All-electron mixed basis G W calculations of TiO2 and ZnO crystals
NASA Astrophysics Data System (ADS)
Zhang, Ming; Ono, Shota; Nagatsuka, Naoki; Ohno, Kaoru
2016-04-01
In transition metal oxide systems, there exists a serious discrepancy between the theoretical quasiparticle energies and the experimental photoemission energies. To improve the accuracy of electronic structure calculations for these systems, we use the all-electron mixed basis GW method, in which single-particle wave functions are accurately described by the linear combinations of plane waves and atomic orbitals. We adopt the full ω integration to evaluate the correlation part of the self-energy and compare the results with those obtained by plasmon pole models. We present the quasiparticle energies and band gap of titanium dioxide (TiO2) and zinc oxide (ZnO) within the one-shot GW approximation. The results are in reasonable agreement with experimental data in the case of TiO2 but underestimated by about 0.6-1.4 eV from experimental data in the case of ZnO, although our results are comparable to previous one-shot GW calculations. We also explain a new approach to perform ω integration very efficiently and accurately.
Kuwahara, Riichi; Tadokoro, Yoichi; Ohno, Kaoru
2014-08-28
In this paper, we calculate kinetic and potential energy contributions to the electronic ground-state total energy of several isolated atoms (He, Be, Ne, Mg, Ar, and Ca) by using the local density approximation (LDA) in density functional theory, the Hartree-Fock approximation (HFA), and the self-consistent GW approximation (GWA). To this end, we have implemented self-consistent HFA and GWA routines in our all-electron mixed basis code, TOMBO. We confirm that virial theorem is fairly well satisfied in all of these approximations, although the resulting eigenvalue of the highest occupied molecular orbital level, i.e., the negative of the ionization potential, is in excellent agreement only in the case of the GWA. We find that the wave function of the lowest unoccupied molecular orbital level of noble gas atoms is a resonating virtual bound state, and that of the GWA spreads wider than that of the LDA and thinner than that of the HFA. PMID:25173006
A mixed basis density functional approach for one-dimensional systems with B-splines
NASA Astrophysics Data System (ADS)
Ren, Chung-Yuan; Chang, Yia-Chung; Hsue, Chen-Shiung
2016-05-01
A mixed basis approach based on density functional theory is extended to one-dimensional (1D) systems. The basis functions here are taken to be the localized B-splines for the two finite non-periodic dimensions and the plane waves for the third periodic direction. This approach will significantly reduce the number of the basis and therefore is computationally efficient for the diagonalization of the Kohn-Sham Hamiltonian. For 1D systems, B-spline polynomials are particularly useful and efficient in two-dimensional spatial integrations involved in the calculations because of their absolute localization. Moreover, B-splines are not associated with atomic positions when the geometry structure is optimized, making the geometry optimization easy to implement. With such a basis set we can directly calculate the total energy of the isolated system instead of using the conventional supercell model with artificial vacuum regions among the replicas along the two non-periodic directions. The spurious Coulomb interaction between the charged defect and its repeated images by the supercell approach for charged systems can also be avoided. A rigorous formalism for the long-range Coulomb potential of both neutral and charged 1D systems under the mixed basis scheme will be derived. To test the present method, we apply it to study the infinite carbon-dimer chain, graphene nanoribbon, carbon nanotube and positively-charged carbon-dimer chain. The resulting electronic structures are presented and discussed in detail.
A mixed basis density functional approach for low dimensional systems with B-splines
NASA Astrophysics Data System (ADS)
Ren, Chung-Yuan; Hsue, Chen-Shiung; Chang, Yia-Chung
2015-03-01
A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction. B-splines have the following advantages: (1) the associated matrix elements are sparse, (2) B-splines possess a superior treatment of derivatives, (3) B-splines are not associated with atomic positions when the geometry structure is optimized, making the geometry optimization easy to implement. With this mixed basis set we can directly calculate the total energy of the system instead of using the conventional supercell model with a slab sandwiched between vacuum regions. A generalized Lanczos-Krylov iterative method is implemented for the diagonalization of the Hamiltonian matrix. To demonstrate the present approach, we apply it to study the C(001)-(2×1) surface with the norm-conserving pseudopotential, the n-type δ-doped graphene, and graphene nanoribbon with Vanderbilt's ultra-soft pseudopotentials. All the resulting electronic structures were found to be in good agreement with those obtained by the VASP code, but with a reduced number of basis.
Magnetic susceptibility of semiconductors by an all-electron first-principles approach
Ohno, K. |; Mauri, F.; Louie, S.G. |
1997-07-01
The magnetic susceptibility ({chi}) of the semiconductors (diamond, Si, GaAs, and GaP) and of the inert-gas solids (Ne, Ar, and Kr) are evaluated within density-functional theory in the local-density approximation, using a mixed-basis all-electron approach. In Si, GaAs, GaP, Ar, and Kr, the contribution of core electrons to {chi} is comparable to that of valence electrons. However, our results show that the contribution associated with the core states is independent of the chemical environment and can be computed from the isolated atoms. Moreover, our results indicate that the use of a {open_quotes}scissor operator{close_quotes} does not improve the agreement of the theoretical {chi} with experiments. {copyright} {ital 1997} {ital The American Physical Society}
Lehtovaara, Lauri; Havu, Ville; Puska, Martti
2011-10-21
We present an all-electron method for time-dependent density functional theory which employs hierarchical nonuniform finite-element bases and the time-propagation approach. The method is capable of treating linear and nonlinear response of valence and core electrons to an external field. We also introduce (i) a preconditioner for the propagation equation, (ii) a stable way to implement absorbing boundary conditions, and (iii) a new kind of absorbing boundary condition inspired by perfectly matched layers. PMID:22029294
Storchi, Loriano; Rampino, Sergio; Belpassi, Leonardo; Tarantelli, Francesco; Quiney, Harry M
2013-12-10
We propose a new complete memory-distributed algorithm, which significantly improves the parallel implementation of the all-electron four-component Dirac-Kohn-Sham (DKS) module of BERTHA (J. Chem. Theory Comput. 2010, 6, 384). We devised an original procedure for mapping the DKS matrix between an efficient integral-driven distribution, guided by the structure of specific G-spinor basis sets and by density fitting algorithms, and the two-dimensional block-cyclic distribution scheme required by the ScaLAPACK library employed for the linear algebra operations. This implementation, because of the efficiency in the memory distribution, represents a leap forward in the applicability of the DKS procedure to arbitrarily large molecular systems and its porting on last-generation massively parallel systems. The performance of the code is illustrated by some test calculations on several gold clusters of increasing size. The DKS self-consistent procedure has been explicitly converged for two representative clusters, namely Au20 and Au34, for which the density of electronic states is reported and discussed. The largest gold cluster uses more than 39k basis functions and DKS matrices of the order of 23 GB. PMID:26592273
A novel Gaussian-Sinc mixed basis set for electronic structure calculations.
Jerke, Jonathan L; Lee, Young; Tymczak, C J
2015-08-14
A Gaussian-Sinc basis set methodology is presented for the calculation of the electronic structure of atoms and molecules at the Hartree-Fock level of theory. This methodology has several advantages over previous methods. The all-electron electronic structure in a Gaussian-Sinc mixed basis spans both the "localized" and "delocalized" regions. A basis set for each region is combined to make a new basis methodology-a lattice of orthonormal sinc functions is used to represent the "delocalized" regions and the atom-centered Gaussian functions are used to represent the "localized" regions to any desired accuracy. For this mixed basis, all the Coulomb integrals are definable and can be computed in a dimensional separated methodology. Additionally, the Sinc basis is translationally invariant, which allows for the Coulomb singularity to be placed anywhere including on lattice sites. Finally, boundary conditions are always satisfied with this basis. To demonstrate the utility of this method, we calculated the ground state Hartree-Fock energies for atoms up to neon, the diatomic systems H2, O2, and N2, and the multi-atom system benzene. Together, it is shown that the Gaussian-Sinc mixed basis set is a flexible and accurate method for solving the electronic structure of atomic and molecular species. PMID:26277128
A novel Gaussian-Sinc mixed basis set for electronic structure calculations
Jerke, Jonathan L.; Lee, Young; Tymczak, C. J.
2015-08-14
A Gaussian-Sinc basis set methodology is presented for the calculation of the electronic structure of atoms and molecules at the Hartree–Fock level of theory. This methodology has several advantages over previous methods. The all-electron electronic structure in a Gaussian-Sinc mixed basis spans both the “localized” and “delocalized” regions. A basis set for each region is combined to make a new basis methodology—a lattice of orthonormal sinc functions is used to represent the “delocalized” regions and the atom-centered Gaussian functions are used to represent the “localized” regions to any desired accuracy. For this mixed basis, all the Coulomb integrals are definable and can be computed in a dimensional separated methodology. Additionally, the Sinc basis is translationally invariant, which allows for the Coulomb singularity to be placed anywhere including on lattice sites. Finally, boundary conditions are always satisfied with this basis. To demonstrate the utility of this method, we calculated the ground state Hartree–Fock energies for atoms up to neon, the diatomic systems H{sub 2}, O{sub 2}, and N{sub 2}, and the multi-atom system benzene. Together, it is shown that the Gaussian-Sinc mixed basis set is a flexible and accurate method for solving the electronic structure of atomic and molecular species.
A Novel Gaussian-Sinc mixed Basis Set for Electronic Structure calculations
NASA Astrophysics Data System (ADS)
Jerke, Jonathan; Lee, Young; Tymczak, C. J.
2015-03-01
A Gaussian-Sinc mixed basis set for the computation of the electronic structure of atoms and molecules is presented. Excellent bases functions are known for ``core'' and ``valence'' separately, such as Gaussians for the ``core'' wave functions and Plane-waves for ``valance'' wave functions, but as yet no method is known that can accurately deal with both regimes in a single basis. A Gaussian-Sinc mixed basis can do both. This method resolves several issues such as: i) the Sincs basis spans the same space as the plane-waves basis, yet are semi-local enough to define all interaction elements including Exchange; ii) the Gaussians span the spherically symmetric core states and can be mixed with the Sinc functions in a computationally efficient methodology; iii) together, this mixed basis set is a flexible, computationally efficient and a highly accurate method for solving atomic and molecular problems. This methodology has been implemented within the Hartree-Fock level of theory within ultra-strong magnetic fields. To demonstrate the utility of this new method, we calculated the ground state Hartree-Fock energies to five digits accuracy in ultra strong magnetic fields for Helium to Neon, Molecular Hydrogen, Water, Carbon dioxide and Benzene. Welch Foundation (Grant J-1675), the ARO (Grant W911Nf-13-1-0162), the Texas Southern University High Performance Computing Center (http:/hpcc.tsu.edu/; Grant PHY-1126251) and NSF-CREST CRCN project (Grant HRD-1137732).
A new mixed basis Navier-Stokes formulation for incompressible flows over complex geometries
NASA Astrophysics Data System (ADS)
Murali, Avinaash; Rajagopalan, R. G.
2016-02-01
Numerical modeling of complex geometries necessitates the use of curvilinear body fitted coordinates. This article proposes a novel mixed basis formulation of the governing conservation equations for general curvilinear non-orthogonal grids with the physical covariant velocity as the primary solution variable. This results in an algorithm which has many advantages of orthogonal equations. The conservation equations written in this form retains the diagonal dominance of the pressure equation. The newly formed conservation equations are solved on a structured grid using the SIMPLER algorithm and are shown to converge well for non-orthogonal grids. Standard K-ɛ model is used for the turbulence closure.
NASA Astrophysics Data System (ADS)
Yang, Yue; Weaver, Michael N.; Merz, Kenneth M.
2009-08-01
Computational chemists have long demonstrated great interest in finding ways to reliably and accurately predict the molecular properties for transition-metal-containing complexes. This study is a continuation of our validation efforts of density functional theory (DFT) methods when applied to transition-metal-containing systems (Riley, K.E.; Merz, K. M., Jr. J. Phys. Chem. 2007, 111, 6044-6053). In our previous work we examined DFT using all-electron basis sets, but approaches incorporating effective core potentials (ECPs) are effective in reducing computational expense. With this in mind, our efforts were expanded to include evaluation of the performance of the basis set derived to approximate such an approach as well on the same set of density functionals. Indeed, employing an ECP basis such as LANL2DZ (Los Alamos National Laboratory 2 double ζ) for transition metals, while using all-electron basis sets for all other non-transition-metal atoms, has become more and more popular in computations on transition-metal-containing systems. In this study, we assess the performance of 12 different DFT functionals, from the GGA (generalized gradient approximation), hybrid-GGA, meta-GGA, and hybrid-meta-GGA classes, respectively, along with the 6-31+G** + LANL2DZ (on the transition metal) mixed basis set in predicting two important molecular properties, heats of formation and ionization potentials, for 94 and 58 systems containing first-row transition metals from Ti to Zn, which are all in the third row of the periodic table. An interesting note is that the inclusion of the exact exchange term in density functional methods generally increases the accuracy of ionization potential prediction for the hybrid-GGA methods but decreases the reliability of determining the heats of formation for transition-metal-containing complexes for all hybrid density functional methods. The hybrid-GGA functional B3LYP gives the best performance in predicting the ionization potentials, while the
Label-free all-electronic biosensing in microfluidic systems
NASA Astrophysics Data System (ADS)
Stanton, Michael A.
Label-free, all-electronic detection techniques offer great promise for advancements in medical and biological analysis. Electrical sensing can be used to measure both interfacial and bulk impedance changes in conducting solutions. Electronic sensors produced using standard microfabrication processes are easily integrated into microfluidic systems. Combined with the sensitivity of radiofrequency electrical measurements, this approach offers significant advantages over competing biological sensing methods. Scalable fabrication methods also provide a means of bypassing the prohibitive costs and infrastructure associated with current technologies. We describe the design, development and use of a radiofrequency reflectometer integrated into a microfluidic system towards the specific detection of biologically relevant materials. We developed a detection protocol based on impedimetric changes caused by the binding of antibody/antigen pairs to the sensing region. Here we report the surface chemistry that forms the necessary capture mechanism. Gold-thiol binding was utilized to create an ordered alkane monolayer on the sensor surface. Exposed functional groups target the N-terminus, affixing a protein to the monolayer. The general applicability of this method lends itself to a wide variety of proteins. To demonstrate specificity, commercially available mouse anti- Streptococcus Pneumoniae monoclonal antibody was used to target the full-length recombinant pneumococcal surface protein A, type 2 strain D39 expressed by Streptococcus Pneumoniae. We demonstrate the RF response of the sensor to both the presence of the surface decoration and bound SPn cells in a 1x phosphate buffered saline solution. The combined microfluidic sensor represents a powerful platform for the analysis and detection of cells and biomolecules.
NASA Astrophysics Data System (ADS)
Rury, Aaron S.; Mansour, Kamjou; Yu, Nan
2015-07-01
This study examines the capability to significantly suppress the frequency noise of a semiconductor distributed feedback diode laser using a universally applicable approach: a combination of a high-Q crystalline whispering gallery mode microresonator reference and the Pound-Drever-Hall locking scheme using an all-electronic servo loop. An out-of-loop delayed self-heterodyne measurement system demonstrates the ability of this approach to reduce a test laser's absolute line width by nearly a factor of 100. In addition, in-loop characterization of the laser stabilized using this method demonstrates a 1-kHz residual line width with reference to the resonator frequency. Based on these results, we propose that utilization of an all-electronic loop combined with the use of the wide transparency window of crystalline materials enable this approach to be readily applicable to diode lasers emitting in other regions of the electromagnetic spectrum, especially in the UV and mid-IR.
Locally Refined Multigrid Solution of the All-Electron Kohn-Sham Equation.
Cohen, Or; Kronik, Leeor; Brandt, Achi
2013-11-12
We present a fully numerical multigrid approach for solving the all-electron Kohn-Sham equation in molecules. The equation is represented on a hierarchy of Cartesian grids, from coarse ones that span the entire molecule to very fine ones that describe only a small volume around each atom. This approach is adaptable to any type of geometry. We demonstrate it for a variety of small molecules and obtain high accuracy agreement with results obtained previously for diatomic molecules using a prolate-spheroidal grid. We provide a detailed presentation of the numerical methodology and discuss possible extensions of this approach. PMID:26583393
Rapid Bacterial Detection via an All-Electronic CMOS Biosensor.
Nikkhoo, Nasim; Cumby, Nichole; Gulak, P Glenn; Maxwell, Karen L
2016-01-01
The timely and accurate diagnosis of infectious diseases is one of the greatest challenges currently facing modern medicine. The development of innovative techniques for the rapid and accurate identification of bacterial pathogens in point-of-care facilities using low-cost, portable instruments is essential. We have developed a novel all-electronic biosensor that is able to identify bacteria in less than ten minutes. This technology exploits bacteriocins, protein toxins naturally produced by bacteria, as the selective biological detection element. The bacteriocins are integrated with an array of potassium-selective sensors in Complementary Metal Oxide Semiconductor technology to provide an inexpensive bacterial biosensor. An electronic platform connects the CMOS sensor to a computer for processing and real-time visualization. We have used this technology to successfully identify both Gram-positive and Gram-negative bacteria commonly found in human infections. PMID:27618185
Liu, J. Z.; Zunger, A.
2009-01-01
Epitaxial growth of semiconductor alloys onto a fixed substrate has become the method of choice to make high quality crystals. In the coherent epitaxial growth, the lattice mismatch between the alloy film and the substrate induces a particular form of strain, adding a strain energy term into the free energy of the alloy system. Such epitaxial strain energy can alter the thermodynamics of the alloy, leading to a different phase diagram and different atomic microstructures. In this paper, we present a general-purpose mixed-basis cluster expansion method to describe the thermodynamics of an epitaxial alloy, where the formation energy of a structure is expressed in terms of pair and many-body interactions. With a finite number of first-principles calculation inputs, our method can predict the energies of various atomic structures with an accuracy comparable to that of first-principles calculations themselves. Epitaxial (In, Ga)N zinc-blende alloy grown on GaN(001) substrate is taken as an example to demonstrate the details of the method. Two (210) superlattice structures, (InN){sub 2}/(GaN){sub 2} (at x = 0.50) and (InN){sub 4}/(GaN){sub 1} (at x = 0.80), are identified as the ground state structures, in contrast to the phase-separation behavior of the bulk alloy.
