hm 2 plots of Jianfengling tropical montane rainforest on Hainan Island, 11 commom used functional traits of canopy trees were measured. After combining with topographical factors and trees census data of these three plots, we compared the impacts of weighted species abundance on two functional dispersion indices, mean pairwise distance (MPD) and mean nearest taxon distance (MNTD), by using single- and multi-dimensional traits, respectively. The relationship between functional richness of the forest canopies and species abundance was analyzed. We used a null model approach to explore the variations in standardized size effects of MPD and MNTD, which were weighted by species abundance and eliminated the influences of species richness diffe-rences among communities, and assessed functional diversity patterns of the forest canopies and their responses to local habitat heterogeneity at community's level. The results showed that variation in MPD was greatly dependent on the dimensionalities of functional traits as well as species abundance. The correlations between weighted and non-weighted MPD based on different dimensional traits were relatively weak (R=0.359-0.628). On the contrary, functional traits and species abundance had relatively weak effects on MNTD, which brought stronger correlations between weighted and non-weighted MNTD based on different dimensional traits (R=0.746-0.820). Functional dispersion of the forest canopies were generally overestimated when using non-weighted MPD and MNTD. Functional richness of the forest canopies showed an exponential relationship with species abundance (F=128.20; R 2 =0.632; AIC=97.72; P＜0.001), which might exist a species abundance threshold value. Patterns of functional diversity of the forest canopies based on different dimensional functional traits and their habitat responses showed variations in some degree. Forest canopies in the valley usually had relatively stronger biological competition, and functional diversity was higher than expected functional diversity randomized by null model, which indicated dispersed distribution of functional traits among canopy tree species in this habitat. However, the functional diversity of the forest canopies tended to be close or lower than randomization in the other habitat types, which demonstrated random or clustered distribution of the functional traits among canopy tree species.

Effects of experience-based group therapy on cognitive and physical functions and psychological symptoms of elderly people with mild dementia.

PubMed

Kim, Hwan-Hee

2015-07-01

[Purpose] The purpose of this study was to investigate the effect of experience-based group therapy consisting of cooking and physical activities for elderly people with mild dementia on their cognitive and physical function, as well as on their psychological symptoms. [Subjects] The subjects of this study were 12 older adults with mild dementia (3 males, 9 females; 76.75 ± 3.61 years) who voluntarily consented to participate in the study. [Methods] In total, 12 subjects received experience-based group therapy for 2 hours per session once per week, totaling 10 sessions. Cognitive function was evaluated using the Mini Mental State Examination-Korean (MMSE-K), and physical function was evaluated using the Geriatric Physical health condition measurement Tool (GPT). The Geriatric Depression Scale Korean Version (GDS-K) and Geriatric Quality of Life-Dementia (GQOL-D) were used to measure psychological symptoms. [Results] There were significant differences between the MMSE-K, GPT, GDS-K, and GQOL-D scores of before and after group therapy. [Conclusion] In conclusion, it is regarded that cognitive function, physical function, and psychological health improved through experience-based group therapy.

Neurophysiological substrates of stroke patients with motor imagery-based Brain-Computer Interface training.

PubMed

Li, Mingfen; Liu, Ye; Wu, Yi; Liu, Sirao; Jia, Jie; Zhang, Liqing

2014-06-01

We investigated the efficacy of motor imagery-based Brain Computer Interface (MI-based BCI) training for eight stroke patients with severe upper extremity paralysis using longitudinal clinical assessments. The results were compared with those of a control group (n = 7) that only received FES (Functional Electrical Stimulation) treatment besides conventional therapies. During rehabilitation training, changes in the motor function of the upper extremity and in the neurophysiologic electroencephalographic (EEG) were observed for two groups. After 8 weeks of training, a significant improvement in the motor function of the upper extremity for the BCI group was confirmed (p < 0.05 for ARAT), simultaneously with the activation of bilateral cerebral hemispheres. Additionally, event-related desynchronization (ERD) of the affected sensorimotor cortexes (SMCs) was significantly enhanced when compared to the pretraining course, which was only observed in the BCI group (p < 0.05). Furthermore, the activation of affected SMC and parietal lobe were determined to contribute to motor function recovery (p < 0.05). In brief, our findings demonstrate that MI-based BCI training can enhance the motor function of the upper extremity for stroke patients by inducing the optimal cerebral motor functional reorganization.

Preparation and functionalization of graphene nanocomposites for biomedical applications

PubMed Central

Yang, Kai; Feng, Liangzhu; Hong, Hao; Cai, Weibo; Liu, Zhuang

2013-01-01

Functionalized nano-graphene– and graphene-based nanocomposites have gained tremendous attention in the area of biomedicine in recent years owing to their biocompatibility, the ease with which they can be functionalized and their properties such as thermal and electrical conductivity. potential applications for functionalized nanoparticles range from drug delivery and multimodal imaging to exploitation of the electrical properties of graphene toward the preparation of biosensing devices. this protocol covers the preparation, functionalization and bioconjugation of various graphene derivatives and nanocomposites. starting from graphite, the preparations of graphene oxide (GO), reduced GO (RGO) and magnetic GO–based nanocomposite, as well as how to functionalize them with biocompatible polymers such as polyethylene glycol (PEG), are described in detail. We also provide procedures for 125I radiolabeling of PEGylated GO and the preparation of GO-based gene carriers; other bioconjugation approaches including drug loading, antibody conjugation and fluorescent labeling are similar to those described previously and used for bioconjugation of PEGylated carbon nanotubes. We hope this article will help researchers in this field to fabricate graphene-based bioconjugates with high reproducibility for various applications in biomedicine. the sample preparation procedures take various times ranging from 1 to 2 d. PMID:24202553

Functional connectivity analysis of the neural bases of emotion regulation: A comparison of independent component method with density-based k-means clustering method.