Liu, Jefferson Zhe; Zunger, Alex
2009-07-22
Epitaxial growth of semiconductor alloys onto a fixed substrate has become the method of choice to make high quality crystals. In the coherent epitaxial growth, the lattice mismatch between the alloy film and the substrate induces a particular form of strain, adding a strain energy term into the free energy of the alloy system. Such epitaxial strain energy can alter the thermodynamics of the alloy, leading to a different phase diagram and different atomic microstructures. In this paper, we present a general-purpose mixed-basis cluster expansion method to describe the thermodynamics of an epitaxial alloy, where the formation energy of a structure is expressed in terms of pair and many-body interactions. With a finite number of first-principles calculation inputs, our method can predict the energies of various atomic structures with an accuracy comparable to that of first-principles calculations themselves. Epitaxial (In, Ga)N zinc-blende alloy grown on GaN(001) substrate is taken as an example to demonstrate the details of the method. Two (210) superlattice structures, (InN)(2)/(GaN)(2) (at x = 0.50) and (InN)(4)/(GaN)(1) (at x = 0.80), are identified as the ground state structures, in contrast to the phase-separation behavior of the bulk alloy. PMID:21828531
NASA Astrophysics Data System (ADS)
Liu, Jefferson Zhe; Zunger, Alex
2009-07-01
Epitaxial growth of semiconductor alloys onto a fixed substrate has become the method of choice to make high quality crystals. In the coherent epitaxial growth, the lattice mismatch between the alloy film and the substrate induces a particular form of strain, adding a strain energy term into the free energy of the alloy system. Such epitaxial strain energy can alter the thermodynamics of the alloy, leading to a different phase diagram and different atomic microstructures. In this paper, we present a general-purpose mixed-basis cluster expansion method to describe the thermodynamics of an epitaxial alloy, where the formation energy of a structure is expressed in terms of pair and many-body interactions. With a finite number of first-principles calculation inputs, our method can predict the energies of various atomic structures with an accuracy comparable to that of first-principles calculations themselves. Epitaxial (In, Ga)N zinc-blende alloy grown on GaN(001) substrate is taken as an example to demonstrate the details of the method. Two (210) superlattice structures, (InN)2/(GaN)2 (at x = 0.50) and (InN)4/(GaN)1 (at x = 0.80), are identified as the ground state structures, in contrast to the phase-separation behavior of the bulk alloy.
NASA Astrophysics Data System (ADS)
Betzinger, Markus; Friedrich, Christoph; Görling, Andreas; Blügel, Stefan
2015-12-01
We present a methodology to calculate frequency and momentum dependent all-electron response functions determined within Kohn-Sham density functional theory. It overcomes the main obstacle in calculating response functions in practice, which is the slow convergence with respect to the number of unoccupied states and the basis-set size. In this approach, the usual sum-over-states expression of perturbation theory is complemented by the response of the orbital basis functions, explicitly constructed by radial integrations of frequency-dependent Sternheimer equations. To an essential extent an infinite number of unoccupied states are included in this way. Furthermore, the response of the core electrons is treated virtually exactly, which is out of reach otherwise. The method is an extension of the recently introduced incomplete-basis-set correction (IBC) [Betzinger et al., Phys. Rev. B 85, 245124 (2012), 10.1103/PhysRevB.85.245124; Phys. Rev. B 88, 075130 (2013), 10.1103/PhysRevB.88.075130] to the frequency and momentum domain. We have implemented the generalized IBC within the all-electron full-potential linearized augmented-plane-wave method and demonstrate for rocksalt BaO the improved convergence of the dynamical Kohn-Sham polarizability. We apply this technique to compute (a) quasiparticle energies employing the COHSEX approximation for the self-energy of many-body perturbation theory and (b) all-electron RPA correlation energies. It is shown that the favorable convergence of the polarizability is passed over to the COHSEX and RPA calculation.
NASA Astrophysics Data System (ADS)
Betzinger, Markus; Friedrich, Christoph; Görling, Andreas; Blügel, Stefan
2012-06-01
The optimized-effective-potential method is a special technique to construct local Kohn-Sham potentials from general orbital-dependent energy functionals. In a recent publication [M. Betzinger, C. Friedrich, S. Blügel, A. Görling, Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.83.045105 83, 045105 (2011)] we showed that uneconomically large basis sets were required to obtain a smooth local potential without spurious oscillations within the full-potential linearized augmented-plane-wave method. This could be attributed to the slow convergence behavior of the density response function. In this paper, we derive an incomplete-basis-set correction for the response, which consists of two terms: (1) a correction that is formally similar to the Pulay correction in atomic-force calculations and (2) a numerically more important basis response term originating from the potential dependence of the basis functions. The basis response term is constructed from the solutions of radial Sternheimer equations in the muffin-tin spheres. With these corrections the local potential converges at much smaller basis sets, at much fewer states, and its construction becomes numerically very stable. We analyze the improvements for rock-salt ScN and report results for BN, AlN, and GaN, as well as the perovskites CaTiO3, SrTiO3, and BaTiO3. The incomplete-basis-set correction can be applied to other electronic-structure methods with potential-dependent basis sets and opens the perspective to investigate a broad spectrum of problems in theoretical solid-state physics that involve response functions.
All-electronic biosensing in microfluidics: bulk and surface impedance sensing
NASA Astrophysics Data System (ADS)
Fraikin, Jean-Luc
All-electronic, impedance-based sensing techniques offer promising new routes for probing nanoscale biological processes. The ease with which electrical probes can be fabricated at the nanoscale and integrated into microfluidic systems, combined with the large bandwidth afforded by radiofrequency electrical measurement, gives electrical detection significant advantages over other sensing approaches. We have developed two microfluidic devices for impedance-based biosensing. The first is a novel radiofrequency (rf) field-effect transistor which uses the electrolytic Debye layer as its active element. We demonstrate control of the nm-thick Debye layer using an external gate voltage, with gate modulation at frequencies as high 5 MHz. We use this sensor to make quantitative measurements of the electric double-layer capacitance, including determining and controlling the potential of zero charge of the electrodes, a quantity of importance for electrochemistry and impedance-based biosensing. The second device is a microfluidic analyzer for high-throughput, label-free measurement of nanoparticles suspended in a fluid. We demonstrate detection and volumetric analysis of individual synthetic nanoparticles (<100 nm dia.) with sufficient throughput to analyze >500,000 particles/second, and are able to distinguish subcomponents of a polydisperse particle mixture with diameters larger than about 30-40 nm. We also demonstrate the rapid (seconds) size and titer analysis of unlabeled bacteriophage T7 (55-65 nm dia.) in both salt solution and mouse blood plasma, using ˜ 1 muL of analyte. Surprisingly, we find that the background of naturally-occurring nanoparticles in plasma have a power-law size distribution. The scalable fabrication of these instruments, and the simple electronics required for readout make them well-suited for practical applications.
NASA Astrophysics Data System (ADS)
Zhu, C. G.; Chang, J.; Wang, P. P.; Wang, Q.; Wei, W.; Tian, J. Q.; Chang, H. T.; Liu, X. Z.; Zhang, S. S.
2014-03-01
Single-beam balanced radiometric detection (BRD) system with all-electronic feedback stabilization has been proposed for high reliability water vapor detection under rough environmental conditions, which is insensitive to the fluctuation of transmission loss of light. The majority of photocurrent attenuation caused by the optical loss can be effectively compensated by automatically adjusting the splitting ratio of probe photocurrent. Based on the Ebers-Moll model, we present a theoretical analysis which can be suppressed the photocurrent attenuation caused by optical loss from 0.5552 dB to 0.0004 dB by using the all-electronic feedback stabilization. The deviation of the single-beam BRD system is below 0.29% with the bending loss of 0.31 dB in fiber, which is obviously lower than the dual-beam BRD system (5.96%) and subtraction system (11.3%). After averaging and filtering, the absorption sensitivity of water vapor at 1368.597 nm has been demonstrated, which is 7.368×10-6.
NASA Astrophysics Data System (ADS)
Blum, Volker
This talk describes recent advances of a general, efficient, accurate all-electron electronic theory approach based on numeric atom-centered orbitals; emphasis is placed on developments related to materials for energy conversion and their discovery. For total energies and electron band structures, we show that the overall accuracy is on par with the best benchmark quality codes for materials, but scalable to large system sizes (1,000s of atoms) and amenable to both periodic and non-periodic simulations. A recent localized resolution-of-identity approach for the Coulomb operator enables O (N) hybrid functional based descriptions of the electronic structure of non-periodic and periodic systems, shown for supercell sizes up to 1,000 atoms; the same approach yields accurate results for many-body perturbation theory as well. For molecular systems, we also show how many-body perturbation theory for charged and neutral quasiparticle excitation energies can be efficiently yet accurately applied using basis sets of computationally manageable size. Finally, the talk highlights applications to the electronic structure of hybrid organic-inorganic perovskite materials, as well as to graphene-based substrates for possible future transition metal compound based electrocatalyst materials. All methods described here are part of the FHI-aims code. VB gratefully acknowledges contributions by numerous collaborators at Duke University, Fritz Haber Institute Berlin, TU Munich, USTC Hefei, Aalto University, and many others around the globe.
Code of Federal Regulations, 2010 CFR
2010-07-01
... Public Debt accept all electronically signed transaction requests? An electronic signature will not be... accept all electronically signed transaction requests? 370.35 Section 370.35 Money and Finance: Treasury... PUBLIC DEBT ELECTRONIC TRANSACTIONS AND FUNDS TRANSFERS RELATING TO UNITED STATES SECURITIES...
Increasing the detection speed of an all-electronic real-time biosensor.
Leyden, Matthew R; Messinger, Robert J; Schuman, Canan; Sharf, Tal; Remcho, Vincent T; Squires, Todd M; Minot, Ethan D
2012-03-01
Biosensor response time, which depends sensitively on the transport of biomolecules to the sensor surface, is a critical concern for future biosensor applications. We have fabricated carbon nanotube field-effect transistor biosensors and quantified protein binding rates onto these nanoelectronic sensors. Using this experimental platform we test the effectiveness of a protein repellent coating designed to enhance protein flux to the all-electronic real-time biosensor. We observe a 2.5-fold increase in the initial protein flux to the sensor when upstream binding sites are blocked. Mass transport modelling is used to calculate the maximal flux enhancement that is possible with this strategy. Our results demonstrate a new methodology for characterizing nanoelectronic biosensor performance, and demonstrate a mass transport optimization strategy that is applicable to a wide range of microfluidic based biosensors. PMID:22252647
Sharkey, Keeper L.; Pavanello, Michele; Bubin, Sergiy; Adamowicz, Ludwik
2009-12-15
A new algorithm for calculating the Hamiltonian matrix elements with all-electron explicitly correlated Gaussian functions for quantum-mechanical calculations of atoms with two p electrons or a single d electron have been derived and implemented. The Hamiltonian used in the approach was obtained by rigorously separating the center-of-mass motion and it explicitly depends on the finite mass of the nucleus. The approach was employed to perform test calculations on the isotopes of the carbon atom in their ground electronic states and to determine the finite-nuclear-mass corrections for these states.
All-electron Kohn–Sham density functional theory on hierarchic finite element spaces
Schauer, Volker; Linder, Christian
2013-10-01
In this work, a real space formulation of the Kohn–Sham equations is developed, making use of the hierarchy of finite element spaces from different polynomial order. The focus is laid on all-electron calculations, having the highest requirement onto the basis set, which must be able to represent the orthogonal eigenfunctions as well as the electrostatic potential. A careful numerical analysis is performed, which points out the numerical intricacies originating from the singularity of the nuclei and the necessity for approximations in the numerical setting, with the ambition to enable solutions within a predefined accuracy. In this context the influence of counter-charges in the Poisson equation, the requirement of a finite domain size, numerical quadratures and the mesh refinement are examined as well as the representation of the electrostatic potential in a high order finite element space. The performance and accuracy of the method is demonstrated in computations on noble gases. In addition the finite element basis proves its flexibility in the calculation of the bond-length as well as the dipole moment of the carbon monoxide molecule.
Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations
NASA Astrophysics Data System (ADS)
Willand, Alex; Kvashnin, Yaroslav O.; Genovese, Luigi; Vázquez-Mayagoitia, Álvaro; Deb, Arpan Krishna; Sadeghi, Ali; Deutsch, Thierry; Goedecker, Stefan
2013-03-01
By adding a nonlinear core correction to the well established dual space Gaussian type pseudopotentials for the chemical elements up to the third period, we construct improved pseudopotentials for the Perdew-Burke-Ernzerhof [J. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996), 10.1103/PhysRevLett.77.3865] functional and demonstrate that they exhibit excellent accuracy. Our benchmarks for the G2-1 test set show average atomization energy errors of only half a kcal/mol. The pseudopotentials also remain highly reliable for high pressure phases of crystalline solids. When supplemented by empirical dispersion corrections [S. Grimme, J. Comput. Chem. 27, 1787 (2006), 10.1002/jcc.20495; S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010), 10.1063/1.3382344] the average error in the interaction energy between molecules is also about half a kcal/mol. The accuracy that can be obtained by these pseudopotentials in combination with a systematic basis set is well superior to the accuracy that can be obtained by commonly used medium size Gaussian basis sets in all-electron calculations.
Kuang, Xiang-Jun; Wang, Xin-Qiang; Liu, Gao-Bin
2015-02-01
Under the framework of DFT, an all-electron scalar relativistic calculation on the adsorption of Aun (n = 1-13) clusters toward methanol molecule has been performed with the generalized gradient approximation at PW91 level. Our calculation results reveal that the small gold cluster would like to bond with oxygen of methanol molecule at the edge of gold cluster plane. After adsorption, the chemical activities of hydroxyl group and methyl group are enhanced to some extent. The even-numbered AunCH3OH cluster with closed-shell electronic configuration is relatively more stable than the neighboring odd-numbered AunCH3OH cluster with open-shell electronic configuration. All the AunCH3OH clusters prefer low spin multiplicity (M = 1 for even-numbered AuNCH3OH clusters, M = 2 for odd-numbered AunCH3OH clusters) and the magnetic moments are mainly contributed by gold atoms. The odd-even alterations of magnetic moments and electronic configurations can be observed clearly and may be simply understood in terms of the electron pairing effect. PMID:26353643
Predicting Pt-195 NMR chemical shift using new relativistic all-electron basis set.
Paschoal, D; Guerra, C Fonseca; de Oliveira, M A L; Ramalho, T C; Dos Santos, H F
2016-10-01
Predicting NMR properties is a valuable tool to assist the experimentalists in the characterization of molecular structure. For heavy metals, such as Pt-195, only a few computational protocols are available. In the present contribution, all-electron Gaussian basis sets, suitable to calculate the Pt-195 NMR chemical shift, are presented for Pt and all elements commonly found as Pt-ligands. The new basis sets identified as NMR-DKH were partially contracted as a triple-zeta doubly polarized scheme with all coefficients obtained from a Douglas-Kroll-Hess (DKH) second-order scalar relativistic calculation. The Pt-195 chemical shift was predicted through empirical models fitted to reproduce experimental data for a set of 183 Pt(II) complexes which NMR sign ranges from -1000 to -6000 ppm. Furthermore, the models were validated using a new set of 75 Pt(II) complexes, not included in the descriptive set. The models were constructed using non-relativistic Hamiltonian at density functional theory (DFT-PBEPBE) level with NMR-DKH basis set for all atoms. For the best model, the mean absolute deviation (MAD) and the mean relative deviation (MRD) were 150 ppm and 6%, respectively, for the validation set (75 Pt-complexes) and 168 ppm (MAD) and 5% (MRD) for all 258 Pt(II) complexes. These results were comparable with relativistic DFT calculation, 200 ppm (MAD) and 6% (MRD). © 2016 Wiley Periodicals, Inc. PMID:27510431
NASA Astrophysics Data System (ADS)
Betzinger, Markus; Friedrich, Christoph; Blügel, Stefan
2013-08-01
In a previous publication [Betzinger, Friedrich, Görling, and Blügel, Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.85.245124 85, 245124 (2012)] we presented a technique to compute accurate all-electron response functions, e.g., the density response function, within the full-potential linearized augmented-plane-wave (FLAPW) method. Response contributions that are not captured (completely) within the finite Hilbert space spanned by the LAPW basis are taken into account by an incomplete-basis-set correction (IBC). The latter is based on a formal response of the basis functions themselves, which is derived by exploiting their dependence on the effective potential. Its construction requires the solution of radial differential equations, having the form of Sternheimer equations, by numerical integration. The approach includes a formally exact treatment of the response contribution from the core states. While we restricted the formalism to spherical perturbations in the previous work, we here generalize the formalism to nonspherical perturbations. The improvements are demonstrated with exact-exchange optimized-effective-potential (EXX-OEP) calculations of antiferromagnetic NiO. It is shown that with the generalized IBC a basis-set convergence is realized that is as fast as in density-functional theory calculations using standard local or semilocal functionals. The EXX-OEP band gap, magnetic moment, and spectral function of NiO are in substantially better agreement with experiment than results obtained from calculations with local and semilocal functionals.
Optical properties of alkali halide crystals from all-electron hybrid TD-DFT calculations
Webster, R. Harrison, N. M.; Bernasconi, L.
2015-06-07
We present a study of the electronic and optical properties of a series of alkali halide crystals AX, with A = Li, Na, K, Rb and X = F, Cl, Br based on a recent implementation of hybrid-exchange time-dependent density functional theory (TD-DFT) (TD-B3LYP) in the all-electron Gaussian basis set code CRYSTAL. We examine, in particular, the impact of basis set size and quality on the prediction of the optical gap and exciton binding energy. The formation of bound excitons by photoexcitation is observed in all the studied systems and this is shown to be correlated to specific features of the Hartree-Fock exchange component of the TD-DFT response kernel. All computed optical gaps and exciton binding energies are however markedly below estimated experimental and, where available, 2-particle Green’s function (GW-Bethe-Salpeter equation, GW-BSE) values. We attribute this reduced exciton binding to the incorrect asymptotics of the B3LYP exchange correlation ground state functional and of the TD-B3LYP response kernel, which lead to a large underestimation of the Coulomb interaction between the excited electron and hole wavefunctions. Considering LiF as an example, we correlate the asymptotic behaviour of the TD-B3LYP kernel to the fraction of Fock exchange admixed in the ground state functional c{sub HF} and show that there exists one value of c{sub HF} (∼0.32) that reproduces at least semi-quantitatively the optical gap of this material.
Safety assessment of the conversion of toll plazas to all-electronic toll collection system.
Abuzwidah, Muamer; Abdel-Aty, Mohamed
2015-07-01
Traditional mainline toll plaza (TMTP) is considered the most high-risk location on the toll roads. Conversion from TMTP or hybrid mainline toll plaza (HMTP) to an all-electronic toll collection (AETC) system has demonstrated measured improvement in traffic operations and environmental issues. However, there is a lack of research that quantifies the safety impacts of these new tolling systems. This study evaluated the safety effectiveness of the conversion from TMTP or HMTP to AETC system. An extensive data collection was conducted that included hundred mainline toll plazas located on more than 750 miles of toll roads in Florida. Various observational before-after studies including the empirical Bayes method were applied. The results indicated that the conversion from the TMTP to an AETC system resulted in an average crash reduction of 76, 75, and 68% for total, fatal-and-injury and property damage only (PDO) crashes, respectively; for rear end and lane change related (LCR) crashes the average reductions were 80 and 74%, respectively. The conversion from HMTP to AETC system enhanced traffic safety by reducing crashes by 24, 28 and 20% of total, fatal-and-injury, and PDO crashes respectively; also, for rear end and LCR crashes, the average reductions were 15 and 22%, respectively. Overall, this paper provided an up-to-date safety impact of using different toll collection systems. The results proved that the AETC system significantly improved traffic safety for all crash categories; and changed toll plazas from the highest risk on Expressways to be similar to regular segments. PMID:25909391
All-electron scalar relativistic calculation of water molecule adsorption onto small gold clusters.