PubMed

Zou, Ling; Guo, Qian; Xu, Yi; Yang, Biao; Jiao, Zhuqing; Xiang, Jianbo

2016-04-29

Functional magnetic resonance imaging (fMRI) is an important tool in neuroscience for assessing connectivity and interactions between distant areas of the brain. To find and characterize the coherent patterns of brain activity as a means of identifying brain systems for the cognitive reappraisal of the emotion task, both density-based k-means clustering and independent component analysis (ICA) methods can be applied to characterize the interactions between brain regions involved in cognitive reappraisal of emotion. Our results reveal that compared with the ICA method, the density-based k-means clustering method provides a higher sensitivity of polymerization. In addition, it is more sensitive to those relatively weak functional connection regions. Thus, the study concludes that in the process of receiving emotional stimuli, the relatively obvious activation areas are mainly distributed in the frontal lobe, cingulum and near the hypothalamus. Furthermore, density-based k-means clustering method creates a more reliable method for follow-up studies of brain functional connectivity.

Gain attention, enhance memory, and improve learning with brain-based strategies.

PubMed

Restaino, Rusti

2011-05-01

Applying what we know about brain function to both traditional and online teaching is easy. This column discusses brain function and "tips" for structuring teaching based on it. Copyright 2011, SLACK Incorporated.

Wavelet analysis techniques applied to removing varying spectroscopic background in calibration model for pear sugar content

NASA Astrophysics Data System (ADS)

Liu, Yande; Ying, Yibin; Lu, Huishan; Fu, Xiaping

2005-11-01

A new method is proposed to eliminate the varying background and noise simultaneously for multivariate calibration of Fourier transform near infrared (FT-NIR) spectral signals. An ideal spectrum signal prototype was constructed based on the FT-NIR spectrum of fruit sugar content measurement. The performances of wavelet based threshold de-noising approaches via different combinations of wavelet base functions were compared. Three families of wavelet base function (Daubechies, Symlets and Coiflets) were applied to estimate the performance of those wavelet bases and threshold selection rules by a series of experiments. The experimental results show that the best de-noising performance is reached via the combinations of Daubechies 4 or Symlet 4 wavelet base function. Based on the optimization parameter, wavelet regression models for sugar content of pear were also developed and result in a smaller prediction error than a traditional Partial Least Squares Regression (PLSR) mode.

Online selective kernel-based temporal difference learning.

PubMed

Chen, Xingguo; Gao, Yang; Wang, Ruili

2013-12-01

In this paper, an online selective kernel-based temporal difference (OSKTD) learning algorithm is proposed to deal with large scale and/or continuous reinforcement learning problems. OSKTD includes two online procedures: online sparsification and parameter updating for the selective kernel-based value function. A new sparsification method (i.e., a kernel distance-based online sparsification method) is proposed based on selective ensemble learning, which is computationally less complex compared with other sparsification methods. With the proposed sparsification method, the sparsified dictionary of samples is constructed online by checking if a sample needs to be added to the sparsified dictionary. In addition, based on local validity, a selective kernel-based value function is proposed to select the best samples from the sample dictionary for the selective kernel-based value function approximator. The parameters of the selective kernel-based value function are iteratively updated by using the temporal difference (TD) learning algorithm combined with the gradient descent technique. The complexity of the online sparsification procedure in the OSKTD algorithm is O(n). In addition, two typical experiments (Maze and Mountain Car) are used to compare with both traditional and up-to-date O(n) algorithms (GTD, GTD2, and TDC using the kernel-based value function), and the results demonstrate the effectiveness of our proposed algorithm. In the Maze problem, OSKTD converges to an optimal policy and converges faster than both traditional and up-to-date algorithms. In the Mountain Car problem, OSKTD converges, requires less computation time compared with other sparsification methods, gets a better local optima than the traditional algorithms, and converges much faster than the up-to-date algorithms. In addition, OSKTD can reach a competitive ultimate optima compared with the up-to-date algorithms.

The functions of hospital-based home care for people with severe mental illness in Taiwan.

PubMed

Huang, Xuan-Yi; Lin, Mei-Jue; Yang, Tuz-Ching; Hsu, Yuan-Shan

2010-02-01

The purposes of this study were to understand the functions of hospital-based home care for people with severe mental illness in Taiwan, and the factors that affect functions of professionals who provide hospital-based home care. Hospital-based home care is a service which provides those people with serious mental illnesses who are in crisis and who are candidates for admission to hospital. Home care has been shown to have several advantages over inpatient treatment. However, there is a lack of knowledge about the functions of hospital-based home care for people with severe mental illness in Taiwan. This qualitative study was based on the grounded theory method of Strauss and Corbin. The study was conducted in six different hospital areas in central Taiwan in 2007-2008. Data were collected using semi-structured face-to-face interviews. Constant comparative analysis continued during the open, axial and selective coding processes until data saturation occurred. Participants were selected by theoretical sampling. When theoretical saturation was achieved, 21 clients with mental illness, 19 carers and 25 professionals were interviewed. Several functions were found when these professionals provided hospital-based home care services for people with severe mental illness in Taiwan, including stabilising the clients illness, supplying emergency care services, improving life-coping abilities, employment and welfare assistance, emotional support for both clients and carers, assistance with future and long-term arrangements and assistance with communication between carers and clients. Hospital-based home care provides several important services for helping clients and their families to live in the community. The recommendations based on the findings of this study can be used as a guide to improve the delivery of hospital-based home care services to community-dwelling clients with severe mental illness and their carers.

Automated prediction of protein function and detection of functional sites from structure.

PubMed

Pazos, Florencio; Sternberg, Michael J E

2004-10-12

Current structural genomics projects are yielding structures for proteins whose functions are unknown. Accordingly, there is a pressing requirement for computational methods for function prediction. Here we present PHUNCTIONER, an automatic method for structure-based function prediction using automatically extracted functional sites (residues associated to functions). The method relates proteins with the same function through structural alignments and extracts 3D profiles of conserved residues. Functional features to train the method are extracted from the Gene Ontology (GO) database. The method extracts these features from the entire GO hierarchy and hence is applicable across the whole range of function specificity. 3D profiles associated with 121 GO annotations were extracted. We tested the power of the method both for the prediction of function and for the extraction of functional sites. The success of function prediction by our method was compared with the standard homology-based method. In the zone of low sequence similarity (approximately 15%), our method assigns the correct GO annotation in 90% of the protein structures considered, approximately 20% higher than inheritance of function from the closest homologue.

Resting State Functional Connectivity in Mild Traumatic Brain Injury at the Acute Stage: Independent Component and Seed-Based Analyses

PubMed Central

Iraji, Armin; Benson, Randall R.; Welch, Robert D.; O'Neil, Brian J.; Woodard, John L.; Imran Ayaz, Syed; Kulek, Andrew; Mika, Valerie; Medado, Patrick; Soltanian-Zadeh, Hamid; Liu, Tianming; Haacke, E. Mark

2015-01-01

Abstract Mild traumatic brain injury (mTBI) accounts for more than 1 million emergency visits each year. Most of the injured stay in the emergency department for a few hours and are discharged home without a specific follow-up plan because of their negative clinical structural imaging. Advanced magnetic resonance imaging (MRI), particularly functional MRI (fMRI), has been reported as being sensitive to functional disturbances after brain injury. In this study, a cohort of 12 patients with mTBI were prospectively recruited from the emergency department of our local Level-1 trauma center for an advanced MRI scan at the acute stage. Sixteen age- and sex-matched controls were also recruited for comparison. Both group-based and individual-based independent component analysis of resting-state fMRI (rsfMRI) demonstrated reduced functional connectivity in both posterior cingulate cortex (PCC) and precuneus regions in comparison with controls, which is part of the default mode network (DMN). Further seed-based analysis confirmed reduced functional connectivity in these two regions and also demonstrated increased connectivity between these regions and other regions of the brain in mTBI. Seed-based analysis using the thalamus, hippocampus, and amygdala regions further demonstrated increased functional connectivity between these regions and other regions of the brain, particularly in the frontal lobe, in mTBI. Our data demonstrate alterations of multiple brain networks at the resting state, particularly increased functional connectivity in the frontal lobe, in response to brain concussion at the acute stage. Resting-state functional connectivity of the DMN could serve as a potential biomarker for improved detection of mTBI in the acute setting. PMID:25285363

Modeling corneal surfaces with rational functions for high-speed videokeratoscopy data compression.

PubMed

Schneider, Martin; Iskander, D Robert; Collins, Michael J

2009-02-01

High-speed videokeratoscopy is an emerging technique that enables study of the corneal surface and tear-film dynamics. Unlike its static predecessor, this new technique results in a very large amount of digital data for which storage needs become significant. We aimed to design a compression technique that would use mathematical functions to parsimoniously fit corneal surface data with a minimum number of coefficients. Since the Zernike polynomial functions that have been traditionally used for modeling corneal surfaces may not necessarily correctly represent given corneal surface data in terms of its optical performance, we introduced the concept of Zernike polynomial-based rational functions. Modeling optimality criteria were employed in terms of both the rms surface error as well as the point spread function cross-correlation. The parameters of approximations were estimated using a nonlinear least-squares procedure based on the Levenberg-Marquardt algorithm. A large number of retrospective videokeratoscopic measurements were used to evaluate the performance of the proposed rational-function-based modeling approach. The results indicate that the rational functions almost always outperform the traditional Zernike polynomial approximations with the same number of coefficients.

Non-covalently functionalized carbon nanostructures for synthesizing carbon-based hybrid nanomaterials.

PubMed

Li, Haiqing; Song, Sing I; Song, Ga Young; Kim, Il

2014-02-01

Carbon nanostructures (CNSs) such as carbon nanotubes, graphene sheets, and nanodiamonds provide an important type of substrate for constructing a variety of hybrid nanomaterials. However, their intrinsic chemistry-inert surfaces make it indispensable to pre-functionalize them prior to immobilizing additional components onto their surfaces. Currently developed strategies for functionalizing CNSs include covalent and non-covalent approaches. Conventional covalent treatments often damage the structure integrity of carbon surfaces and adversely affect their physical properties. In contrast, the non-covalent approach offers a non-destructive way to modify CNSs with desired functional surfaces, while reserving their intrinsic properties. Thus far, a number of surface modifiers including aromatic compounds, small-molecular surfactants, amphiphilic polymers, and biomacromolecules have been developed to non-covalently functionalize CNS surfaces. Mediated by these surface modifiers, various functional components such as organic species and inorganic nanoparticles were further decorated onto their surfaces, resulting in versatile carbon-based hybrid nanomaterials with broad applications in chemical engineering and biomedical areas. In this review, the recent advances in the generation of such hybrid nanostructures based on non-covalently functionalized CNSs will be reviewed.