Kuang, Xiang-Jun; Wang, Xin-Qiang; Liu, Gao-Bin
2011-08-01
An all-electron scalar relativistic calculation was performed on Au( n )H(2)O (n = 1-13) clusters using density functional theory (DFT) with the generalized gradient approximation at PW91 level. The calculation results reveal that, after adsorption, the small gold cluster would like to bond with oxygen and the H(2)O molecule prefers to occupy the single fold coordination site. Reflecting the strong scalar relativistic effect, Au( n ) geometries are distorted slightly but still maintain a planar structure. The Au-Au bond is strengthened and the H-O bond is weakened, as manifested by the shortening of the Au-Au bond-length and the lengthening of the H-O bond-length. The H-O-H bond angle becomes slightly larger. The enhancement of reactivity of the H(2)O molecule is obvious. The Au-O bond-lengths, adsorption energies, VIPs, HLGs, HOMO (LUMO) energy levels, charge transfers and the highest vibrational frequencies of the Au-O mode for Au( n )H(2)O clusters exhibit an obvious odd-even oscillation. The most favorable adsorption between small gold clusters and the H(2)O molecule takes place when the H(2)O molecule is adsorbed onto an even-numbered Au( n ) cluster and becomes an Au( n )H(2)O cluster with an even number of valence electrons. The odd-even alteration of magnetic moments is observed in Au( n )H(2)O clusters and may serve as material with a tunable code capacity of "0" and "1" by adsorbing a H(2)O molecule onto an odd or even-numbered small gold cluster. PMID:21140279
Gulans, Andris; Kontur, Stefan; Meisenbichler, Christian; Nabok, Dmitrii; Pavone, Pasquale; Rigamonti, Santiago; Sagmeister, Stephan; Werner, Ute; Draxl, Claudia
2014-09-10
Linearized augmented planewave methods are known as the most precise numerical schemes for solving the Kohn-Sham equations of density-functional theory (DFT). In this review, we describe how this method is realized in the all-electron full-potential computer package, exciting. We emphasize the variety of different related basis sets, subsumed as (linearized) augmented planewave plus local orbital methods, discussing their pros and cons and we show that extremely high accuracy (microhartrees) can be achieved if the basis is chosen carefully. As the name of the code suggests, exciting is not restricted to ground-state calculations, but has a major focus on excited-state properties. It includes time-dependent DFT in the linear-response regime with various static and dynamical exchange-correlation kernels. These are preferably used to compute optical and electron-loss spectra for metals, molecules and semiconductors with weak electron-hole interactions. exciting makes use of many-body perturbation theory for charged and neutral excitations. To obtain the quasi-particle band structure, the GW approach is implemented in the single-shot approximation, known as G(0)W(0). Optical absorption spectra for valence and core excitations are handled by the solution of the Bethe-Salpeter equation, which allows for the description of strongly bound excitons. Besides these aspects concerning methodology, we demonstrate the broad range of possible applications by prototypical examples, comprising elastic properties, phonons, thermal-expansion coefficients, dielectric tensors and loss functions, magneto-optical Kerr effect, core-level spectra and more. PMID:25135665
Ishida, Toyokazu
2008-09-17
To further understand the catalytic role of the protein environment in the enzymatic process, the author has analyzed the reaction mechanism of the Claisen rearrangement of Bacillus subtilis chorismate mutase (BsCM). By introducing a new computational strategy that combines all-electron QM calculations with ab initio QM/MM modelings, it was possible to simulate the molecular interactions between the substrate and the protein environment. The electrostatic nature of the transition state stabilization was characterized by performing all-electron QM calculations based on the fragment molecular orbital technique for the entire enzyme.
Sharkey, Keeper L; Kirnosov, Nikita; Adamowicz, Ludwik
2013-03-14
A new algorithm for quantum-mechanical nonrelativistic calculation of the Hamiltonian matrix elements with all-electron explicitly correlated Gaussian functions for atoms with an arbitrary number of s electrons and with three p electrons, or one p electron and one d electron, or one f electron is developed and implemented. In particular the implementation concerns atomic states with L = 3 and M = 0. The Hamiltonian used in the approach is obtained by rigorously separating the center-of-mass motion from the laboratory-frame all particle Hamiltonian, and thus it explicitly depends on the finite mass of the nucleus. The approach is employed to perform test calculations on the lowest (2)F state of the two main isotopes of the lithium atom, (7)Li and (6)Li. PMID:23514465
Full Parallel Implementation of an All-Electron Four-Component Dirac-Kohn-Sham Program.
Rampino, Sergio; Belpassi, Leonardo; Tarantelli, Francesco; Storchi, Loriano
2014-09-01
A full distributed-memory implementation of the Dirac-Kohn-Sham (DKS) module of the program BERTHA (Belpassi et al., Phys. Chem. Chem. Phys. 2011, 13, 12368-12394) is presented, where the self-consistent field (SCF) procedure is replicated on all the parallel processes, each process working on subsets of the global matrices. The key feature of the implementation is an efficient procedure for switching between two matrix distribution schemes, one (integral-driven) optimal for the parallel computation of the matrix elements and another (block-cyclic) optimal for the parallel linear algebra operations. This approach, making both CPU-time and memory scalable with the number of processors used, virtually overcomes at once both time and memory barriers associated with DKS calculations. Performance, portability, and numerical stability of the code are illustrated on the basis of test calculations on three gold clusters of increasing size, an organometallic compound, and a perovskite model. The calculations are performed on a Beowulf and a BlueGene/Q system. PMID:26588521
NASA Astrophysics Data System (ADS)
Jorge, F. E.; Martins, L. S. C.; Franco, M. L.
2016-01-01
Segmented all-electron basis sets of valence double zeta quality plus polarization functions (DZP) for the elements from Ce to Lu are generated to be used with the non-relativistic and Douglas-Kroll-Hess (DKH) Hamiltonians. At the B3LYP level, the DZP-DKH atomic ionization energies and equilibrium bond lengths and atomization energies of the lanthanide trifluorides are evaluated and compared with benchmark theoretical and experimental data reported in the literature. In general, this compact size set shows to have a regular, efficient, and reliable performance. It can be particularly useful in molecular property calculations that require explicit treatment of the core electrons.
NASA Astrophysics Data System (ADS)
Knuth, Franz; Carbogno, Christian; Atalla, Viktor; Blum, Volker; Scheffler, Matthias
2015-05-01
We derive and implement the strain derivatives of the total energy of solids, i.e., the analytic stress tensor components, in an all-electron, numeric atom-centered orbital based density-functional formalism. We account for contributions that arise in the semi-local approximation (LDA/GGA) as well as in the generalized Kohn-Sham case, in which a fraction of exact exchange (hybrid functionals) is included. In this work, we discuss the details of the implementation including the numerical corrections for sparse integrations grids which allow to produce accurate results. We validate the implementation for a variety of test cases by comparing to strain derivatives performed via finite differences. Additionally, we include the detailed definition of the overlapping atom-centered integration formalism used in this work to obtain total energies and their derivatives.
NASA Astrophysics Data System (ADS)
Rivelino, Roberto; Malaspina, Thaciana; Fileti, Eudes E.
2009-01-01
We have investigated the stability, electronic properties, Rayleigh (elastic), and Raman (inelastic) depolarization ratios, infrared and Raman absorption vibrational spectra of fullerenols [C60(OH)n] with different degrees of hydroxylation by using all-electron density-functional-theory (DFT) methods. Stable arrangements of these molecules were found by means of full geometry optimizations using Becke’s three-parameter exchange functional with the Lee, Yang, and Parr correlation functional. This DFT level has been combined with the 6-31G(d,p) Gaussian-type basis set, as a compromise between accuracy and capability to treat highly hydroxylated fullerenes, e.g., C60(OH)36 . Thus, the molecular properties of fullerenols were systematically analyzed for structures with n=1 , 2, 3, 4, 8, 10, 16, 18, 24, 32, and 36. From the electronic structure analysis of these molecules, we have evidenced an important effect related to the weak chemical reactivity of a possible C60(OH)24 isomer. To investigate Raman scattering and the vibrational spectra of the different fullerenols, frequency calculations are carried out within the harmonic approximation. In this case a systematic study is only performed for n=1-4 , 8, 10, 16, 18, and 24. Our results give good agreements with the expected changes in the spectral absorptions due to the hydroxylation of fullerenes.
NASA Astrophysics Data System (ADS)
Ono, Tomoya; Heide, Marcus; Atodiresei, Nicolae; Baumeister, Paul; Tsukamoto, Shigeru; Blügel, Stefan
2010-11-01
We have developed an efficient computational scheme utilizing the real-space finite-difference formalism and the projector augmented-wave (PAW) method to perform precise first-principles electronic-structure simulations based on the density-functional theory for systems containing transition metals with a modest computational effort. By combining the advantages of the time-saving double-grid technique and the Fourier-filtering procedure for the projectors of pseudopotentials, we can overcome the egg box effect in the computations even for first-row elements and transition metals, which is a problem of the real-space finite-difference formalism. In order to demonstrate the potential power in terms of precision and applicability of the present scheme, we have carried out simulations to examine several bulk properties and structural energy differences between different bulk phases of transition metals and have obtained excellent agreement with the results of other precise first-principles methods such as a plane-wave-based PAW method and an all-electron full-potential linearized augmented plane-wave (FLAPW) method.
Gong, Jian; Kim, Chang-Jin “CJ”
2009-01-01
Electrowetting-on-dielectric (EWOD) actuation enables digital (or droplet) microfluidics where small packets of liquids are manipulated on a two-dimensional surface. Due to its mechanical simplicity and low energy consumption, EWOD holds particular promise for portable systems. To improve volume precision of the droplets, which is desired for quantitative applications such as biochemical assays, existing practices would require near-perfect device fabricaion and operation conditions unless the droplets are generated under feedback control by an extra pump setup off of the chip. In this paper, we develop an all-electronic (i.e., no ancillary pumping) real-time feedback control of on-chip droplet generation. A fast voltage modulation, capacitance sensing, and discrete-time PID feedback controller are integrated on the operating electronic board. A significant improvement is obtained in the droplet volume uniformity, compared with an open loop control as well as the previous feedback control employing an external pump. Furthermore, this new capability empowers users to prescribe the droplet volume even below the previously considered minimum, allowing, for example, 1:x (x < 1) mixing, in comparison to the previously considered n:m mixing (i.e., n and m unit droplets). PMID:18497909
NASA Astrophysics Data System (ADS)
Nabok, Dmitrii; Gulans, Andris; Draxl, Claudia
2016-07-01
The G W approach of many-body perturbation theory has become a common tool for calculating the electronic structure of materials. However, with increasing number of published results, discrepancies between the values obtained by different methods and codes become more and more apparent. For a test set of small- and wide-gap semiconductors, we demonstrate how to reach the numerically best electronic structure within the framework of the full-potential linearized augmented plane-wave (FLAPW) method. We first evaluate the impact of local orbitals in the Kohn-Sham eigenvalue spectrum of the underlying starting point. The role of the basis-set quality is then further analyzed when calculating the G0W0 quasiparticle energies. Our results, computed with the exciting code, are compared to those obtained using the projector-augmented plane-wave formalism, finding overall good agreement between both methods. We also provide data produced with a typical FLAPW basis set as a benchmark for other G0W0 implementations.
NASA Astrophysics Data System (ADS)
Klüppelberg, Daniel A.; Betzinger, Markus; Blügel, Stefan
2015-01-01
We analyze the accuracy of the atomic force within the all-electron full-potential linearized augmented plane-wave (FLAPW) method using the force formalism of Yu et al. [Phys. Rev. B 43, 6411 (1991), 10.1103/PhysRevB.43.6411]. A refinement of this formalism is presented that explicitly takes into account the tail of high-lying core states leaking out of the muffin-tin sphere and considers the small discontinuities of LAPW wave function, density, and potential at the muffin-tin sphere boundaries. For MgO and EuTiO3 it is demonstrated that these amendments substantially improve the acoustic sum rule and the symmetry of the force constant matrix. Sum rule and symmetry are realized with an accuracy of μ Htr /aB .
NASA Technical Reports Server (NTRS)
Dyall, Kenneth G.
1991-01-01
Dirac-Hartree-Fock calculations have been carried out on the ground states of the group IV monoxides GeO, SnO and PbO. Geometries, dipole moments and infrared data are presented. For comparison, nonrelativistic, first-order perturbation and relativistic effective core potential calculations have also been carried out. Where appropriate the results are compared with the experimental data and previous calculations. Spin-orbit effects are of great importance for PbO, where first-order perturbation theory including only the mass-velocity and Darwin terms is inadequate to predict the relativistic corrections to the properties. The relativistic effective core potential results show a larger deviation from the all-electron values than for the hydrides, and confirm the conclusions drawn on the basis of the hydride calculations.
Evarestov, R A; Losev, M V
2009-12-01
For the first time the convergence of the phonon frequencies and dispersion curves in terms of the supercell size is studied in ab initio frozen phonon calculations on LiF crystal. Helmann-Feynman forces over atomic displacements are found in all-electron calculations with the localized atomic functions (LCAO) basis using CRYSTAL06 program. The Parlinski-Li-Kawazoe method and FROPHO program are used to calculate the dynamical matrix and phonon frequencies of the supercells. For fcc lattice, it is demonstrated that use of the full supercell space group (including the supercell inner translations) enables to reduce essentially the number of the displacements under consideration. For Hartree-Fock (HF), PBE and hybrid PBE0, B3LYP, and B3PW exchange-correlation functionals the atomic basis set optimization is performed. The supercells up to 216 atoms (3 x 3 x 3 conventional unit cells) are considered. The phonon frequencies using the supercells of different size and shape are compared. For the commensurate with supercell k-points the best agreement of the theoretical results with the experimental data is found for B3PW exchange-correlation functional calculations with the optimized basis set. The phonon frequencies at the most non-commensurate k-points converged for the supercell consisting of 4 x 4 x 4 primitive cells and ensures the accuracy 1-2% in the thermodynamic properties calculated (the Helmholtz free energy, entropy, and heat capacity at the room temperature). PMID:19382176
Sharkey, Keeper L; Adamowicz, Ludwik
2014-05-01
An algorithm for quantum-mechanical nonrelativistic variational calculations of L = 0 and M = 0 states of atoms with an arbitrary number of s electrons and with three p electrons have been implemented and tested in the calculations of the ground (4)S state of the nitrogen atom. The spatial part of the wave function is expanded in terms of all-electrons explicitly correlated Gaussian functions with the appropriate pre-exponential Cartesian angular factors for states with the L = 0 and M = 0 symmetry. The algorithm includes formulas for calculating the Hamiltonian and overlap matrix elements, as well as formulas for calculating the analytic energy gradient determined with respect to the Gaussian exponential parameters. The gradient is used in the variational optimization of these parameters. The Hamiltonian used in the approach is obtained by rigorously separating the center-of-mass motion from the laboratory-frame all-particle Hamiltonian, and thus it explicitly depends on the finite mass of the nucleus. With that, the mass effect on the total ground-state energy is determined. PMID:24811630
Mizutani, U; Inukai, M; Sato, H; Zijlstra, E S; Lin, Q
2014-05-16
There are three key electronic parameters in elucidating the physics behind the Hume–Rothery electron concentration rule: the square of the Fermi diameter (2kF)2, the square of the critical reciprocal lattice vector and the electron concentration parameter or the number of itinerant electrons per atom e/a. We have reliably determined these three parameters for 10 Rhombic Triacontahedron-type 2/1–2/1–2/1 (N = 680) and 1/1–1/1–1/1 (N = 160–162) approximants by making full use of the full-potential linearized augmented plane wave-Fourier band calculations based on all-electron density-functional theory. We revealed that the 2/1–2/1–2/1 approximants Al13Mg27Zn45 and Na27Au27Ga31 belong to two different sub-groups classified in terms of equal to 126 and 109 and could explain why they take different e/a values of 2.13 and 1.76, respectively. Among eight 1/1–1/1–1/1 approximants Al3Mg4Zn3, Al9Mg8Ag3, Al21Li13Cu6, Ga21Li13Cu6, Na26Au24Ga30, Na26Au37Ge18, Na26Au37Sn18 and Na26Cd40Pb6, the first two, the second two and the last four compounds were classified into three sub-groups with = 50, 46 and 42; and were claimed to obey the e/a = 2.30, 2.10–2.15 and 1.70–1.80 rules, respectively.
NASA Astrophysics Data System (ADS)
Witek, Henryk A.; Nakijima, Takahito; Hirao, Kimihiko
2000-11-01
We report relativistic all-electron multireference based perturbation calculations on the low-lying excited states of gold and silver hydrides. For AuH, we consider all molecular states dissociating to the Au(2S)+H(2S) and Au(2D)+H(2S) atomic limits, and for AgH, the states corresponding to the Ag(2S)+H(2S), Ag(2P)+H(2S), and Ag(2D)+H(2S) dissociation channels. Spin-free relativistic effects and the correlation effects are treated on the same footing through the relativistic scheme of eliminating small components (RESC). Spin-orbit effects are included perturbatively. The calculated potential energy curves for AgH are the first reported in the literature. The computed spectroscopic properties agree well with experimental findings; however, the assignment of states does not correspond to our calculations. Therefore, we give a reinterpretation of the experimentally observed C 1Π, a 3Π, B 1Σ+, b(3Δ1)1, D 1Π, c13Π1, and c0(3Π0) states. A labeling suggested by us is a1, C0+, b0-, c2, B3Π0+, d3Π1, e1, f1 and g1, respectively. The spin-orbit states corresponding to Ag(2D)+H(2S) have not well defined the Λ and S quantum numbers, and therefore, they probably correspond to Hund's coupling case c. For AuH, we present a comparison of the calculated potential energy curves and spectroscopic parameters with the previous configuration interaction study and the experiment.
NASA Astrophysics Data System (ADS)
Chu, Iek-Heng; Trinastic, Jonathan P.; Wang, Yun-Peng; Eguiluz, Adolfo G.; Kozhevnikov, Anton; Schulthess, Thomas C.; Cheng, Hai-Ping
2016-03-01
The G W approximation is a well-known method to improve electronic structure predictions calculated within density functional theory. In this work, we have implemented a computationally efficient G W approach that calculates central properties within the Matsubara-time domain using the modified version of elk, the full-potential linearized augmented plane wave (FP-LAPW) package. Continuous-pole expansion (CPE), a recently proposed analytic continuation method, has been incorporated and compared to the widely used Padé approximation. Full crystal symmetry has been employed for computational speedup. We have applied our approach to 18 well-studied semiconductors/insulators that cover a wide range of band gaps computed at the levels of single-shot G0W0 , partially self-consistent G W0 , and fully self-consistent G W (full-G W ), in conjunction with the diagonal approximation. Our calculations show that G0W0 leads to band gaps that agree well with experiment for the case of simple s -p electron systems, whereas full-G W is required for improving the band gaps in 3 d electron systems. In addition, G W0 almost always predicts larger band gap values compared to full-G W , likely due to the substantial underestimation of screening effects as well as the diagonal approximation. Both the CPE method and Padé approximation lead to similar band gaps for most systems except strontium titantate, suggesting that further investigation into the latter approximation is necessary for strongly correlated systems. Moreover, the calculated cation d band energies suggest that both full-G W and G W0 lead to results in good agreement with experiment. Our computed band gaps serve as important benchmarks for the accuracy of the Matsubara-time G W approach.