Non-equilibrium Green's function calculation of AlGaAs-well-based and GaSb-based terahertz quantum cascade laser structures

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

Yasuda, H., E-mail: yasuda@nict.go.jp; Hosako, I.

2015-03-16

We investigate the performance of terahertz quantum cascade lasers (THz-QCLs) based on Al{sub x}Ga{sub 1−x}As/Al{sub y}Ga{sub 1−y}As and GaSb/AlGaSb material systems to realize higher-temperature operation. Calculations with the non-equilibrium Green's function method reveal that the AlGaAs-well-based THz-QCLs do not show improved performance, mainly because of alloy scattering in the ternary compound semiconductor. The GaSb-based THz-QCLs offer clear advantages over GaAs-based THz-QCLs. Weaker longitudinal optical phonon–electron interaction in GaSb produces higher peaks in the spectral functions of the lasing levels, which enables more electrons to be accumulated in the upper lasing level.

A dual change model of life satisfaction and functioning for individuals with schizophrenia

PubMed Central

Edmondson, Melissa; Pahwa, Rohini; Lee, Karen Kyeunghae; Hoe, Maanse; Brekke, John S.

2013-01-01

Despite the notion that increases in functioning should be associated with increases in life satisfaction in schizophrenia, research has often found no association between the two. Dual change models of global and domain-specific life satisfaction and functioning were examined in 145 individuals with schizophrenia receiving community-based services over 12 months. Functioning and satisfaction were measured using the Role Functioning Scale and Satisfaction with Life Scale. Data were analyzed using latent growth curve modeling. Improvement in global life satisfaction was associated with improvement in overall functioning over time. Satisfaction with living situation also improved as independent functioning improved. Work satisfaction did not improve as work functioning improved. Although social functioning improved, satisfaction with social relationships did not. The link between overall functioning and global life satisfaction provides support for a recovery-based orientation to community based psychosocial rehabilitation services. When examining sub-domains, the link between outcomes and subjective experience suggests a more complex picture than previously found. These findings are crucial to interventions and programs aimed at improving functioning and the subjective experiences of consumers recovering from mental illness. Interventions that show improvements in functional outcomes can assume that they will show concurrent improvements in global life satisfaction as well and in satisfaction with independent living. Interventions geared toward improving social functioning will need to consider the complexity of social relationships and how they affect satisfaction associated with personal relationships. Interventions geared towards improving work functioning will need to consider how the quality and level of work affect satisfaction with employment. PMID:22591780

Functional Risk Modeling for Lunar Surface Systems

NASA Technical Reports Server (NTRS)

Thomson, Fraser; Mathias, Donovan; Go, Susie; Nejad, Hamed

2010-01-01

We introduce an approach to risk modeling that we call functional modeling , which we have developed to estimate the capabilities of a lunar base. The functional model tracks the availability of functions provided by systems, in addition to the operational state of those systems constituent strings. By tracking functions, we are able to identify cases where identical functions are provided by elements (rovers, habitats, etc.) that are connected together on the lunar surface. We credit functional diversity in those cases, and in doing so compute more realistic estimates of operational mode availabilities. The functional modeling approach yields more realistic estimates of the availability of the various operational modes provided to astronauts by the ensemble of surface elements included in a lunar base architecture. By tracking functional availability the effects of diverse backup, which often exists when two or more independent elements are connected together, is properly accounted for.

Functional Enzyme-Based Approach for Linking Microbial Community Functions with Biogeochemical Process Kinetics

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

Li, Minjing; Qian, Wei-jun; Gao, Yuqian

The kinetics of biogeochemical processes in natural and engineered environmental systems are typically described using Monod-type or modified Monod-type models. These models rely on biomass as surrogates for functional enzymes in microbial community that catalyze biogeochemical reactions. A major challenge to apply such models is the difficulty to quantitatively measure functional biomass for constraining and validating the models. On the other hand, omics-based approaches have been increasingly used to characterize microbial community structure, functions, and metabolites. Here we proposed an enzyme-based model that can incorporate omics-data to link microbial community functions with biogeochemical process kinetics. The model treats enzymes asmore » time-variable catalysts for biogeochemical reactions and applies biogeochemical reaction network to incorporate intermediate metabolites. The sequences of genes and proteins from metagenomes, as well as those from the UniProt database, were used for targeted enzyme quantification and to provide insights into the dynamic linkage among functional genes, enzymes, and metabolites that are necessary to be incorporated in the model. The application of the model was demonstrated using denitrification as an example by comparing model-simulated with measured functional enzymes, genes, denitrification substrates and intermediates« less

The functional IME: A linkage of expertise across the disability continuum.