NASA Astrophysics Data System (ADS)
Sharkey, Keeper L.; Bubin, Sergiy; Adamowicz, Ludwik
2014-11-01
Accurate variational nonrelativistic quantum-mechanical calculations are performed for the five lowest 1D and four lowest 3D states of the 9Be isotope of the beryllium atom. All-electron explicitly correlated Gaussian (ECG) functions are used in the calculations and their nonlinear parameters are optimized with the aid of the analytical energy gradient determined with respect to these parameters. The effect of the finite nuclear mass is directly included in the Hamiltonian used in the calculations. The singlet-triplet energy gaps between the corresponding 1D and 3D states, are reported.
NASA Astrophysics Data System (ADS)
Staunton, J. B.; Johnson, D. D.; Pinski, F. J.
1994-07-01
Using a mean-field statistical description, we derive a general formalism to investigate atomic short-range order in alloys based on a density-functional description of the finite-temperature, grand potential of the random alloy. This ``first-principles,'' Landau-type approach attempts to treat several contributions (electronic structure, Fermi surface, electrostatics, magnetism, etc.) to the electronic energy on an equal footing. An important ingredient for the statistical averaging is the replacement of the molecular mean fields (Weiss fields) with Onsager cavity fields, which forces the diagonal part of the fluctuation-dissipation theorem to be obeyed. To show its general applicability and usefulness, we apply the theory to three fcc alloy systems. In Cu0.75Pd0.25, the incommensurate atomic short-range order is driven by a Fermi-surface effect, in agreement with earlier work. In contrast, Pd0.5Rh0.5 exhibits clustering tendencies, with both band-filling and charge-rearrangement effects being important in setting the spinodal temperature at 1150 K, in good agreement with experiment. In the final examples of three nickel-rich NiCr alloys, previously ignored electrostatic effects are found to play a significant role in determining the atomic short-range order.
Relaxation of Actinide Surfaces: An All Electron Study
NASA Astrophysics Data System (ADS)
Atta-Fynn, Raymond; Dholabhai, Pratik; Ray, Asok
2006-10-01
Fully relativistic full potential density functional calculations with a linearized augmented plane wave plus local orbitals basis (LAPW + lo) have been performed to investigate the relaxations of heavy actinide surfaces, namely the (111) surface of fcc δ-Pu and the (0001) surface of dhcp Am using WIEN2k. This code uses the LAPW + lo method with the unit cell divided into non-overlapping atom-centered spheres and an interstitial region. The APW+lo basis is used to describe all s, p, d, and f states and LAPW basis to describe all higher angular momentum states. Each surface was modeled by a three-layer periodic slab separated by 60 Bohr vacuum with four atoms per surface unit cell. In general, we have found a contraction of the interlayer separations for both Pu and Am. We will report, in detail, the electronic and geometric structures of the relaxed surfaces and comparisons with the respective non-relaxed surfaces.
Grid-based electronic structure calculations: The tensor decomposition approach
NASA Astrophysics Data System (ADS)
Rakhuba, M. V.; Oseledets, I. V.
2016-05-01
We present a fully grid-based approach for solving Hartree-Fock and all-electron Kohn-Sham equations based on low-rank approximation of three-dimensional electron orbitals. Due to the low-rank structure the total complexity of the algorithm depends linearly with respect to the one-dimensional grid size. Linear complexity allows for the usage of fine grids, e.g. 81923 and, thus, cheap extrapolation procedure. We test the proposed approach on closed-shell atoms up to the argon, several molecules and clusters of hydrogen atoms. All tests show systematical convergence with the required accuracy.
NASA Astrophysics Data System (ADS)
Pham, Thi Nu; Ono, Shota; Ohno, Kaoru
2016-04-01
Doing ab initio molecular dynamics simulations, we demonstrate a possibility of hydrogenation of carbon monoxide producing methanol step by step. At first, the hydrogen atom reacts with the carbon monoxide molecule at the excited state forming the formyl radical. Formaldehyde was formed after adding one more hydrogen atom to the system. Finally, absorption of two hydrogen atoms to formaldehyde produces methanol molecule. This study is performed by using the all-electron mixed basis approach based on the time dependent density functional theory within the adiabatic local density approximation for an electronic ground-state configuration and the one-shot GW approximation for an electronic excited state configuration.
ERIC Educational Resources Information Center
Ruder, Robert
2006-01-01
To be approachable and visible may be one of the greatest lessons a retired middle level principal ever learned. Being approachable is an expectation of the principalship. Keeping the office door shut or restricting or limiting talk time with students, teachers, or parents sends a strong message to those constituents: "I've got more important…
Hybrid functionals within the all-electron FLAPW method: Implementation and applications of PBE0
NASA Astrophysics Data System (ADS)
Betzinger, Markus; Friedrich, Christoph; Blügel, Stefan
2010-05-01
We present an efficient implementation of the Perdew-Burke-Ernzerhof hybrid functional PBE0 within the full-potential linearized augmented-plane-wave (FLAPW) method. The Hartree-Fock exchange term, which is a central ingredient of hybrid functionals, gives rise to a computationally expensive nonlocal potential in the one-particle Schrödinger equation. The matrix elements of this exchange potential are calculated with the help of an auxiliary basis that is constructed from products of FLAPW basis functions. By representing the Coulomb interaction in this basis the nonlocal exchange term becomes a Brillouin-zone sum over vector-matrix-vector products. The Coulomb matrix is calculated only once at the beginning of a self-consistent-field cycle. We show that it can be made sparse by a suitable unitary transformation of the auxiliary basis, which accelerates the computation of the vector-matrix-vector products considerably. Additionally, we exploit spatial and time-reversal symmetry to identify the nonvanishing exchange matrix elements in advance and to restrict the k summations for the nonlocal potential to an irreducible set of k points. Favorable convergence of the self-consistent-field cycle is achieved by a nested density-only and density-matrix iteration scheme. We discuss the convergence with respect to the parameters of our numerical scheme and show results for a variety of semiconductors and insulators, including the oxides ZnO, EuO, Al2O3 , and SrTiO3 , where the PBE0 hybrid functional improves the band gaps and the description of localized states in comparison with the PBE functional. Furthermore, we find that in contrast to conventional local exchange-correlation functionals ferromagnetic EuO is correctly predicted to be a semiconductor.
Potential energy curves of Li+2 from all-electron EA-EOM-CCSD calculations
NASA Astrophysics Data System (ADS)
Musiał, Monika; Medrek, Magdalena; Kucharski, Stanisław A.
2015-10-01
The electron attachment (EA) equation-of-motion coupled-cluster theory provides description of the states obtained by the attachment of an electron to the reference system. If the reference is assumed to be a doubly ionised cation, then the EA results relate to the singly ionised ion. In the current work, the above scheme is applied to the calculations of the potential energy curves (PECs) of the Li+2 cation adopting the doubly ionised Li2 +2 structure as the reference system. The advantage of such computational strategy relies on the fact that the closed-shell Li2 +2 reference dissociates into closed-shell fragments (Li2 +2 ⇒ Li+ + Li+), hence the RHF (restricted Hartree-Fock) function can be used as the reference in the whole range of interatomic distances. This scheme offers the first principle method without any model or effective potential parameters for the description of the bond-breaking processes. In this study, the PECs and selected spectroscopic constants for 18 electronic states of the Li+2 ion were computed and compared with experimental and other theoretical results. †In honour of Professor Sourav Pal on the occasion of an anniversary in his private and scientific life.
All-electron GW quasiparticle band structures of group 14 nitride compounds
NASA Astrophysics Data System (ADS)
Chu, Iek-Heng; Kozhenikov, Anton; Schulthess, Thomas; Cheng, Hai-Ping
2014-03-01
We have investigated the group 14 nitrides (M3N4) in both the spinel phase (with M =C, Si, Ge and Sn) and the beta phase (with M =Si, Ge and Sn) using density functional theory (DFT) with the local density approximation (LDA). The Kohn-Sham energies of these systems are first calculated within the framework of full-potential LAPW and then corrected using single-shot G0W0 calculations, which we have implemented in the Exciting-Plus code. Direct bands gap at the Γ point are found for all spinel-type nitrides. The calculated band gaps of Si3N4, Ge3N4 and Sn3N4 agree with experiment. We also find that for all systems studied, our GW calculations with and without the plasmon-pole approximation give very similar results, even when the system contains semi-core 3d electrons. These spinel-type nitrides are novel materials for potential optoelectronic applications. This work is supported by NSF/DMR-0804407 and DOE/BES-DE-FG02-02ER45995. Computations are performed using facilities at NERSC.
All-electron topological insulator in InAs double wells
NASA Astrophysics Data System (ADS)
Erlingsson, Sigurdur I.; Egues, J. Carlos
2015-01-01
We show that electrons in ordinary III-V semiconductor double wells with an in-plane modulating periodic potential and interwell spin-orbit interaction are tunable topological insulators (TIs). Here the essential TI ingredients, namely, band inversion and the opening of an overall bulk gap in the spectrum arise, respectively, from (i) the combined effect of the double-well even-odd state splitting ΔSAS together with the superlattice potential and (ii) the interband Rashba spin-orbit coupling η . We corroborate our exact diagonalization results with an analytical nearly-free-electron description that allows us to derive an effective Bernevig-Hughes-Zhang model. Interestingly, the gate-tunable mass gap M drives a topological phase transition featuring a discontinuous Chern number at ΔSAS˜5.4 meV . Finally, we explicitly verify the bulk-edge correspondence by considering a strip configuration and determining not only the bulk bands in the nontopological and topological phases but also the edge states and their Dirac-like spectrum in the topological phase. The edge electronic densities exhibit peculiar spatial oscillations as they decay away into the bulk. For concreteness, we present our results for InAs-based wells with realistic parameters.
All-electron GW quasiparticle band structures of group 14 nitride compounds
NASA Astrophysics Data System (ADS)
Chu, Iek-Heng; Kozhevnikov, Anton; Schulthess, Thomas C.; Cheng, Hai-Ping
2014-07-01
We have investigated the group 14 nitrides (M3N4) in the spinel phase (γ-M3N4 with M = C, Si, Ge, and Sn) and β phase (β-M3N4 with M = Si, Ge, and Sn) using density functional theory with the local density approximation and the GW approximation. The Kohn-Sham energies of these systems have been first calculated within the framework of full-potential linearized augmented plane waves (LAPW) and then corrected using single-shot G0W0 calculations, which we have implemented in the modified version of the Elk full-potential LAPW code. Direct band gaps at the Γ point have been found for spinel-type nitrides γ-M3N4 with M = Si, Ge, and Sn. The corresponding GW-corrected band gaps agree with experiment. We have also found that the GW calculations with and without the plasmon-pole approximation give very similar results, even when the system contains semi-core d electrons. These spinel-type nitrides are novel materials for potential optoelectronic applications because of their direct and tunable band gaps.
Asynchronous electro-optic sampling of all-electronically generated ultrashort voltage pulses
NASA Astrophysics Data System (ADS)
Füser, Heiko; Bieler, Mark; Ahmed, Sajjad; Verbeyst, Frans
2015-02-01
We measure the output of an electrical pulse generator with a repetition rate of 76 MHz employing a laser-based asynchronous sampling technique with an effective sampling frequency of 250 GHz. A best estimate of the resulting 13 ns long waveform is obtained from multiple waveform measurements, which are taken without any trigger event and subsequently aligned in time. This asynchronous sampling scheme can even be adopted in situations where small phase drifts between the electrical pulse generator and the laser occur, making synchronized sampling very difficult. In addition to accurate measurements, the proposed asynchronous measurement scheme allows for the construction of covariance matrices with full rank since a large number of time traces is acquired. Such matrices might reveal correlations which do not appear in low-rank matrices. We believe that the asynchronous sampling technique advocated in this paper will prove to be a valuable characterization tool covering an ultra-broadband frequency range from below 100 MHz to above 100 GHz.
All-electron G W +Bethe-Salpeter calculations on small molecules
NASA Astrophysics Data System (ADS)
Hirose, Daichi; Noguchi, Yoshifumi; Sugino, Osamu
2015-05-01
Accuracy of the first-principles G W +Bethe-Salpeter equation (BSE) method is examined for low-energy excited states of small molecules. The standard formalism, which is based on the one-shot G W approximation and the Tamm-Dancoff approximation (TDA), is found to underestimate the optical gap of N2, CO, H2O ,C2H4 , and CH2O by about 1 eV. Possible origins are investigated separately for the effect of TDA and for the approximate schemes of the self-energy operator, which are known to cause overbinding of the electron-hole pair and overscreening of the interaction. By applying the known correction formula, we find the amount of the correction is too small to overcome the underestimated excitation energy. This result indicates a need for fundamental revision of the G W +BSE method rather than adjustment of the standard one. We expect that this study makes the problems in the current G W +BSE formalism clearer and provides useful information for further intrinsic development beyond the current framework.
All-electron GW quasiparticle band structures of group 14 nitride compounds
Chu, Iek-Heng; Cheng, Hai-Ping; Kozhevnikov, Anton; Schulthess, Thomas C.
2014-07-28
We have investigated the group 14 nitrides (M{sub 3}N{sub 4}) in the spinel phase (γ-M{sub 3}N{sub 4} with M = C, Si, Ge, and Sn) and β phase (β-M{sub 3}N{sub 4} with M = Si, Ge, and Sn) using density functional theory with the local density approximation and the GW approximation. The Kohn-Sham energies of these systems have been first calculated within the framework of full-potential linearized augmented plane waves (LAPW) and then corrected using single-shot G{sub 0}W{sub 0} calculations, which we have implemented in the modified version of the Elk full-potential LAPW code. Direct band gaps at the Γ point have been found for spinel-type nitrides γ-M{sub 3}N{sub 4} with M = Si, Ge, and Sn. The corresponding GW-corrected band gaps agree with experiment. We have also found that the GW calculations with and without the plasmon-pole approximation give very similar results, even when the system contains semi-core d electrons. These spinel-type nitrides are novel materials for potential optoelectronic applications because of their direct and tunable band gaps.
ERIC Educational Resources Information Center
Rulloda, Rudolfo Barcena
2010-01-01
Curriculum has two major approaches, technical and scientific approach and the nontechnical-nonscientific approach. Both are different and distinct. Schools need to distinguish which approach is suited for their students.
This animation shows the Project Morpheus lander flying a kilometer-long simulated surface approach while avoiding hazards in a landing field. The approach takes place at the Shuttle Landing Facili...
Holistic Approaches to Health.
ERIC Educational Resources Information Center
Dinkmeyer, Don; Dinkmeyer, Don, Jr.
1979-01-01
The holistic approach to health includes a spectrum of concepts that have an important influence on our health. Elementary school counselors must recognize this previously neglected need for a holistic approach. Stress, relaxation response, biofeedback, and the orthomolecular approach are discussed. (Author/BEF)
Endoscopic thyroidectomy: retroauricular approach.
Lee, Doh Young; Baek, Seung-Kuk; Jung, Kwang-Yoong
2016-06-01
The incidence of thyroid cancer has abruptly increased recently, with a female predominance. Conventional thyroidectomy using transcervical incision inevitably leaves an unfavorable neck scar; therefore, various extracervical approaches have been introduced to improve cosmetic satisfaction after thyroidectomy. Several reports demonstrated that these extracervical approaches have advantages not only in terms of cosmesis but also in terms of surgical outcomes and postoperative functional preservation. The retroauricular approach has advantages as the dissection area is smaller than that in the transaxillary approach (TA) and surgical anatomy is familiar to the head and neck surgeons. In addition, there is no concern about paresthesia around the nipple or anterior chest, and surgical direction makes central neck dissection easier than with the other extracervical approaches. Herein, we aim to introduce the surgical procedure of retroauricular approach thyroidectomy and present our experiences of postoperative outcomes. PMID:27294041
Endoscopic thyroidectomy: retroauricular approach
Lee, Doh Young; Baek, Seung-Kuk
2016-01-01
The incidence of thyroid cancer has abruptly increased recently, with a female predominance. Conventional thyroidectomy using transcervical incision inevitably leaves an unfavorable neck scar; therefore, various extracervical approaches have been introduced to improve cosmetic satisfaction after thyroidectomy. Several reports demonstrated that these extracervical approaches have advantages not only in terms of cosmesis but also in terms of surgical outcomes and postoperative functional preservation. The retroauricular approach has advantages as the dissection area is smaller than that in the transaxillary approach (TA) and surgical anatomy is familiar to the head and neck surgeons. In addition, there is no concern about paresthesia around the nipple or anterior chest, and surgical direction makes central neck dissection easier than with the other extracervical approaches. Herein, we aim to introduce the surgical procedure of retroauricular approach thyroidectomy and present our experiences of postoperative outcomes. PMID:27294041
Quantum treatment of protons with the reduced explicitly correlated Hartree-Fock approach
Sirjoosingh, Andrew; Pak, Michael V.; Brorsen, Kurt R.; Hammes-Schiffer, Sharon
2015-06-07
The nuclear-electronic orbital (NEO) approach treats select nuclei quantum mechanically on the same level as the electrons and includes nonadiabatic effects between the electrons and the quantum nuclei. The practical implementation of this approach is challenging due to the significance of electron-nucleus dynamical correlation. Herein, we present a general extension of the previously developed reduced NEO explicitly correlated Hartree-Fock (RXCHF) approach, in which only select electronic orbitals are explicitly correlated to each quantum nuclear orbital via Gaussian-type geminal functions. Approximations of the electronic exchange between the geminal-coupled electronic orbitals and the other electronic orbitals are also explored. This general approach enables computationally tractable yet accurate calculations on molecular systems with quantum protons. The RXCHF method is applied to the hydrogen cyanide (HCN) and FHF{sup −} systems, where the proton and all electrons are treated quantum mechanically. For the HCN system, only the two electronic orbitals associated with the CH covalent bond are geminal-coupled to the proton orbital. For the FHF{sup −} system, only the four electronic orbitals associated with the two FH covalent bonds are geminal-coupled to the proton orbital. For both systems, the RXCHF method produces qualitatively accurate nuclear densities, in contrast to mean field-based NEO approaches. The development and implementation of the RXCHF method provide the framework to perform calculations on systems such as proton-coupled electron transfer reactions, where electron-proton nonadiabatic effects are important.
Impact ionization in GaAs: A screened exchange density-functional approach
Picozzi, S.; Asahi, R.; Geller, C. B.; Continenza, A.; Freeman, A. J.
2001-08-13
Results are presented of a fully ab initio calculation of impact ionization rates in GaAs within the density functional theory framework, using a screened-exchange formalism and the highly precise all-electron full-potential linearized augmented plane wave method. The calculated impact ionization rates show a marked orientation dependence in k space, indicating the strong restrictions imposed by the conservation of energy and momentum. This anisotropy diminishes as the impacting electron energy increases. A Keldysh type fit performed on the energy-dependent rate shows a rather soft edge and a threshold energy greater than the direct band gap. The consistency with available Monte Carlo and empirical pseudopotential calculations shows the reliability of our approach and paves the way to ab initio calculations of pair production rates in new and more complex materials.
NASA Astrophysics Data System (ADS)
Nishioka, Hirotaka; Ando, Koji
2011-05-01
By making use of an ab initio fragment-based electronic structure method, fragment molecular orbital-linear combination of MOs of the fragments (FMO-LCMO), developed by Tsuneyuki et al. [Chem. Phys. Lett. 476, 104 (2009)], 10.1016/j.cplett.2009.05.069, we propose a novel approach to describe long-distance electron transfer (ET) in large system. The FMO-LCMO method produces one-electron Hamiltonian of whole system using the output of the FMO calculation with computational cost much lower than conventional all-electron calculations. Diagonalizing the FMO-LCMO Hamiltonian matrix, the molecular orbitals (MOs) of the whole system can be described by the LCMOs. In our approach, electronic coupling TDA of ET is calculated from the energy splitting of the frontier MOs of whole system or perturbation method in terms of the FMO-LCMO Hamiltonian matrix. Moreover, taking into account only the valence MOs of the fragments, we can considerably reduce computational cost to evaluate TDA. Our approach was tested on four different kinds of model ET systems with non-covalent stacks of methane, non-covalent stacks of benzene, trans-alkanes, and alanine polypeptides as their bridge molecules, respectively. As a result, it reproduced reasonable TDA for all cases compared to the reference all-electron calculations. Furthermore, the tunneling pathway at fragment-based resolution was obtained from the tunneling current method with the FMO-LCMO Hamiltonian matrix.
ERIC Educational Resources Information Center
Bywater, Timothy Robert
This study deals primarily with recent academically oriented critical material, but it also embraces the range of film criticism that has been written for the mass audience in newspapers and periodicals. The study considers eight types of critical approaches to analyzing film: the journalistic approach, which contains both a reportorial-review and…
Approaches to Truancy Prevention.
ERIC Educational Resources Information Center
Mogulescu, Sara; Segal, Heidi J.
This report examines how New York counties can systematically and programmatically improve approaches to managing persons in need of supervision (PINS), describing approaches to truancy prevention and diversion that have been instituted nationwide and may be applicable to the PINS operating system. Researchers surveyed truancy-specific programs…
Stuttering-Psycholinguistic Approach
ERIC Educational Resources Information Center
Hategan, Carolina Bodea; Anca, Maria; Prihoi, Lacramioara
2012-01-01
This research promotes psycholinguistic paradigm, it focusing in delimitating several specific particularities in stuttering pathology. Structural approach, on language sides proves both the recurrent aspects found within specialized national and international literature and the psycholinguistic approaches dependence on the features of the…
ERIC Educational Resources Information Center
Nieto, Sonia; Rivera, Melissa; Irizarry, Jason
2012-01-01
From the start, NLERAP has been based on two major premises: one is that a sociocultural and sociopolitical approach to learning is more effective than a traditional approach, particularly in the case of populations that have historically been marginalized through their education; and the second is that research is more meaningful and inclusive…
The Strategies Instructional Approach.
ERIC Educational Resources Information Center
Deshler, Donald D.; Lenz, B. Keith
1989-01-01
The strategies instructional approach developed at the University of Kansas Institute for Research in Learning Disabilities is described. The approach teaches students strategies in the academic, social, motivational, and executive functioning areas that will enable students to meet content learning demands and modifies instructional environments…
ERIC Educational Resources Information Center
Wyne, Mudasser F.
2010-01-01
It is hard to define a single set of ethics that will cover an entire computer users community. In this paper, the issue is addressed in reference to code of ethics implemented by various professionals, institutes and organizations. The paper presents a higher level model using hierarchical approach. The code developed using this approach could be…
Manivasagam, Sivabalan; Laury, Marie L; Wilson, Angela K
2015-07-01
The relativistic-pseudopotential correlation consistent composite approach (rp-ccCA) was used to determine the enthalpy of formation (ΔHf) of 24 first row (3d) transition metal compounds. The rp-ccCA-derived ΔHf's were compared to ΔHf's previously obtained with an all-electron composite method for transition metals (ccCA-TM). For the 3d metal systems, rp-ccCA achieves transition metal accuracy, within 3 kcal/mol of reliable experimental data, overall. By utilizing pseudopotentials within the rp-ccCA methodology, we observed a significant computational time savings (53%) in comparison to the all-electron basis sets employed within ccCA-TM. With the proven reliability and accuracy of rp-ccCA, the methodology was employed to construct a calibration set of 210 second-row (4d) transition metal compounds and their ΔHf's. The 4d calibration set is referred to as 4dHf-210. Within the 4dHf-210 set, there were 61 molecules with available experimental data. The average experimental uncertainty was 4.05 kcal/mol and the mean absolute deviation of rp-ccCA was 3.64 kcal/mol, excluding outliers (10 total). This study provides a large set of energetics that can be used to gauge existing and future computational methodologies and to aid experimentalists in reaction design. PMID:26000954
2011-01-01
The case study approach allows in-depth, multi-faceted explorations of complex issues in their real-life settings. The value of the case study approach is well recognised in the fields of business, law and policy, but somewhat less so in health services research. Based on our experiences of conducting several health-related case studies, we reflect on the different types of case study design, the specific research questions this approach can help answer, the data sources that tend to be used, and the particular advantages and disadvantages of employing this methodological approach. The paper concludes with key pointers to aid those designing and appraising proposals for conducting case study research, and a checklist to help readers assess the quality of case study reports. PMID:21707982
Approaches to Human Communication.
ERIC Educational Resources Information Center
Budd, Richard W., Ed.; Ruben, Brent D., Ed.
This anthology of essays approaches human communication from the points of view of: anthropology, art biology, economics, encounter groups, semantics, general system theory, history, information theory, international behavior, journalism, linguistics, mass media, neurophysiology, nonverbal behavior, organizational behavior, philosophy, political…
Tiny Asteroid Approaches Earth
On Oct. 15, 2010, NASA astronomer Rob Suggs captured this view of the tiny asteroid 2010 TG19 as it made its way among the stars of the constellation Pegasus. It will continue to approach during th...
This video taken by the Solar and Heliospheric Observatory (SOHO) shows the Sun's corona and Venus' approach for the transit. This was taken with the Extreme ultraviolet Imaging Telescope (EIT) in ...
Interdisciplinary Approaches to Astronomy.
ERIC Educational Resources Information Center
Fraknoi, Andrew
1986-01-01
Provides a bibliography of materials which deal with astronomy and: (1) science fiction; (2) poetry; (3) general fiction; (4) music; (5) psychology; and (6) the law. Also cites two general references on interdisciplinary approaches with astronomy topics. (JN)
NASA Technical Reports Server (NTRS)
1975-01-01
The methodology of ECASTAR was presented and a discussion of the application of technology to energy conservation was given. This methodology constitutes an overview and blueprint for the analysis of energy conservation actions, and is subdivided into the following sections: the systems approach, constraints and criteria, application of the method (systems approach display, ECASTAR team, study phases and objectives, requirements and impacts, trade-off, integration, and feedback), an example of the method (technology applications).
Cultural Approaches to Parenting
Bornstein, Marc H.
2012-01-01
SYNOPSIS This article first introduces some main ideas behind culture and parenting and next addresses philosophical rationales and methodological considerations central to cultural approaches to parenting, including a brief account of a cross-cultural study of parenting. It then focuses on universals, specifics, and distinctions between form (behavior) and function (meaning) in parenting as embedded in culture. The article concludes by pointing to social policy implications as well as future directions prompted by a cultural approach to parenting. PMID:22962544
Ten practice redesign approaches.
Slayton, Val
2013-01-01
As healthcare delivery continues to evolve at a rapid pace, practices need to consider redesign approaches to stay ahead of the pack. From national policy and private payer initiatives to societal macro trends and the growing use of mobile technologies, delivering value, understanding customer needs, and assessing satisfaction are important elements to achieve and maintain success. This article discusses 10 practice redesign approaches. PMID:24228375
NASA Astrophysics Data System (ADS)
Stevens-Rayburn, Sarah; Bouton, Ellen N.
In this paper, we review the current status of astronomical research via electronic means, with an eye towards separating the hype from the hypothetical in hopes of revealing the actual state of affairs. We will review both anecdotal and scholarly work aimed at documenting the state of research using the World Wide Web and demonstrate that although there is enormous potential in electronic research, much of that potential is as yet unrealized. In addition, especially in astronomy, a significant amount of material is not (yet) available electronically and likely will never be. Finally, we will point out the potential danger of a looming paradigm shift in the way astronomers conduct research and the possible consequences thereof. \\end{abstract}
NASA Astrophysics Data System (ADS)
Levchenko, Sergey V.; Ren, Xinguo; Wieferink, Jürgen; Johanni, Rainer; Rinke, Patrick; Blum, Volker; Scheffler, Matthias
2015-07-01
We describe a framework to evaluate the Hartree-Fock exchange operator for periodic electronic-structure calculations based on general, localized atom-centered basis functions. The functionality is demonstrated by hybrid-functional calculations of properties for several semiconductors. In our implementation of the Fock operator, the Coulomb potential is treated either in reciprocal space or in real space, where the sparsity of the density matrix can be exploited for computational efficiency. Computational aspects, such as the rigorous avoidance of on-the-fly disk storage, and a load-balanced parallel implementation, are also discussed. We demonstrate linear scaling of our implementation with system size by calculating the electronic structure of a bulk semiconductor (GaAs) with up to 1,024 atoms per unit cell without compromising the accuracy.
All-electron first principles calculations of the ground and some low-lying excited states of BaI.
Miliordos, Evangelos; Papakondylis, Aristotle; Tsekouras, Athanasios A; Mavridis, Aristides
2007-10-01
The electronic structure of the heavy diatomic molecule BaI has been examined for the first time by ab initio multiconfigurational configuration interaction (MRCI) and coupled cluster (RCCSD(T)) methods. The effects of special relativity have been taken into account through the second-order Douglas-Kroll-Hess approximation. The construction of Omega(omega,omega) potential energy curves allows for the estimation of "experimental" dissociation energies (De) of the first few excited states by exploiting the accurately known De experimental value of the X2Sigma+ ground state. All states examined are of ionic character with a Mulliken charge transfer of 0.5 e- from Ba to I, and this is reflected to large dipole moments ranging from 6 to 11 D. Despite the inherent difficulties of a heavy system like BaI, our results are encouraging. With the exception of bond distances that on the average are calculated 0.05 A longer than the experimental ones, common spectroscopic parameters are in fair agreement with experiment, whereas De values are on the average 10 kcal/mol smaller. PMID:17850123
NASA Astrophysics Data System (ADS)
Matveev, Oleg; Shvaika, Andrij; Devereaux, Thomas; Freericks, James
The charge-density-wave phase of the Falicov-Kimball model displays a number of anomalous behavior including the appearance of subgap density of states as the temperature increases. These subgap states should have a significant impact on transport properties, particularly the nonlinear response of the system to a large dc electric field. Using the Kadanoff-Baym-Keldysh formalism, we employ nonequilibrium dynamical mean-field theory to exactly solve for this nonlinear response. We examine both the current and the order parameter of the conduction electrons as the ordered system is driven by a dc electric field. Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine, Lviv, Ukraine.
Determining satellite close approaches
NASA Astrophysics Data System (ADS)
Alfano, Salvatore; Negron, David, Jr.
1993-06-01
This paper presents a numerical method to evaluate close approaches of two satellites. The algorithm is based on a space curve modeling technique originally developed by Overhauser, presented here as an independent derivation. The method to determine minimum spacing between two space objects is based on creating a relative distance waveform, delta(t), versus time. The waveform is produced from either uniform or arbitrarily spaced data points, from which intervals of close approach are obtained by extracting the real roots of a localized cubic polynomial. This method is free of both transcendental equations and the computation of acceleration terms of the two objects of interest. For this study, a close approach truth table is constructed using a 0.1 second sequential step along the orbits, then differencing the two position vectors. The close approach entrance and exit times for an ellipsoidal quadric surface are then located using a piecewise linear interpolator, and serve as a benchmark for comparison. The simulation results show this algorithm produces encounter times almost identical to those in the truth table, with a 99.84 percent reduction in computer runtime. The results, created from real orbital data, include solution sets for three operational uses of close-approach logic. For this study, satellite orbital motion is modeled using first-order secular perturbations caused by mass anomalies.
Eponymous hip joint approaches.
Somford, Matthijs P; Hoornenborg, Daniël; Wiegerinck, Johannes I; Bolder, Stefan B T; Schreurs, Berend W
2016-07-01
After the low friction arthroplasty by John Charnley was no longer confined to specialized hospitals but commonplace in the general orthopedic practice, the issue remained how to most optimally reach the hip. The names of the authors of these approaches remain in a lot of cases connected to the approach. By evaluating the original articles in which the approaches are described we ascertain the original description and technique. By various sources we obtained the (short) biography of the people whose name is connected to the approach. Our research covers the biographies of colleagues Smith-Petersen, Watson-Jones, Hardinge, Charnley, Moore and Ludloff. The eponymous approaches are shown and described after the short biography on each individual. This study shows that without the work of our colleagues we cannot proceed in our profession. An understanding and knowledge of the people who dedicated themselves to developing the orthopedic surgery to the high standard it has today is the least honour we should give them. PMID:27139185
Personal Approaches to Career Planning.
ERIC Educational Resources Information Center
DeMont, Billie; DeMont, Roger
1983-01-01
Identifies four approaches to career planning based on situational leadership theory: the network approach, self-help approach, engineering approach, and mentor approach. Guidelines for the selection of a planning method based on the nature of the work environment and personal preference are discussed. (JAC)
Not Available
1989-12-01
The Uranium Mill Tailings Radiation Control Act (UMTRCA) of 1978, Public Law 95-604 (PL95-604), grants the Secretary of Energy the authority and responsibility to perform such actions as are necessary to minimize radiation health hazards and other environmental hazards caused by inactive uranium mill sites. This Technical Approach Document (TAD) describes the general technical approaches and design criteria adopted by the US Department of Energy (DOE) in order to implement remedial action plans (RAPS) and final designs that comply with EPA standards. It does not address the technical approaches necessary for aquifer restoration at processing sites; a guidance document, currently in preparation, will describe aquifer restoration concerns and technical protocols. This document is a second revision to the original document issued in May 1986; the revision has been made in response to changes to the groundwater standards of 40 CFR 192, Subparts A--C, proposed by EPA as draft standards. New sections were added to define the design approaches and designs necessary to comply with the groundwater standards. These new sections are in addition to changes made throughout the document to reflect current procedures, especially in cover design, water resources protection, and alternate site selection; only minor revisions were made to some of the sections. Sections 3.0 is a new section defining the approach taken in the design of disposal cells; Section 4.0 has been revised to include design of vegetated covers; Section 8.0 discusses design approaches necessary for compliance with the groundwater standards; and Section 9.0 is a new section dealing with nonradiological hazardous constituents. 203 refs., 18 figs., 26 tabs.
Structural Margins Assessment Approach
NASA Technical Reports Server (NTRS)
Ryan, Robert S.
1988-01-01
A general approach to the structural design and verification used to determine the structural margins of the space vehicle elements under Marshall Space Flight Center (MSFC) management is described. The Space Shuttle results and organization will be used as illustrations for techniques discussed. Given also are: (1) the system analyses performed or to be performed by, and (2) element analyses performed by MSFC and its contractors. Analysis approaches and their verification will be addressed. The Shuttle procedures are general in nature and apply to other than Shuttle space vehicles.
Financial Management: An Organic Approach
ERIC Educational Resources Information Center
Laux, Judy
2013-01-01
Although textbooks present corporate finance using a topical approach, good financial management requires an organic approach that integrates the various assignments financial managers confront every day. Breaking the tasks into meaningful subcategories, the current article offers one approach.
ERIC Educational Resources Information Center
Lukov, V. A.
2014-01-01
The article examines theories of youth that have been proposed in the past few years by Russian scientists, and presents the author's original version of a theory of youth that is based on the thesaurus methodological approach. It addresses the ways in which biosocial characteristics may be reflected in new theories of youth.
Adopting a Pluricentric Approach
ERIC Educational Resources Information Center
van Kerckvoorde, Colette
2012-01-01
This article argues for a "D-A-CH" approach, which stands for Germany (D), Austria (A), and Switzerland (CH), in language classes from the introductory level on. I begin by tracing the emergence and development of distinct Standard Swiss and Austrian German varieties. I then discuss marketing efforts for Swiss and Austrian German, and…
Nutrition: An Interdisciplinary Approach.
ERIC Educational Resources Information Center
Graef, Judy; Pettingell, Margaret S.
1981-01-01
Describes a pilot program in which the Dairy, Food and Nutrition Council of East Orange, New Jersey, introduced a new education series entitled "Food in Today's World." This approach outlined the role of the home economist as coordinator of a nutrition program in which educators from various disciplines participate. (CT)
Marxian Approaches to Education.
ERIC Educational Resources Information Center
Carnoy, Martin
Traditional Marxist approaches to the state relegate superstructural institutions like the school to a minor role in the process of social change. More recent theories like those of Gramsci, Althusser, and Poulantzas raise the state and the class struggle in the state apparatuses to a much more prominent position: superstructure, including the…
ERIC Educational Resources Information Center
British Gas, London (England). Training and Development Dept.
This pamphlet is intended to assist managers and professional trainers alike in using a systems approach to training. Addressed in the individual sections of the guide are the following topics: identifying the training need (the main job objectives, the conditions under which the job is performed, and the responsibilities it involves); analyzing…
Whipple, C.
1997-04-30
Several alternative approaches to address the question {open_quotes}How safe is safe enough?{close_quotes} are reviewed and an attempt is made to apply the reasoning behind these approaches to the issue of acceptability of radiation exposures received in space. The approaches to the issue of the acceptability of technological risk described here are primarily analytical, and are drawn from examples in the management of environmental health risks. These include risk-based approaches, in which specific quantitative risk targets determine the acceptability of an activity, and cost-benefit and decision analysis, which generally focus on the estimation and evaluation of risks, benefits and costs, in a framework that balances these factors against each other. These analytical methods tend by their quantitative nature to emphasize the magnitude of risks, costs and alternatives, and to downplay other factors, especially those that are not easily expressed in quantitative terms, that affect acceptance or rejection of risk. Such other factors include the issues of risk perceptions and how and by whom risk decisions are made.
NASA Technical Reports Server (NTRS)
Tuan, George C.; Graf, John C.
2008-01-01
Emergency mask approach on Orion poses a challenge to the traditional Shuttle or Station approaches. Currently, in the case of a fire or toxic spill event, the crew utilizes open loop oxygen masks that provide the crew with oxygen to breath, but also dumps the exhaled oxygen into the cabin. For Orion, with a small cabin volume, the extra oxygen will exceed the flammability limit within a short period of time, unless a nitrogen purge is also provided. Another approach to a fire or toxic spill event is the use of a filtering emergency masks. These masks utilize some form of chemical beds to scrub the air clean of toxic providing the crew safe breathing air for a period without elevating the oxygen level in the cabin. Using the masks and a form of smoke-eater filter, it may be possible to clean the cabin completely or to a level for safe transition to a space suit to perform a cabin purge. Issues with filters in the past have been the reaction temperature and high breathing resistance. Development in a new form of chemical filters has shown promise to make the filtering approach feasible.