PubMed

Clifton, David W

2006-01-01

Disability assessment remains a significant challenge especially in welfare systems like workers' compensation and disability insurance. Many of today's managed care strategies do not impact on the seminal issue of return to gainful employment. Employers, insurers, attorneys and case managers routinely request independent medical examinations (IMEs) as a means of determining degree of disability, functional limitations, work restrictions and "estimated" physical capacities. However, this approach is limited because physicians are not trained in the functional model of disability assessment. IMEs address pathology and impairments which represent a portion of the disability continuum described by the World Health Organization, Nagi, Guccione and others [e.g. pathology-impairment-disability-handicap]. Functional capacity evaluations or FCEs are often performed by physical and occupational therapists who are trained in a function-based model of disability assessment. Unlike an IME physician who completes "Estimated Physical Capacities", therapists measure actual physical functioning. The value of both IMEs and FCEs can be enhanced through a "functional IME" that combines both models; medical-based examination and a function-based disability evaluation. This combination enhances the assessment of the relationship of pathology to impairment and impairment to disability status especially, in musculoskeletal disorders which tend to drive costs in workers' compensation.

Outcomes for Students Receiving School-Based Physical Therapy as Measured by the School Function Assessment.

PubMed

Effgen, Susan K; McCoy, Sarah Westcott; Chiarello, Lisa A; Jeffries, Lynn M; Starnes, Catherine; Bush, Heather M

2016-01-01

To describe School Function Assessment (SFA) outcomes after 6 months of school-based physical therapy and the effects of age and gross motor function on outcomes. Within 28 states, 109 physical therapists and 296 of their students with disabilities, ages 5 to 12 years, participated. After training, therapists completed 10 SFA scales on students near the beginning and end of the school year. Criterion scores for many students remained stable (46%-59%) or improved (37%-51%) with the most students improving in Participation and Maintaining/Changing Positions. Students aged 5 to 7 years showed greater change than 8- to 12-year-olds on 5 scales. Students with higher gross motor function (Gross Motor Function Classification System levels I vs IV/V and II/III vs IV/V) showed greater change on 9 scales. Positive SFA change was recorded in students receiving school-based physical therapy; however, the SFA is less sensitive for older students and those with lower functional movement.

Decreased functional connectivity of insula-based network in young adults with internet gaming disorder.

PubMed

Zhang, Yanzhen; Mei, Wei; Zhang, John X; Wu, Qiulin; Zhang, Wei

2016-09-01

The insula is a region that integrates interoception and drug urges, but little is known about its role in behavioral addiction such as internet addiction. We investigated insula-based functional connectivity in participants with internet gaming disorder (IGD) and healthy controls (HC) using resting-state functional MRI. The right and left insula subregions (posterior, ventroanterior, and dorsoanterior) were used as seed regions in a connectivity analysis. Compared with the HC group, the IGD group showed decreased functional connectivity between left posterior insula and bilateral supplementary motor area and middle cingulated cortex, between right posterior insula and right superior frontal gyrus, and decreased functional integration between insular subregions. The finding of reduced functional connectivity between the interoception and the motor/executive control regions is interpreted to reflect reduced ability to inhibit motor responses to internet gaming or diminished executive control over craving for internet gaming in IGD. The results support the hypothesis that IGD is associated with altered insula-based network, similar to substance addiction such as smoking.

Compressed sparse tensor based quadrature for vibrational quantum mechanics integrals

DOE PAGES

Rai, Prashant; Sargsyan, Khachik; Najm, Habib N.

2018-03-20

A new method for fast evaluation of high dimensional integrals arising in quantum mechanics is proposed. Here, the method is based on sparse approximation of a high dimensional function followed by a low-rank compression. In the first step, we interpret the high dimensional integrand as a tensor in a suitable tensor product space and determine its entries by a compressed sensing based algorithm using only a few function evaluations. Secondly, we implement a rank reduction strategy to compress this tensor in a suitable low-rank tensor format using standard tensor compression tools. This allows representing a high dimensional integrand function asmore » a small sum of products of low dimensional functions. Finally, a low dimensional Gauss–Hermite quadrature rule is used to integrate this low-rank representation, thus alleviating the curse of dimensionality. Finally, numerical tests on synthetic functions, as well as on energy correction integrals for water and formaldehyde molecules demonstrate the efficiency of this method using very few function evaluations as compared to other integration strategies.« less

Characterizing bonding patterns in diradicals and triradicals by density-based wave function analysis: A uniform approach

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

Orms, Natalie; Rehn, Dirk; Dreuw, Andreas

Density-based wave function analysis enables unambiguous comparisons of electronic structure computed by different methods and removes ambiguity of orbital choices. Here, we use this tool to investigate the performance of different spin-flip methods for several prototypical diradicals and triradicals. In contrast to previous calibration studies that focused on energy gaps between high and low spin-states, we focus on the properties of the underlying wave functions, such as the number of effectively unpaired electrons. Comparison of different density functional and wave function theory results provides insight into the performance of the different methods when applied to strongly correlated systems such asmore » polyradicals. We also show that canonical molecular orbitals for species like large copper-containing diradicals fail to correctly represent the underlying electronic structure due to highly non-Koopmans character, while density-based analysis of the same wave function delivers a clear picture of bonding pattern.« less

A Preliminary Examination of Negative Life Events and Sexual Assault Victimization as Predictors of Psychological Functioning in Female College Students: Does One Matter More Than the Other?

PubMed

Chang, Edward C; Lee, Jerin; Morris, Lily E; Lucas, Abigael G; Chang, Olivia D; Hirsch, Jameson K

2017-07-01

The present study examined negative life events (NLEs) and sexual assault victimization as predictors of positive and negative psychological functioning in a sample of 151 female college students. Results obtained from conducting regression analyses indicated several notable patterns. NLEs, compared with sexual assault victimization, were a stronger negative predictor of positive functioning based on indices related to subjective well-being (e.g., life satisfaction, positive affect). Alternatively, sexual assault victimization, compared with NLEs, was a stronger positive predictor of negative functioning based on indices related to posttraumatic stress disorder symptoms (e.g., anxiety) and related conditions (e.g., alcohol use). Furthermore, both NLEs and sexual assault victimization were found to be positive predictors of negative functioning based on indices related to suicide risk (e.g., depressive symptoms, suicidal behaviors). Overall, our findings indicate that both NLEs and sexual assault victimization represent important and distinct predictors of psychological functioning in female college students.

Exponential-fitted methods for integrating stiff systems of ordinary differential equations: Applications to homogeneous gas-phase chemical kinetics

NASA Technical Reports Server (NTRS)

Pratt, D. T.

1984-01-01

Conventional algorithms for the numerical integration of ordinary differential equations (ODEs) are based on the use of polynomial functions as interpolants. However, the exact solutions of stiff ODEs behave like decaying exponential functions, which are poorly approximated by polynomials. An obvious choice of interpolant are the exponential functions themselves, or their low-order diagonal Pade (rational function) approximants. A number of explicit, A-stable, integration algorithms were derived from the use of a three-parameter exponential function as interpolant, and their relationship to low-order, polynomial-based and rational-function-based implicit and explicit methods were shown by examining their low-order diagonal Pade approximants. A robust implicit formula was derived by exponential fitting the trapezoidal rule. Application of these algorithms to integration of the ODEs governing homogenous, gas-phase chemical kinetics was demonstrated in a developmental code CREK1D, which compares favorably with the Gear-Hindmarsh code LSODE in spite of the use of a primitive stepsize control strategy.

Characterizing bonding patterns in diradicals and triradicals by density-based wave function analysis: A uniform approach

DOE PAGES

Orms, Natalie; Rehn, Dirk; Dreuw, Andreas; ...

2017-12-21

Density-based wave function analysis enables unambiguous comparisons of electronic structure computed by different methods and removes ambiguity of orbital choices. Here, we use this tool to investigate the performance of different spin-flip methods for several prototypical diradicals and triradicals. In contrast to previous calibration studies that focused on energy gaps between high and low spin-states, we focus on the properties of the underlying wave functions, such as the number of effectively unpaired electrons. Comparison of different density functional and wave function theory results provides insight into the performance of the different methods when applied to strongly correlated systems such asmore » polyradicals. We also show that canonical molecular orbitals for species like large copper-containing diradicals fail to correctly represent the underlying electronic structure due to highly non-Koopmans character, while density-based analysis of the same wave function delivers a clear picture of bonding pattern.« less

Integration of a satellite ground support system based on analysis of the satellite ground support domain

NASA Technical Reports Server (NTRS)

Pendley, R. D.; Scheidker, E. J.; Levitt, D. S.; Myers, C. R.; Werking, R. D.

1994-01-01

This analysis defines a complete set of ground support functions based on those practiced in real space flight operations during the on-orbit phase of a mission. These functions are mapped against ground support functions currently in use by NASA and DOD. Software components to provide these functions can be hosted on RISC-based work stations and integrated to provide a modular, integrated ground support system. Such modular systems can be configured to provide as much ground support functionality as desired. This approach to ground systems has been widely proposed and prototyped both by government institutions and commercial vendors. The combined set of ground support functions we describe can be used as a standard to evaluate candidate ground systems. This approach has also been used to develop a prototype of a modular, loosely-integrated ground support system, which is discussed briefly. A crucial benefit to a potential user is that all the components are flight-qualified, thus giving high confidence in their accuracy and reliability.

Integration of a satellite ground support system based on analysis of the satellite ground support domain

NASA Astrophysics Data System (ADS)

Pendley, R. D.; Scheidker, E. J.; Levitt, D. S.; Myers, C. R.; Werking, R. D.

1994-11-01

This analysis defines a complete set of ground support functions based on those practiced in real space flight operations during the on-orbit phase of a mission. These functions are mapped against ground support functions currently in use by NASA and DOD. Software components to provide these functions can be hosted on RISC-based work stations and integrated to provide a modular, integrated ground support system. Such modular systems can be configured to provide as much ground support functionality as desired. This approach to ground systems has been widely proposed and prototyped both by government institutions and commercial vendors. The combined set of ground support functions we describe can be used as a standard to evaluate candidate ground systems. This approach has also been used to develop a prototype of a modular, loosely-integrated ground support system, which is discussed briefly. A crucial benefit to a potential user is that all the components are flight-qualified, thus giving high confidence in their accuracy and reliability.

Compressed sparse tensor based quadrature for vibrational quantum mechanics integrals

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

Rai, Prashant; Sargsyan, Khachik; Najm, Habib N.

A new method for fast evaluation of high dimensional integrals arising in quantum mechanics is proposed. Here, the method is based on sparse approximation of a high dimensional function followed by a low-rank compression. In the first step, we interpret the high dimensional integrand as a tensor in a suitable tensor product space and determine its entries by a compressed sensing based algorithm using only a few function evaluations. Secondly, we implement a rank reduction strategy to compress this tensor in a suitable low-rank tensor format using standard tensor compression tools. This allows representing a high dimensional integrand function asmore » a small sum of products of low dimensional functions. Finally, a low dimensional Gauss–Hermite quadrature rule is used to integrate this low-rank representation, thus alleviating the curse of dimensionality. Finally, numerical tests on synthetic functions, as well as on energy correction integrals for water and formaldehyde molecules demonstrate the efficiency of this method using very few function evaluations as compared to other integration strategies.« less

a Comparison Study of Different Kernel Functions for Svm-Based Classification of Multi-Temporal Polarimetry SAR Data

NASA Astrophysics Data System (ADS)

Yekkehkhany, B.; Safari, A.; Homayouni, S.; Hasanlou, M.