NASA Technical Reports Server (NTRS)
Tuan, George C.; Graf, John C.
2009-01-01
Emergency mask approach on Orion poses a challenge to the traditional Shuttle or Station approaches. Currently, in the case of a fire or toxic spill event, the crew utilizes open loop oxygen masks that provide the crew with oxygen to breath, but also dumps the exhaled oxygen into the cabin. For Orion, with a small cabin volume, the extra oxygen will exceed the flammability limit within a short period of time, unless a nitrogen purge is also provided. Another approach to a fire or toxic spill event is the use of a filtering emergency masks. These masks utilize some form of chemical beds to scrub the air clean of toxic providing the crew safe breathing air for a period without elevating the oxygen level in the cabin. Using the masks and a form of smoke-eater filter, it may be possible to clean the cabin completely or to a level for safe transition to a space suit to perform a cabin purge. Issues with filters in the past have been the reaction time, breakthroughs, and high breathing resistance. Development in a new form of chemical filters has shown promise to make the filtering approach feasible.
ERIC Educational Resources Information Center
Violino, Bob
2011-01-01
Facilities and services are a huge drain on community college budgets. They are also vital to the student experience. As funding dries up across the country, many institutions are taking a team approach, working with partner colleges and private service providers to offset costs and generate revenue without sacrificing the services and amenities…
Overview of Curricular Approaches
ERIC Educational Resources Information Center
Hartz, Cameo V.; Parker, Jill
2012-01-01
Institutions of higher education address the transition from after-college life in a variety of curricular approaches. Articulation agreements provide greater transferability of courses from one college to another, thereby easing the transition for students. Career courses, which are typically taught by career center staff, are a common offering…
Salt repository design approach
Matthews, S.C.
1983-01-01
This paper presents a summary discussion of the approaches that have been and will be taken in design of repository facilities for use with disposal of radioactive wastes in salt formations. Since specific sites have yet to be identified, the discussion is at a general level, supplemented with illustrative examples where appropriate. 5 references, 1 figure.
ERIC Educational Resources Information Center
McInnis, Kathleen M.
1983-01-01
Reports on a follow-up study of secondary migration among Indochinese refugees resettled by Lutheran Social Services of Wisconsin and Upper Michigan. Suggests that cultural misunderstanding, rigid sponsorship approaches, and an insensitivity to the special mental risks of refugee populations have contributed to the incidence of secondary…
Implementation of Communicative Approach
ERIC Educational Resources Information Center
Jabeen, Shazi Shah
2014-01-01
In the contemporary age of high professional requirements such as excellent communicative skills, the need for successful learning of communicative skills of English language suggests communicative ability to be the goal of language teaching. In other words, to teach English language using communicative approach becomes essential. Studies to…
Domain Approach: An Alternative Approach in Moral Education
ERIC Educational Resources Information Center
Vengadasalam, Chander; Mamat, Wan Hasmah Wan; Mail, Fauziah; Sudramanian, Munimah
2014-01-01
This paper discusses the use of the domain approach in moral education in an upper secondary school in Malaysia. Moral Education needs a creative and an innovative approach. Therefore, a few forms of approaches are used in the teaching-learning of Moral Education. This research describes the use of domain approach which comprises the moral domain…
The imaging spectrometer approach
NASA Technical Reports Server (NTRS)
Wellman, J. B.
1982-01-01
Two important sensor design drivers are the requirement for spatial registration of the spectral components and the implementation of the advanced multispectral capability, including spectral band width, number of bands and programmability. The dispersive approach, fundamental to the imaging spectrometer concept, achieves these capabilities by utilizing a spectrometer to disperse the spectral content while preserving the spatial identity of the information in the cross-track direction. Area array detectors in the spectrometer focal plane detect and store the spatial and multispectral content for each line of the image. The choice of spectral bands, image IFOV and swath width is implemented by programmed readout of the focal plane. These choices in conjunction with data compression are used to match the output data rate with the telemetry link capability. Progress in the key technologies of optics, focal plane detector arrays, onboard processing, and focal plane cooling supports the viability of the imaging spectrometer approach.
An Approach to Cosmeceuticals.
Milam, Emily C; Rieder, Evan A
2016-04-01
The cosmeceutical industry is a multi-billion dollar, consumer-driven market. Products promise highly desirable anti-aging benefits, but are not subject to regulation. We present an introduction to cosmeceuticals for the general and cosmetic dermatologist, including definitions and explanations of key terms, an approach to the evidence base, a dissection of chamomile and green tea, two paradigmatic cosmeceutical products, and a window into the underlying psychology of this vast marketplace. PMID:27050700
Theoretical Approaches to Nanoparticles
NASA Astrophysics Data System (ADS)
Kempa, Krzysztof
Nanoparticles can be viewed as wave resonators. Involved waves are, for example, carrier waves, plasmon waves, polariton waves, etc. A few examples of successful theoretical treatments that follow this approach are given. In one, an effective medium theory of a nanoparticle composite is presented. In another, plasmon polaritonic solutions allow to extend concepts of radio technology, such as an antenna and a coaxial transmission line, to the visible frequency range.
Disability: a welfarist approach
Savulescu, Julian; Kahane, Guy
2011-01-01
In this paper, we offer a new account of disability. According to our account, some state of a person's biology or psychology is a disability if that state makes it more likely that a person's life will get worse, in terms of his or her own wellbeing, in a given set of social and environmental circumstances. Unlike the medical model of disability, our welfarist approach does not tie disability to deviation from normal species’ functioning, nor does it understand disability in essentialist terms. Like the social model of disability, the welfarist approach sees disability as a harmful state that results from the interaction between a person's biology and psychology and his or her surrounding environment. However, unlike the social model, it denies that the harm associated with disability is entirely due to social prejudice or injustice. In this paper, we outline and clarify the welfarist approach, answer common objections and illustrate its usefulness in addressing a range of difficult ethical questions involving disability. PMID:22140353
Computational vaccinology: quantitative approaches.
Flower, Darren R; McSparron, Helen; Blythe, Martin J; Zygouri, Christianna; Taylor, Debra; Guan, Pingping; Wan, Shouzhan; Coveney, Peter V; Walshe, Valerie; Borrow, Persephone; Doytchinova, Irini A
2003-01-01
The immune system is hierarchical and has many levels, exhibiting much emergent behaviour. However, at its heart are molecular recognition events that are indistinguishable from other types of biomacromolecular interaction. These can be addressed well by quantitative experimental and theoretical biophysical techniques, and particularly by methods from drug design. We review here our approach to computational immunovaccinology. In particular, we describe the JenPep database and two new techniques for T cell epitope prediction. One is based on quantitative structure-activity relationships (a 3D-QSAR method based on CoMSIA and another 2D method based on the Free-Wilson approach) and the other on atomistic molecular dynamic simulations using high performance computing. JenPep (http://www.jenner.ar.uk/ JenPep) is a relational database system supporting quantitative data on peptide binding to major histocompatibility complexes, TAP transporters, TCR-pMHC complexes, and an annotated list of B cell and T cell epitopes. Our 2D-QSAR method factors the contribution to peptide binding from individual amino acids as well as 1-2 and 1-3 residue interactions. In the 3D-QSAR approach, the influence of five physicochemical properties (volume, electrostatic potential, hydrophobicity, hydrogen-bond donor and acceptor abilities) on peptide affinity were considered. Both methods are exemplified through their application to the well-studied problem of peptide binding to the human class I MHC molecule HLA-A*0201. PMID:14712934
Enteral approaches in malabsorption.
Avitzur, Yaron; Courtney-Martin, Glenda
2016-04-01
Enteral autonomy and freedom from parenteral nutrition dependency is the ultimate therapeutic goal in children with intestinal failure. This can be achieved following attainment of bowel adaptation in conditions such as short bowel syndrome. Enteral nutrition is a major therapeutic cornerstone in the management of children with intestinal failure. It promotes physiological development, bowel adaptation and enhances weaning from parenteral nutrition. The optimal method of delivery, type of nutrients, timing of initiation, promotion of feeds and transition to solid food in children with short bowel syndrome are debated. Lack of high quality human data hampers evidence based conclusions and impacts daily practices in the field. Clinical approaches and therapeutic decisions are regularly influenced by expert opinion and center practices. This review summarizes the physiological principles, medical evidence and practice recommendations on enteral nutrition approaches in short bowel syndrome and provides a practical framework for daily treatment of this unique group of patients. Oral and tube feeding, bolus and continuous feeding, type of nutrients, formulas, trace elements and solid food options are reviewed. Future collaborative multicenter, high quality clinical trials are needed to support enteral nutrition approaches in intestinal failure. PMID:27086892
Parsec's astrometry direct approaches .
NASA Astrophysics Data System (ADS)
Andrei, A. H.
Parallaxes - and hence the fundamental establishment of stellar distances - rank among the oldest, keyest, and hardest of astronomical determinations. Arguably amongst the most essential too. The direct approach to obtain trigonometric parallaxes, using a constrained set of equations to derive positions, proper motions, and parallaxes, has been labeled as risky. Properly so, because the axis of the parallactic apparent ellipse is smaller than one arcsec even for the nearest stars, and just a fraction of its perimeter can be followed. Thus the classical approach is of linearizing the description by locking the solution to a set of precise positions of the Earth at the instants of observation, rather than to the dynamics of its orbit, and of adopting a close examination of the never many points available. In the PARSEC program the parallaxes of 143 brown dwarfs were aimed at. Five years of observation of the fields were taken with the WIFI camera at the ESO 2.2m telescope, in Chile. The goal is to provide a statistically significant number of trigonometric parallaxes to BD sub-classes from L0 to T7. Taking advantage of the large, regularly spaced, quantity of observations, here we take the risky approach to fit an ellipse in ecliptical observed coordinates and derive the parallaxes. We also combine the solutions from different centroiding methods, widely proven in prior astrometric investigations. As each of those methods assess diverse properties of the PSFs, they are taken as independent measurements, and combined into a weighted least-square general solution.
Bartoníček, J; Naňka, O; Tuček, M
2015-10-01
In the clinical practice, radial shaft may be exposed via two approaches, namely the posterolateral Thompson and volar (anterior) Henry approaches. A feared complication of both of them is the injury to the deep branch of the radial nerve. No consensus has been reached, yet, as to which of the two approaches is more beneficial for the proximal half of radius. According to our anatomical studies and clinical experience, Thompson approach is safe only in fractures of the middle and distal thirds of the radial shaft, but highly risky in fractures of its proximal third. Henry approach may be used in any fracture of the radial shaft and provides a safe exposure of the entire lateral and anterior surfaces of the radius.The Henry approach has three phases. In the first phase, incision is made along the line connecting the biceps brachii tendon and the styloid process of radius. Care must be taken not to damage the lateral cutaneous nerve of forearm.In the second phase, fascia is incised and the brachioradialis identified by the typical transition from the muscle belly to tendon and the shape of the tendon. On the lateral side, the brachioradialis lines the space with the radial artery and veins and the superficial branch of the radial nerve running at its bottom. On the medial side, the space is defined by the pronator teres in the proximal part and the flexor carpi radialis in the distal part. The superficial branch of the radial nerve is retracted together with the brachioradialis laterally, and the radial artery medially.In the third phase, the attachment of the pronator teres is identified by its typical tendon in the middle of convexity of the lateral surface of the radial shaft. The proximal half of the radius must be exposed very carefully in order not to damage the deep branch of the radial nerve. Dissection starts at the insertion of the pronator teres and proceeds proximally along its lateral border in interval between this muscle and insertion of the supinator
Repository program licensing approach
Williamson, T.M.; Gil, A.V.
1994-12-31
Yucca Mountain, Nevada is currently being studied by the US Department of Energy (DOE) as a potential site for a mined geologic repository for high-level nuclear waste. DOE has the responsibility to determine the suitability of the site and to develop a license application (LA) for authorization to construct the potential repository. If the site is suitable, the license application would be submitted to the US Nuclear Regulatory Commission (NRC). The repository program licensing approach is focused on the timely acquisition of information needed in licensing and the resolution of potential licensing issues with the NRC staff. Licensing involves an iterative process requiring refinements as data are acquired, analyzed, and evaluated. The repository licensing approach presented in this paper ensures that the information is available when needed to facilitate the licensing process. Identifying the information needed to evaluate compliance with the performance objectives in 10 CFR 60, monitoring the acquisition of such information, and developing a successful license application are integral elements of DOE`s repository program licensing approach. Activities to characterize the site are being systematically conducted as planned in the Site Characterization Plan (SCP). In addition, DOE is implementing the issue resolution initiative, the license application annotated outline (LAAO) process, and interim licensability evaluations to update the early planning in the SCP and to focus site characterization, design, and performance assessment activities on the acquisition of information needed for a site suitability determination and licensing. Collectively, the issue resolution initiative, LAAO process, and interim licensability evaluations are key elements of a transition to the iterative process to answer the question: {open_quotes}When do we have enough data to support licensing?{close_quotes}
NASA Astrophysics Data System (ADS)
Oriti, Daniele
2009-03-01
Preface; Part I. Fundamental Ideas and General Formalisms: 1. Unfinished revolution C. Rovelli; 2. The fundamental nature of space and time G. 't Hooft; 3. Does locality fail at intermediate length scales R. Sorkin; 4. Prolegomena to any future quantum gravity J. Stachel; 5. Spacetime symmetries in histories canonical gravity N. Savvidou; 6. Categorical geometry and the mathematical foundations of quantum gravity L. Crane; 7. Emergent relativity O. Dreyer; 8. Asymptotic safety R. Percacci; 9. New directions in background independent quantum gravity F. Markopoulou; Questions and answers; Part II: 10. Gauge/gravity duality G. Horowitz and J. Polchinski; 11. String theory, holography and quantum gravity T. Banks; 12. String field theory W. Taylor; Questions and answers; Part III: 13. Loop Quantum Gravity T. Thiemann; 14. Covariant loop quantum gravity? E. LIvine; 15. The spin foam representation of loop quantum gravity A. Perez; 16. 3-dimensional spin foam quantum gravity L. Freidel; 17. The group field theory approach to quantum gravity D. Oriti; Questions and answers; Part IV. Discrete Quantum Gravity: 18. Quantum gravity: the art of building spacetime J. Ambjørn, J. Jurkiewicz and R. Loll; 19. Quantum Regge calculations R. Williams; 20. Consistent discretizations as a road to quantum gravity R. Gambini and J. Pullin; 21. The causal set approach to quantum gravity J. Henson; Questions and answers; Part V. Effective Models and Quantum Gravity Phenomenology: 22. Quantum gravity phenomenology G. Amelino-Camelia; 23. Quantum gravity and precision tests C. Burgess; 24. Algebraic approach to quantum gravity II: non-commutative spacetime F. Girelli; 25. Doubly special relativity J. Kowalski-Glikman; 26. From quantum reference frames to deformed special relativity F. Girelli; 27. Lorentz invariance violation and its role in quantum gravity phenomenology J. Collins, A. Perez and D. Sudarsky; 28. Generic predictions of quantum theories of gravity L. Smolin; Questions and
Peskin, A.M.
1997-04-01
A {open_quotes}collaboratory{close_quotes} has been defined as a center without walls, in which researchers can perform their work without regard to geographical location. To an increasing degree, engineering design and development is also taking the form of far-flung collaborations among divisions of a plant, subcontractors, university consultants and customers. It has long been recognized that quality engineering education presents the student with an environment that duplicates as much as possible that which the graduate will encounter in industry. To that end, it is important that engineering schools begin to introduce the collaboratory approach in its preparation, and even use it in delivery of subject matter to students.
Combined approach brings success.
Law, Oliver
2014-06-01
Sixteen months ago, according to Trumpf Medical Systems, which managed the project, 'something out of the ordinary' happened at Leighton Hospital in Crewe. When making plans to upgrade ageing operating theatres and critical care units, the estates department took the decision to involve other disciplines from the very start of the process. Clinicians, nursing staff, architects, patient representatives, and suppliers, all played their part, with the estates team always at the hub. As Oliver Law, managing director of the UK medical technology specialist, explains, this multidisciplinary approach had a profound effect on the outcome. PMID:25004555
Approaches to Numerical Relativity
NASA Astrophysics Data System (ADS)
d'Inverno, Ray
2005-07-01
Introduction Ray d'Inverno; Preface C. J. S. Clarke; Part I. Theoretical Approaches: 1. Numerical relativity on a transputer array Ray d'Inverno; 2. Some aspects of the characteristic initial value problem in numerical relativity Nigel Bishop; 3. The characteristic initial value problem in general relativity J. M. Stewart; 4. Algebraic approachs to the characteristic initial value problem in general relativity Jõrg Frauendiener; 5. On hyperboidal hypersurfaces Helmut Friedrich; 6. The initial value problem on null cones J. A. Vickers; 7. Introduction to dual-null dynamics S. A. Hayward; 8. On colliding plane wave space-times J. B. Griffiths; 9. Boundary conditions for the momentum constraint Niall O Murchadha; 10. On the choice of matter model in general relativity A. D. Rendall; 11. A mathematical approach to numerical relativity J. W. Barrett; 12. Making sense of the effects of rotation in general relativity J. C. Miller; 13. Stability of charged boson stars and catastrophe theory Franz E. Schunck, Fjodor V. Kusmartsev and Eckehard W. Mielke; Part II. Practical Approaches: 14. Numerical asymptotics R. Gómez and J. Winicour; 15. Instabilities in rapidly rotating polytropes Scott C. Smith and Joan M. Centrella; 16. Gravitational radiation from coalescing binary neutron stars Ken-Ichi Oohara and Takashi Nakamura; 17. 'Critical' behaviour in massless scalar field collapse M. W. Choptuik; 18. Goudunov-type methods applied to general relativistic gravitational collapse José Ma. Ibánez, José Ma. Martí, Juan A. Miralles and J. V. Romero; 19. Astrophysical sources of gravitational waves and neutrinos Silvano Bonazzola, Eric Gourgoulhon, Pawel Haensel and Jean-Alain Marck; 20. Gravitational radiation from triaxial core collapse Jean-Alain Marck and Silvano Bonazzola; 21. A vacuum fully relativistic 3D numerical code C. Bona and J. Massó; 22. Solution of elliptic equations in numerical relativity using multiquadrics M. R. Dubal, S. R. Oliveira and R. A. Matzner; 23
NASA Astrophysics Data System (ADS)
Healy, Thomas J.
1993-04-01
The paper describes an evolutionary approach to the development of aerospace systems, represented by the introduction of integrated product teams (IPTs), which are now used at Rockwell's Space Systems Division on all new programs and are introduced into existing projects after demonstrations of increases in quality and reductions in cost and schedule due to IPTs. Each IPT is unique and reflects its own program and lasts for the life of the program. An IPT includes customers, suppliers, subcontractors, and associate contractors, and have a charter, mission, scope of authority, budget, and schedule. Functional management is responsible for the staffing, training, method development, and generic technology development.
Engineering approaches to biomanipulation.