2014-10-01

In this paper, a framework is developed based on Support Vector Machines (SVM) for crop classification using polarimetric features extracted from multi-temporal Synthetic Aperture Radar (SAR) imageries. The multi-temporal integration of data not only improves the overall retrieval accuracy but also provides more reliable estimates with respect to single-date data. Several kernel functions are employed and compared in this study for mapping the input space to higher Hilbert dimension space. These kernel functions include linear, polynomials and Radial Based Function (RBF). The method is applied to several UAVSAR L-band SAR images acquired over an agricultural area near Winnipeg, Manitoba, Canada. In this research, the temporal alpha features of H/A/α decomposition method are used in classification. The experimental tests show an SVM classifier with RBF kernel for three dates of data increases the Overall Accuracy (OA) to up to 3% in comparison to using linear kernel function, and up to 1% in comparison to a 3rd degree polynomial kernel function.

Space-time models based on random fields with local interactions

NASA Astrophysics Data System (ADS)

Hristopulos, Dionissios T.; Tsantili, Ivi C.

2016-08-01

The analysis of space-time data from complex, real-life phenomena requires the use of flexible and physically motivated covariance functions. In most cases, it is not possible to explicitly solve the equations of motion for the fields or the respective covariance functions. In the statistical literature, covariance functions are often based on mathematical constructions. In this paper, we propose deriving space-time covariance functions by solving “effective equations of motion”, which can be used as statistical representations of systems with diffusive behavior. In particular, we propose to formulate space-time covariance functions based on an equilibrium effective Hamiltonian using the linear response theory. The effective space-time dynamics is then generated by a stochastic perturbation around the equilibrium point of the classical field Hamiltonian leading to an associated Langevin equation. We employ a Hamiltonian which extends the classical Gaussian field theory by including a curvature term and leads to a diffusive Langevin equation. Finally, we derive new forms of space-time covariance functions.

Improved protein model quality assessments by changing the target function.

PubMed

Uziela, Karolis; Menéndez Hurtado, David; Shu, Nanjiang; Wallner, Björn; Elofsson, Arne

2018-06-01

Protein modeling quality is an important part of protein structure prediction. We have for more than a decade developed a set of methods for this problem. We have used various types of description of the protein and different machine learning methodologies. However, common to all these methods has been the target function used for training. The target function in ProQ describes the local quality of a residue in a protein model. In all versions of ProQ the target function has been the S-score. However, other quality estimation functions also exist, which can be divided into superposition- and contact-based methods. The superposition-based methods, such as S-score, are based on a rigid body superposition of a protein model and the native structure, while the contact-based methods compare the local environment of each residue. Here, we examine the effects of retraining our latest predictor, ProQ3D, using identical inputs but different target functions. We find that the contact-based methods are easier to predict and that predictors trained on these measures provide some advantages when it comes to identifying the best model. One possible reason for this is that contact based methods are better at estimating the quality of multi-domain targets. However, training on the S-score gives the best correlation with the GDT_TS score, which is commonly used in CASP to score the global model quality. To take the advantage of both of these features we provide an updated version of ProQ3D that predicts local and global model quality estimates based on different quality estimates. © 2018 Wiley Periodicals, Inc.

[Standardization of the terms for Chinese herbal functions based on functional targeting].

PubMed

Xiao, Bin; Tao, Ou; Gu, Hao; Wang, Yun; Qiao, Yan-Jiang

2011-03-01

Functional analysis concisely summarizes and concentrates on the therapeutic characteristics and features of Chinese herbal medicine. Standardization of the terms for Chinese herbal functions not only plays a key role in modern research and development of Chinese herbal medicine, but also has far-reaching clinical applications. In this paper, a new method for standardizing the terms for Chinese herbal function was proposed. Firstly, functional targets were collected. Secondly, the pathological conditions and the mode of action of every functional target were determined by analyzing the references. Thirdly, the relationships between the pathological condition and the mode of action were determined based on Chinese medicine theory and data. This three-step approach allows for standardization of the terms for Chinese herbal functions. Promoting the standardization of Chinese medicine terms will benefit the overall clinical application of Chinese herbal medicine.

Distance-Based Functional Diversity Measures and Their Decomposition: A Framework Based on Hill Numbers

PubMed Central

Chiu, Chun-Huo; Chao, Anne

2014-01-01

Hill numbers (or the “effective number of species”) are increasingly used to characterize species diversity of an assemblage. This work extends Hill numbers to incorporate species pairwise functional distances calculated from species traits. We derive a parametric class of functional Hill numbers, which quantify “the effective number of equally abundant and (functionally) equally distinct species” in an assemblage. We also propose a class of mean functional diversity (per species), which quantifies the effective sum of functional distances between a fixed species to all other species. The product of the functional Hill number and the mean functional diversity thus quantifies the (total) functional diversity, i.e., the effective total distance between species of the assemblage. The three measures (functional Hill numbers, mean functional diversity and total functional diversity) quantify different aspects of species trait space, and all are based on species abundance and species pairwise functional distances. When all species are equally distinct, our functional Hill numbers reduce to ordinary Hill numbers. When species abundances are not considered or species are equally abundant, our total functional diversity reduces to the sum of all pairwise distances between species of an assemblage. The functional Hill numbers and the mean functional diversity both satisfy a replication principle, implying the total functional diversity satisfies a quadratic replication principle. When there are multiple assemblages defined by the investigator, each of the three measures of the pooled assemblage (gamma) can be multiplicatively decomposed into alpha and beta components, and the two components are independent. The resulting beta component measures pure functional differentiation among assemblages and can be further transformed to obtain several classes of normalized functional similarity (or differentiation) measures, including N-assemblage functional generalizations of the classic Jaccard, Sørensen, Horn and Morisita-Horn similarity indices. The proposed measures are applied to artificial and real data for illustration. PMID:25000299

Distance-based functional diversity measures and their decomposition: a framework based on Hill numbers.

PubMed

Chiu, Chun-Huo; Chao, Anne

2014-01-01

Hill numbers (or the "effective number of species") are increasingly used to characterize species diversity of an assemblage. This work extends Hill numbers to incorporate species pairwise functional distances calculated from species traits. We derive a parametric class of functional Hill numbers, which quantify "the effective number of equally abundant and (functionally) equally distinct species" in an assemblage. We also propose a class of mean functional diversity (per species), which quantifies the effective sum of functional distances between a fixed species to all other species. The product of the functional Hill number and the mean functional diversity thus quantifies the (total) functional diversity, i.e., the effective total distance between species of the assemblage. The three measures (functional Hill numbers, mean functional diversity and total functional diversity) quantify different aspects of species trait space, and all are based on species abundance and species pairwise functional distances. When all species are equally distinct, our functional Hill numbers reduce to ordinary Hill numbers. When species abundances are not considered or species are equally abundant, our total functional diversity reduces to the sum of all pairwise distances between species of an assemblage. The functional Hill numbers and the mean functional diversity both satisfy a replication principle, implying the total functional diversity satisfies a quadratic replication principle. When there are multiple assemblages defined by the investigator, each of the three measures of the pooled assemblage (gamma) can be multiplicatively decomposed into alpha and beta components, and the two components are independent. The resulting beta component measures pure functional differentiation among assemblages and can be further transformed to obtain several classes of normalized functional similarity (or differentiation) measures, including N-assemblage functional generalizations of the classic Jaccard, Sørensen, Horn and Morisita-Horn similarity indices. The proposed measures are applied to artificial and real data for illustration.

Exploring the limit of accuracy for density functionals based on the generalized gradient approximation: Local, global hybrid, and range-separated hybrid functionals with and without dispersion corrections

DOE PAGES

Mardirossian, Narbe; Head-Gordon, Martin

2014-03-25

The limit of accuracy for semi-empirical generalized gradient approximation (GGA) density functionals is explored in this paper by parameterizing a variety of local, global hybrid, and range-separated hybrid functionals. The training methodology employed differs from conventional approaches in 2 main ways: (1) Instead of uniformly truncating the exchange, same-spin correlation, and opposite-spin correlation functional inhomogeneity correction factors, all possible fits up to fourth order are considered, and (2) Instead of selecting the optimal functionals based solely on their training set performance, the fits are validated on an independent test set and ranked based on their overall performance on the trainingmore » and test sets. The 3 different methods of accounting for exchange are trained both with and without dispersion corrections (DFT-D2 and VV10), resulting in a total of 491 508 candidate functionals. For each of the 9 functional classes considered, the results illustrate the trade-off between improved training set performance and diminished transferability. Since all 491 508 functionals are uniformly trained and tested, this methodology allows the relative strengths of each type of functional to be consistently compared and contrasted. Finally, the range-separated hybrid GGA functional paired with the VV10 nonlocal correlation functional emerges as the most accurate form for the present training and test sets, which span thermochemical energy differences, reaction barriers, and intermolecular interactions involving lighter main group elements.« less

Smart and functional polymer materials for smart and functional microfluidic instruments

NASA Astrophysics Data System (ADS)

Gray, Bonnie L.

2014-04-01

As microfluidic systems evolve from "chip-in-the-lab" to true portable lab-on-a-chip (LoC) or lab-in-a-package (LiP) microinstrumentation, there is a need for increasingly miniaturized sensors, actuators, and integration/interconnect technologies with high levels of functionality and self-direction. Furthermore, as microfluidic instruments are increasingly realized in polymer-based rather than glass- or silicon- based platforms, there is a need to realize these highly functional components in materials that are polymer-compatible. Polymers that are altered to possess basic functionality, and even higher-functioning "smart" polymer materials, may help to realize high-functioning and selfdirecting portable microinstrumentation. Stimuli-responsive hydrogels have been recognized for over a decade as beneficial to the development of smart microfluidics systems and instrumentation. In addition, functional materials such as conductive and magnetic composite polymers are being increasingly employed to push microfluidics systems to greater degrees of functionality, portability, and/or flexibility for wearable/implantable systems. Functional and smart polymer materials can be employed to realize electrodes, electronic routing, heaters, mixers, valves, pumps, sensors, and interconnect structures in polymer-based microfluidic systems. Stimuli for such materials can be located on-chip or in a small package, thus greatly increasing the degree of portability and the potential for mechanical flexibility of such systems. This paper will examine the application of functional polymer materials to the development of high-functioning microfluidics instruments with a goal towards self-direction.