Desai, Jaydev P; Pillarisetti, Anand; Brooks, Ari D
2007-01-01
This article presents a review on the existing techniques for manipulating biological cells. Because biomanipulation involves a wide range of disciplines, from biology to engineering, we concentrate on some of the key methodologies that would result in an efficient biomanipulation system. Some of the key methodologies discussed in this article for cell manipulation relate to the use of magnetics, microelectromechanical systems (MEMS)-based approaches, optics, electric field, and mechanical techniques. Recent advances in engineering have allowed researchers worldwide to address the problems arising from conventional manipulation techniques. This paper assimilates significance and limitations of biomanipulation techniques described in the literature. PMID:17362196
Cognitive approaches to emotions.
Oatley, Keith; Johnson-Laird, P N
2014-03-01
Cognitive approaches offer clear links between how emotions are thought about in everyday life and how they are investigated psychologically. Cognitive researchers have focused on how emotions are caused when events or other people affect concerns and on how emotions influence processes such as reasoning, memory, and attention. Three representative cognitive theories of emotion continue to develop productively: the action-readiness theory, the core-affect theory, and the communicative theory. Some principles are common to them and divergences can be resolved by future research. Recent explanations have included how emotions structure social relationships, how they function in psychological illnesses, and how they are central to music and fiction. PMID:24389368
New approaches for immunosuppression
Eiseman, B.; Hansbrough, J.; Weil, R.
1980-01-01
New approaches for experimental immunosuppression have been reviewed. These include the following: (1) cyclosporin A, a metabolite from fungus that suppresses multiplying but not resting T and B lymphocytes and can be used in pulsed manner with interspersed drug-free periods; (2) total lymphoid irradiation (transplantation tolerance in rats has been achieved by pretransplant radiation); (3) thoracic duct drainage, which is being revived following its demonstrated effectiveness in the treatment of some autoimmune diseases; (4) hyperbaric oxygen (HBOX). We have found that HBOX 2 1/2 ATA for five hours daily depresses cell-mediated immunity in mice and that this can be reversed by intravenous administration of autologous macrophages.
Powell, D.R.; Storm, G.
1988-01-01
Los Alamos National Laboratory is conducting research on developing a dynamic planning capability within an Army corps level combat simulation. Central to this research is the development of a computer based ability to ''understand'' terrain and how it is used in military planning. Such a capability demands data structures that adequately represent terrain features used in the planning process. These features primarily relate to attributes of mobility and visibility. Mobility concepts are abstracted to networks of mobility corridors. Notions of visibility are, for the purposes of planning, incorporated into the definition of key terrain. Prior work at Los Alamos has produced algorithms to generate mobility corridors from digitized terrain data. Mobility corridors, by definition, are the building blocks for avenues of approach, and the latter are the context in which key terrain is defined. The purpose of this paper is to describe recent work in constructing avenues of approach, characterization of avenues using summary characteristics, and their role in military planning. 7 refs., 4 figs., 1 tab.
Modular Approach to Spintronics
Camsari, Kerem Yunus; Ganguly, Samiran; Datta, Supriyo
2015-01-01
There has been enormous progress in the last two decades, effectively combining spintronics and magnetics into a powerful force that is shaping the field of memory devices. New materials and phenomena continue to be discovered at an impressive rate, providing an ever-increasing set of building blocks that could be exploited in designing transistor-like functional devices of the future. The objective of this paper is to provide a quantitative foundation for this building block approach, so that new discoveries can be integrated into functional device concepts, quickly analyzed and critically evaluated. Through careful benchmarking against available theory and experiment we establish a set of elemental modules representing diverse materials and phenomena. These elemental modules can be integrated seamlessly to model composite devices involving both spintronic and nanomagnetic phenomena. We envision the library of modules to evolve both by incorporating new modules and by improving existing modules as the field progresses. The primary contribution of this paper is to establish the ground rules or protocols for a modular approach that can build a lasting bridge between materials scientists and circuit designers in the field of spintronics and nanomagnetics. PMID:26066079
NASA Astrophysics Data System (ADS)
Cox, Henry; Heaney, Kevin D.
2003-04-01
The term robustness in signal processing applications usually refers to approaches that are not degraded significantly when the assumptions that were invoked in defining the processing algorithm are no longer valid. Highly tuned algorithms that fall apart in real-world conditions are useless. The classic example is super-directive arrays of closely spaced elements. The very narrow beams and high directivity could be predicted under ideal conditions, could not be achieved under realistic conditions of amplitude, phase and position errors. The robust design tries to take into account the real environment as part of the optimization problem. This problem led to the introduction of the white noise gain constraint and diagonal loading in adaptive beam forming. Multiple linear constraints have been introduced in pursuit of robustness. Sonar systems such as towed arrays operate in less than ideal conditions, making robustness a concern. A special problem in sonar systems is failed array elements. This leads to severe degradation in beam patterns and bearing response patterns. Another robustness issue arises in matched field processing that uses an acoustic propagation model in the beamforming. Knowledge of the environmental parameters is usually limited. This paper reviews the various approaches to achieving robustness in sonar systems.
Common approaches for adolescents.
1998-01-01
A South-South program organized by JOICFP provided an excellent opportunity for the exchange of experiences in the field of adolescent reproductive health (RH) between Mexico and the Philippines. Alfonso Lopez Juarez, executive director, Mexican Foundation for Family Planning (MEXFAM), shared MEXFAM's experiences with field personnel and GO-NGO representatives related to JOICFP's RH-oriented project in the Philippines while in the country from November 16 to 21. The program was also effective for identifying common issues and effective approaches to adolescent health issues and communicating with youth on RH and sexual health. The exchange was supported by the Hoken Kaikan Foundation and organized by JOICFP in collaboration with UNFPA-Manila and the Commission on Population (POPCOM). Lopez shared some of the lessons of MEXFAM's decade-long Gente Joven IEC program on adolescent health with GO and NGO representatives at a forum held on November 18. The event was opened by Dr. Carmencita Reodica, secretary, Department of Health (DOH). He then moved to the project sites of Balayan and Malvar municipalities of Batangas Province, where he spoke with field staff and demonstrated MEXFAM's approach in classroom situations with young people. Lopez also observed various adolescent activities such as group work with peer facilitators. "I am pleased that we can share some applicable experiences and learn from each other's projects," commented Lopez. PMID:12348336
Breakfast: a multidisciplinary approach
2013-01-01
Background The role of breakfast as an essential part of an healthy diet has been only recently promoted even if breakfast practices were known since the Middle Age. The growing scientific evidences on this topic are extremely sector-based nevertheless breakfast could be regarded from different point of views and from different expertises. This approach, that take into account history, sociology, anthropology, medicine, psychology and pedagogy, is useful to better understand the value of this meal in our culture. The aim of this paper was to analyse breakfast-related issues based on a multidisciplinary approach with input by specialists from different fields of learning. Discussion Breakfast is now recommended as part of a diet because it is associated with healthier macro- and micronutrient intakes, body mass index and lifestyle. Moreover recent studies showed that breakfast improves cognitive function, intuitive perception and academic performance. Research demonstrates the importance of providing breakfast not only to children but in adults and elderly too. Although the important role breakfast plays in maintaining the health, epidemiological data from industrialised countries reveal that many individuals either eat a nutritionally unhealthy breakfast or skip it completely. Summary The historical, bio-psychological and educational value of breakfast in our culture is extremely important and should be recognized and stressed by the scientific community. Efforts should be done to promote this practice for the individual health and well-being. PMID:23842429
Pharmacogenetics approach to therapeutics.
Koo, Seok Hwee; Lee, Edmund Jon Deoon
2006-01-01
1. Pharmacogenetics refers to the study of genetically controlled variations in drug response. Functional variants caused by single nucleotide polymorphisms (SNPs) in genes encoding drug-metabolising enzymes, transporters, ion channels and drug receptors have been known to be associated with interindividual and interethnic variation in drug response. Genetic variations in these genes play a role in influencing the efficacy and toxicity of medications. 2. Rapid, precise and cost-effective high-throughput technological platforms are essential for performing large-scale mutational analysis of genetic markers involved in the aetiology of variable responses to drug therapy. 3. The application of a pharmacogenetics approach to therapeutics in general clinical practice is still far from being achieved today owing to various constraints, such as limited accessibility of technology, inadequate knowledge, ambiguity of the role of variants and ethical concerns. 4. Drug actions are determined by the interplay of several genes encoding different proteins involved in various biochemical pathways. With rapidly emerging SNP discovery technological platforms and widespread knowledge on the role of SNPs in disease susceptibility and variability in drug response, the pharmacogenetics approach to therapeutics is anticipated to take off in the not-too-distant future. This will present profound clinical, economic and social implications for health care. PMID:16700889
Coordinated Parallel Runway Approaches
NASA Technical Reports Server (NTRS)
Koczo, Steve
1996-01-01
The current air traffic environment in airport terminal areas experiences substantial delays when weather conditions deteriorate to Instrument Meteorological Conditions (IMC). Expected future increases in air traffic will put additional pressures on the National Airspace System (NAS) and will further compound the high costs associated with airport delays. To address this problem, NASA has embarked on a program to address Terminal Area Productivity (TAP). The goals of the TAP program are to provide increased efficiencies in air traffic during the approach, landing, and surface operations in low-visibility conditions. The ultimate goal is to achieve efficiencies of terminal area flight operations commensurate with Visual Meteorological Conditions (VMC) at current or improved levels of safety.
Engineering students' sustainability approaches
NASA Astrophysics Data System (ADS)
Haase, S.
2014-05-01
Sustainability issues are increasingly important in engineering work all over the world. This article explores systematic differences in self-assessed competencies, interests, importance, engagement and practices of newly enrolled engineering students in Denmark in relation to environmental and non-environmental sustainability issues. The empirical base of the article is a nation-wide, web-based survey sent to all newly enrolled engineering students in Denmark commencing their education in the fall term 2010. The response rate was 46%. The survey focused on a variety of different aspects of what can be conceived as sustainability. By means of cluster analysis, three engineering student approaches to sustainability are identified and described. The article provides knowledge on the different prerequisites of engineering students in relation to the role of sustainability in engineering. This information is important input to educators trying to target new engineering students and contribute to the provision of engineers equipped to meet sustainability challenges.
Neuroblastoma: A neurochemical approach
Schor, N.F. )
1991-07-01
Neuroblastoma is among the most common malignancies of childhood. Despite greatly improved therapy for some pediatric tumors, the prognosis for children with metastatic neuroblastoma has not changed significantly in the past 10 years. With conventional chemotherapy, radiation therapy, and surgery, children with metastatic neuroblastoma have a 20% long-term survival rate. The authors describe here approaches to neuroblastoma that target its neuronal characteristics. On the one hand, the neurotransmitter receptors on the surface of the neuroblastoma cells and, on the other hand, specific isozymes that distinguish neuroblastoma cells from their normal counterparts are the focus of these experimental therapies. In the former case, specificity for tumor cells is effected by (1) selective protection of normal neuronal elements from toxicity, or (2) selective potentiation of toxicity for neural tumor cells. It is hoped that these strategies will be generalizable to other neural crest-derived tumors. 32 references.
Therapeutic approaches for shankopathies.
Wang, Xiaoming; Bey, Alexandra L; Chung, Leeyup; Krystal, Andrew D; Jiang, Yong-Hui
2014-02-01
Despite recent advances in understanding the molecular mechanisms of autism spectrum disorders (ASD), the current treatments for these disorders are mostly focused on behavioral and educational approaches. The considerable clinical and molecular heterogeneity of ASD present a significant challenge to the development of an effective treatment targeting underlying molecular defects. Deficiency of SHANK family genes causing ASD represent an exciting opportunity for developing molecular therapies because of strong genetic evidence for SHANK as causative genes in ASD and the availability of a panel of Shank mutant mouse models. In this article, we review the literature suggesting the potential for developing therapies based on molecular characteristics and discuss several exciting themes that are emerging from studying Shank mutant mice at the molecular level and in terms of synaptic function. PMID:23536326
Modelling approaches for angiogenesis.
Taraboletti, G; Giavazzi, R
2004-04-01
The development of a functional vasculature within a tumour is a requisite for its growth and progression. This fact has led to the design of therapies directed toward the tumour vasculature, aiming either to prevent the formation of new vessels (anti-angiogenic) or to damage existing vessels (vascular targeting). The development of agents with different mechanisms of action requires powerful preclinical models for the analysis and optimization of these therapies. This review concerns 'classical' assays of angiogenesis in vitro and in vivo, recent approaches to target identification (analysis of gene and protein expression), and the study of morphological and functional changes in the vasculature in vivo (imaging techniques). It mainly describes assays designed for anti-angiogenic compounds, indicating, where possible, their application to the study of vascular-targeting agents. PMID:15120043
Goodman, Sherryl
2012-02-01
With this issue, beginning Volume 121, the editorial team shifts from the strong leadership of David Watson to a team under my direction. Approaching 125 years of publication, the Journal of Abnormal Psychology has earned its place as the preeminent outlet for research in psychopathology. With gratitude to the newly assembled team of associate editors (AEs), consulting editors, and ad hoc reviewers, I look forward to guiding the journal through this next term. Nine well-respected scholars have agreed to serve as AEs: Timothy Brown, Laurie Chassin, Jeff Epstein, Jutta Joormann, Pamela Keel, Kate Keenan, Scott Lilienfeld, Angus MacDonald, and Michael Young. The new team is dedicated to working tirelessly to maintain and enhance the journal's esteemed tradition of excellence. Given the well-established strengths of the journal, I will not suggest any fundamental changes. PMID:22329705
NASA Technical Reports Server (NTRS)
Diaz, Al V.
1993-01-01
I'm very pleased to be here and to have this opportunity to discuss with you what I view as the current challenges in space science. Today, NASA finds itself at a major crossroads. We are in the process of moving from one era in our existence into another. As we continue to launch important science missions, we are simultaneously changing the way we do business, in a very fundamental way. We are again focusing on more frequent access to space through smaller, less costly missions. We are again focusing on NASA's role as a source of technological advancement within the U.S. economy. And we are returning to the leaner, more flexible approach to managing our projects. In short, NASA has embarked on a new journey, and a challenging journey it will be.
NASA Astrophysics Data System (ADS)
Diaz, Al V.
I'm very pleased to be here and to have this opportunity to discuss with you what I view as the current challenges in space science. Today, NASA finds itself at a major crossroads. We are in the process of moving from one era in our existence into another. As we continue to launch important science missions, we are simultaneously changing the way we do business, in a very fundamental way. We are again focusing on more frequent access to space through smaller, less costly missions. We are again focusing on NASA's role as a source of technological advancement within the U.S. economy. And we are returning to the leaner, more flexible approach to managing our projects. In short, NASA has embarked on a new journey, and a challenging journey it will be.
Geerling, C.
1996-11-01
The Shell Petroleum Development Company is operating in southern Nigeria in the delta of the Niger River. This delta covers an area 70,000 square kin of coastal ridge barriers, mangroves, freshwater swamp forest and lowland rain forests. Over the past decades considerable changes has occurred through coastal zone modifications, upstream urban and hydrological infrastructure, deforestation, agriculture, fisheries, industrial development, oil operation, as well as demographic changes. The problems associated with these changes are: (1) over-exploitation of renewable natural resources and breakdown of traditional management structures; (2) impact from industry such as pollution and physical changes, and (3) a perception of lack of social and economic equity. This paper describes approaches to help counteract theses problems.
Children and Complementary Health Approaches
... Ewsichek What’s the Bottom Line? How much do we know about complementary health approaches for children? We ... about their effects and safety. 1 What do we know about the effectiveness of complementary health approaches ...
Alternative approaches to population structure.
Morton, N E
1995-01-01
There are three approaches to DNA identification: tectonic, halieutic and icarian, of which the tectonic is sensible, the halieutic impractical, and the icarian idiotic. The rationale and consequences of these approaches are detailed. PMID:7607451
Television Criticism: A Multifarious Approach.
ERIC Educational Resources Information Center
Oseguera, A. Anthony
Recognizing the need for a multifarious approach to television, this paper provides the reader with the following multidimensional approaches to television criticism: rhetorical, dramatic, literary, cinematic, content analysis, myth, linguistics, semiotics, phenomenalism, phenomenology, interpersonal communication, public relations, image,…
Cancer and Complementary Health Approaches
... Legislation Advisory Council Job Opportunities All About NCCIH Health Topics A-Z # A B C D E ... from NCI at www.cancer.gov . About Complementary Health Approaches Complementary health approaches are a group of ...
Approaching attometer laser vibrometry
Rembe, Christian; Kadner, Lisa; Giesen, Moritz
2014-05-27
The heterodyne two-beam interferometer has been proven to be the optimal solution for laser-Doppler vibrometry regarding accuracy and signal robustness. The theoretical resolution limit for a two-beam interferometer of laser class 3R (up to 5 mW visible measurement-light) is in the regime of a few femtometer per square-root Hertz and well suited to study vibrations in microstructures. However, some new applications of RF-MEM resonators, nanostructures, and surface-nano-defect detection require resolutions beyond that limit. The resolution depends only on the noise and the sensor sensitivity to specimen displacements. The noise is already defined in nowadays systems by the quantum nature of light for a properly designed optical sensor and more light would lead to an inacceptable influence like heating of a very tiny structure. Thus, noise can only be improved by squeezed-light techniques which require a negligible loss of measurement light which is impossible for almost all technical measurement tasks. Thus, improving the sensitivity is the only possible path which could make attometer laser vibrometry possible. Decreasing the measurement wavelength would increase the sensitivity but would also increase the photon shot noise. In this paper, we discuss an approach to increase the sensitivity by assembling an additional mirror between interferometer and specimen to form an optical cavity. A detailed theoretical analysis of this setup is presented and we derive the resolution limit, discuss the main contributions to the uncertainty budget, and show a first experiment proving the sensitivity amplification of our approach.
NASA Technical Reports Server (NTRS)
1989-01-01
The Voyager spacecraft took this picture after closest approach to Neptune on Aug. 25 1989, using the clear filter of the wide-angle camera with an exposure time of 255 seconds. The view back towards Neptune at a phase angle of 135 degrees found the two known rings to be five to 10 times brighter than seen in backscattering during Voyager approach at much lower phase angle. This brightness increase implies a large percentage of microscopic particles within the rings. Although the dominant arc-like clump of the outer ring is not seen here, the inner ring appears brighter than the outer ring at the longitudes seen in this image. A faint sheet of material is also revealed that extends from the faint ring at a radius of 53,200 kilometers(33,000 miles). A new and even fainter ring was discovered in this image at about 41,000 kilometers (25,400 miles), seen running from the lower left corner to about one-third the way across the top of the frame. This ring is quite broad, about 2,500 kilometers (1,550 miles) in radial width. In contrast to the two previously discovered rings, this feature is quite diffuse and has no well defined radial boundaries. The Voyager imaging experiment has now detected ring material in all of the radial regions in which it has been detected by groundbased stellar occultation experiments. The Voyager spacecraft was 720,000 kilometers (446,400 miles) from Neptune at the time of this exposure. The Voyager Mission is conducted by JPL for NASA's Office of Space Science and Applications.
Approaches to Multicultural Curriculum Reform.
ERIC Educational Resources Information Center
Banks, James A.
1990-01-01
Discusses the pros and cons of the contributions of ethnic additive, transformation, decision-making, and social action approaches to multicultural curriculum development. Suggests that movement from a mainstream-centric approach to social action approach is gradual and cumulative. (GG)
[Hypercholesterolemia: a therapeutic approach].
Moráis López, A; Lama More, R A; Dalmau Serra, J
2009-05-01
High blood cholesterol levels represent an important cardiovascular risk factor. Hypercholesterolemia is defined as levels of total cholesterol and low-density lipoprotein cholesterol above 95th percentile for age and gender. For the paediatric population, selective screening is recommended in children older than 2 years who are overweight, with a family history of early cardiovascular disease or whose parents have high cholesterol levels. Initial therapeutic approach includes diet therapy, appropriate physical activity and healthy lifestyle changes. Drug treatment should be considered in children from the age of 10 who, after having followed appropriate diet recommendations, still have very high LDL-cholesterol levels or moderately high levels with concomitant risk factors. In case of extremely high LDL-cholesterol levels, drug treatment should be taken into consideration at earlier ages (8 years old). Modest response is usually observed with bile acid-binding resins. Statins can be considered first-choice drugs, once evidence on their efficacy and safety has been shown. PMID:19427823
NASA Astrophysics Data System (ADS)
Burlatsky, Sergei F.; Reinhardt, S.; Lach; Ovchinnikov, Yu.
1996-03-01
A new variational technique is used to analyze both analytically and numerically the scaling behavior of Self Avoiding Walks. We present a set of lower bounds for the survival provability (the ratio of total number of self avoiding paths to total number of random paths) which is based on Jensen inequality. This set is generated by the hierarchy of different trial hamiltonians which correspond to: unconstrained random walk, mean field approximation, original Flory model and to a new approach which allows to vary independently the scales of fluctuations, corresponding to different path length scales. The D=2, D=3, and Darrow 4, cases are analyzed separately. The results of analytical variational procedure reproduce classical mean field exponents for small scales and Flory - type critical exponents for large scales, and present new estimates for the chemical potential of SAW. Possible generalizations to branching self avoiding paths are discussed. The numerical algorithm which is based on proposed trial hamiltonian might increase the efficiency with which the chemical potential and scaling properties of chain molecules with a finite number of discrete conformations can be computed. This work was supported in part by ONR Grant N00014-94-0647.
Halitosis: the multidisciplinary approach
Bollen, Curd ML; Beikler, Thomas
2012-01-01
Halitosis, bad breath or oral malodour are all synonyms for the same pathology. Halitosis has a large social and economic impact. For the majority of patients suffering from bad breath, it causes embarrassment and affects their social communication and life. Moreover, halitosis can be indicative of underlying diseases. Only a limited number of scientific publications were presented in this field until 1995. Ever since, a large amount of research is published, often with lack of evidence. In general, intraoral conditions, like insufficient dental hygiene, periodontitis or tongue coating are considered to be the most important cause (85%) for halitosis. Therefore, dentists and periodontologists are the first-line professionals to be confronted with this problem. They should be well aware of the origin, the detection and especially of the treatment of this pathology. In addition, ear–nose–throat-associated (10%) or gastrointestinal/endocrinological (5%) disorders may contribute to the problem. In the case of halitophobia, psychiatrical or psychological problems may be present. Bad breath needs a multidisciplinary team approach: dentists, periodontologists, specialists in family medicine, ear–nose–throat surgeons, internal medicine and psychiatry need to be updated in this field, which still is surrounded by a large taboo. Multidisciplinary bad breath clinics offer the best environment to examine and treat this pathology that affects around 25% of the whole population. This article describes the origin, detection and treatment of halitosis, regarded from the different etiological origins. PMID:22722640
Combined approach for gynecomastia
El-Sabbagh, Ahmed Hassan
2016-01-01
Background: Gynecomastia is a deformity of male chest. Treatment of gynecomastia varied from direct surgical excision to other techniques (mainly liposuction) to a combination of both. Skin excision is done according to the grade. In this study, experience of using liposuction adjuvant to surgical excision was described. Patients and methods: Between September 2012 and April 2015, a total of 14 patients were treated with liposuction and surgical excision through a periareolar incision. Preoperative evaluation was done in all cases to exclude any underlying cause of gynecomastia. Results: All fourteen patients were treated bilaterally (28 breast tissues). Their ages ranged between 13 and 33 years. Two patients were classified as grade I, and four as grade IIa, IIb or III, respectively. The first 3 patients showed seroma. Partial superficial epidermolysis of areola occurred in 2 cases. Superficial infection of incision occurred in one case and was treated conservatively. Conclusion: All grades of gynecomastia were managed by the same approach. Skin excision was added to a patient that had severe skin excess with limited activity and bad skin complexion. No cases required another setting or asked for 2nd opinion. PMID:26955509
NASA Astrophysics Data System (ADS)
Brumfitt, A.
Education is a profession in its own right. It has its own parameters, passions and language. Having the responsibility both of educare and educere, education has a focus of delivering specific factual knowledge whilst drawing out the creative mind. Space Science is a special vehicle having the properties of both educare and educere. It has a magic and wonder that touches the very essence of an individual and his place in time and space; it offers the "wow" factor that all teachers strive for. Space Science is the wrapping paper for other elements in the curriculum, e.g. cross-curricula and skill-based activities, such as language development, creativity, etc. as well as the pure sciences which comprise of engineering, physics and other natural sciences from astronomy to chemistry to biology. Each of these spheres of influence are relevant from kindergarten to undergraduate studies and complement, and in addition support informal education in museums, science centers and the world of e-learning. ESA Science Education has devised the "Stepping Stone Approach" to maximize the greatest outreach to all education stakeholders in Europe. In this paper we illustrate how to best reach these target groups with very specific activities to trigger and sustain enthusiasm whilst supporting the pedagogical, subject content and skill-based needs of a prescribed curriculum.
Schulte-Oehlmann, Ulrike; Albanis, Triantafyllos; Allera, Axel; Bachmann, Jean; Berntsson, Pia; Beresford, Nicola; Carnevali, Daniela Candia; Ciceri, Francesca; Dagnac, Thierry; Falandysz, Jerzy; Galassi, Silvana; Hala, David; Janer, Gemma; Jeannot, Roger; Jobling, Susan; King, Isabella; Klingmüller, Dietrich; Kloas, Werner; Kusk, Kresten Ole; Levada, Ramon; Lo, Susan; Lutz, Ilka; Oehlmann, Jörg; Oredsson, Stina; Porte, Cinta; Rand-Weaver, Marian; Sakkas, Vasilis; Sugni, Michela; Tyler, Charles; van Aerle, Ronny; van Ballegoy, Christoph; Wollenberger, Leah
2006-01-01
Tens of thousands of man-made chemicals are in regular use and discharged into the environment. Many of them are known to interfere with the hormonal systems in humans and wildlife. Given the complexity of endocrine systems, there are many ways in which endocrine-disrupting chemicals (EDCs) can affect the body’s signaling system, and this makes unraveling the mechanisms of action of these chemicals difficult. A major concern is that some of these EDCs appear to be biologically active at extremely low concentrations. There is growing evidence to indicate that the guiding principle of traditional toxicology that “the dose makes the poison” may not always be the case because some EDCs do not induce the classical dose–response relationships. The European Union project COMPRENDO (Comparative Research on Endocrine Disrupters—Phylogenetic Approach and Common Principles focussing on Androgenic/Antiandrogenic Compounds) therefore aims to develop an understanding of potential health problems posed by androgenic and antiandrogenic compounds (AACs) to wildlife and humans by focusing on the commonalities and differences in responses to AACs across the animal kingdom (from invertebrates to vertebrates). PMID:16818253
NASA Astrophysics Data System (ADS)
Wang, Yang; Stocks, G. Malcolm
Under extreme conditions of temperature and pressure, interatomic separations in condensed matter can approach a small fraction of those under normal laboratory conditions. For example, during high-energy (~ 100 keV) radiation damage cascades, interatomic separations can be as small as 0.5Å. Under such conditions, core states between neighboring atoms could overlap and must be included as band states. Here we use Green's function method in the framework of multiple scattering theory, also known as Korringa-Kohn-Rostoker (KKR) electronic structure methods, to seamlessly integrate these core overlap effects within an all-electron ab initio approach. To accomplish these we use multiple integration contours in the complex plane that incorporate states normally treated as bound atomic levels. We show results for Ni and NiFe alloys in extreme densities (a /a0 ~ 0 . 3) to illustrate the convergence of the method with respect to which core states are banded as well as the angular moment cut-off required to establish absolute convergence of the total energies. Results are compared with those of plane-wave methods for different choices of the underlying pseudo potential to establish the range of validity of the various approaches.
Endoscopic Endonasal Transsphenoidal Approach
Cappabianca, Paolo; Alfieri, Alessandra; Colao, Annamaria; Ferone, Diego; Lombardi, Gaetano; de Divitiis, Enrico
1999-01-01
The outcome of endoscopic endonasal transsphenoidal surgery in 10 patients with pituitary adenomas was compared with that of traditional transnasal transsphenoidal approach (TTA) in 20 subjects. Among the 10 individuals subjected to “pure endoscopy,” 2 had a microadenoma, 1 an intrasellar macroadenoma, 4 had a macroadenoma with suprasellar expansion, 2 had a macroadenoma with supra-parasellar expansion, and 1 a residual tumor; 5 had acromegaly and 5 had a nonfunctioning adenoma (NFA). Among the patients subjected to TTA, 4 had a microadenoma, 2 had an intrasellar macroadenoma, 6 had a macroadenoma with suprasellar expansion, 4 had a macroadenoma with supra-parasellar expansion, and 4 had a residual tumor; 9 patients had acromegaly, 1 hyperprolactinemia, 1 Cushing's disease, and 9 a NFA. At the macroscopic evaluation, tumor removal was total (100%) after endoscopy in 9 patients and after TTA in 14 patients. Six months after surgery, magnetic resonance imaging (MRI) confirmed the total tumor removal in 21 of 23 patients (91.3%). Circulating growth hormone (GH) and insulin-like growth factor-I (IGF-I) significantly decreased 6 months after surgery in all 14 acromegalic patients: normalization of plasma IGF-I levels was obtained in 4 of 5 patients after the endoscopic procedure and in 4 of 9 patients after TTA. Before surgery, pituitary hormone deficiency was present in 14 out of 30 patients: pituitary function improved in 4 patients, remaining unchanged in the other 10 patients. Visual field defects were present before surgery in 4 patients, and improved in all. Early surgical results in the group of 10 patients who underwent endoscopic pituitary tumor removal were at least equivalent to those of standard TTA, with excellent postoperative course. Postsurgical hospital stay was significantly shorter (3.1 ± 0.4 vs. 6.2 ± 0.3 days, p < 0.001) after endoscopy as compared to TTA. ImagesFigure 1Figure 2 PMID:17171126
Skull base approaches in neurosurgery
2010-01-01
The skull base surgery is one of the most demanding surgeries. There are different structures that can be injured easily, by operating in the skull base. It is very important for the neurosurgeon to choose the right approach in order to reach the lesion without harming the other intact structures. Due to the pioneering work of Cushing, Hirsch, Yasargil, Krause, Dandy and other dedicated neurosurgeons, it is possible to address the tumor and other lesions in the anterior, the mid-line and the posterior cranial base. With the transsphenoidal, the frontolateral, the pterional and the lateral suboccipital approach nearly every region of the skull base is exposable. In the current state many different skull base approaches are described for various neurosurgical diseases during the last 20 years. The selection of an approach may differ from country to country, e.g., in the United States orbitozygomaticotomy for special lesions of the anterior skull base or petrosectomy for clivus meningiomas, are found more frequently than in Europe. The reason for writing the review was the question: Are there keyhole approaches with which someone can deal with a vast variety of lesions in the neurosurgical field? In my opinion the different surgical approaches mentioned above cover almost 95% of all skull base tumors and lesions. In the following text these approaches will be described. These approaches are: 1) pterional approach 2) frontolateral approach 3) transsphenoidal approach 4) suboccipital lateral approach These approaches can be extended and combined with each other. In the following we want to enhance this philosophy. PMID:20602753
Defining biocultural approaches to conservation.
Gavin, Michael C; McCarter, Joe; Mead, Aroha; Berkes, Fikret; Stepp, John Richard; Peterson, Debora; Tang, Ruifei
2015-03-01
We contend that biocultural approaches to conservation can achieve effective and just conservation outcomes while addressing erosion of both cultural and biological diversity. Here, we propose a set of guidelines for the adoption of biocultural approaches to conservation. First, we draw lessons from work on biocultural diversity and heritage, social-ecological systems theory, integrated conservation and development, co-management, and community-based conservation to define biocultural approaches to conservation. Second, we describe eight principles that characterize such approaches. Third, we discuss reasons for adopting biocultural approaches and challenges. If used well, biocultural approaches to conservation can be a powerful tool for reducing the global loss of both biological and cultural diversity. PMID:25622889
The narrative approach to personalisation
NASA Astrophysics Data System (ADS)
Conlan, Owen; Staikopoulos, Athanasios; Hampson, Cormac; Lawless, Séamus; O'keeffe, Ian
2013-06-01
This article describes the narrative approach to personalisation. This novel approach to the generation of personalised adaptive hypermedia experiences employs runtime reconciliation between a personalisation strategy and a number of contextual models (e.g. user and domain). The approach also advocates the late binding of suitable content and services to the generated personalised pathway resulting in an interactive composition that comprises services as well as content. This article provides a detailed definition of the narrative approach to personalisation and showcases the approach through the examination of two use-cases: the personalised digital educational games developed by the ELEKTRA and 80Days projects; and the personalised learning activities realised as part of the AMAS project. These use-cases highlight the general applicability of the narrative approach and how it has been applied to create a diverse range of real-world systems.
Geometric approaches to mesh generation
Hoffmann, C.M.
1995-12-31
We review three approaches to mesh generation that axe based on analyzing and accounting for the geometric structure of the domain. In the first approach, due to Armstrong, the domain is partitioned into subdomains based on the medial-axis transform, a tool for analyzing spatial structures. In the second approach, due to Cox, the design history defines a geometric structure of the domain. The design primitives of that structure are meshed separately, and mesh overlap is accounted for by coupling equations. The third approach argues that mesh generation ought to be integrated into the shape design process, by meshing design features separately and resolving overlapping meshes by standard geometric computations.
Anterolateral Approach to the Pilon.
Hickerson, Lindsay E; Verbeek, Diederik O; Klinger, Craig E; Helfet, David L
2016-08-01
This video reviews the indications, surgical approach, and case examples of the anterolateral approach to a distal tibial plafond fracture. If this approach is used in a staged fashion, when the soft envelope is ready, it affords excellent visualization for fracture fixation through thick skin flaps. An associated article reviews a cohort of 44 mainly type C3 pilon injuries treated by 2 orthopaedic traumatologist using the anterolateral approach after staged external fixation. An anatomic or good fracture reduction was obtained in 41 fractures with 13.6% of patients undergoing a secondary surgical procedure for infection or nonunion. PMID:27441938
Microbial Burden Approach : New Monitoring Approach for Measuring Microbial Burden
NASA Technical Reports Server (NTRS)
Venkateswaran, Kasthuri; Vaishampayan, Parag; Barmatz, Martin
2013-01-01
Advantages of new approach for differentiating live cells/ spores from dead cells/spores. Four examples of Salmonella outbreaks leading to costly destruction of dairy products. List of possible collaboration activities between JPL and other industries (for future discussion). Limitations of traditional microbial monitoring approaches. Introduction to new approach for rapid measurement of viable (live) bacterial cells/spores and its areas of application. Detailed example for determining live spores using new approach (similar procedure for determining live cells). JPL has developed a patented approach for measuring amount of live and dead cells/spores. This novel "molecular" method takes less than 5 to 7 hrs. compared to the seven days required using conventional techniques. Conventional "molecular" techniques can not discriminate live cells/spores among dead cells/spores. The JPL-developed novel method eliminates false positive results obtained from conventional "molecular" techniques that lead to unnecessary delay in the processing and to unnecessary destruction of food products.
Exomars Mission Verification Approach
NASA Astrophysics Data System (ADS)
Cassi, Carlo; Gilardi, Franco; Bethge, Boris
According to the long-term cooperation plan established by ESA and NASA in June 2009, the ExoMars project now consists of two missions: A first mission will be launched in 2016 under ESA lead, with the objectives to demonstrate the European capability to safely land a surface package on Mars, to perform Mars Atmosphere investigation, and to provide communi-cation capability for present and future ESA/NASA missions. For this mission ESA provides a spacecraft-composite, made up of an "Entry Descent & Landing Demonstrator Module (EDM)" and a Mars Orbiter Module (OM), NASA provides the Launch Vehicle and the scientific in-struments located on the Orbiter for Mars atmosphere characterisation. A second mission with it launch foreseen in 2018 is lead by NASA, who provides spacecraft and launcher, the EDL system, and a rover. ESA contributes the ExoMars Rover Module (RM) to provide surface mobility. It includes a drill system allowing drilling down to 2 meter, collecting samples and to investigate them for signs of past and present life with exobiological experiments, and to investigate the Mars water/geochemical environment, In this scenario Thales Alenia Space Italia as ESA Prime industrial contractor is in charge of the design, manufacturing, integration and verification of the ESA ExoMars modules, i.e.: the Spacecraft Composite (OM + EDM) for the 2016 mission, the RM for the 2018 mission and the Rover Operations Control Centre, which will be located at Altec-Turin (Italy). The verification process of the above products is quite complex and will include some pecu-liarities with limited or no heritage in Europe. Furthermore the verification approach has to be optimised to allow full verification despite significant schedule and budget constraints. The paper presents the verification philosophy tailored for the ExoMars mission in line with the above considerations, starting from the model philosophy, showing the verification activities flow and the sharing of tests
Feller, David Peterson, Kirk A.; Davidson, Ernest R.
2014-09-14
A systematic sequence of configuration interaction and coupled cluster calculations were used to describe selected low-lying singlet and triplet vertically excited states of ethylene with the goal of approaching the all electron, full configuration interaction/complete basis set limit. Included among these is the notoriously difficult, mixed valence/Rydberg {sup 1}B{sub 1u} V state. Techniques included complete active space and iterative natural orbital configuration interaction with large reference spaces which led to variational spaces of 1.8 × 10{sup 9} parameters. Care was taken to avoid unintentionally biasing the results due to the widely recognized sensitivity of the V state to the details of the calculation. The lowest vertical and adiabatic ionization potentials to the {sup 2}B{sub 3u} and {sup 2}B{sub 3} states were also determined. In addition, the heat of formation of twisted ethylene {sup 3}A{sub 1} was obtained from large basis set coupled cluster theory calculations including corrections for core/valence, scalar relativistic and higher order correlation recovery.
Approaches to Teaching Foreign Languages.
ERIC Educational Resources Information Center
Hesse, M. G., Ed.
Works by European and American educators from the Renaissance to the twentieth century are presented. A historical re-evaluation of foreign-language teaching combined with the scientific approach of modern linguistics can provide valuable insights for current teaching and learning approaches. Selections are presented from the writings of the…
Cognitive Approaches to Automated Instruction.
ERIC Educational Resources Information Center
Regian, J. Wesley, Ed.; Shute, Valerie J., Ed.
This book contains a snapshot of state-of-the-art research on the design of automated instructional systems. Selected cognitive psychologists were asked to describe their approach to instruction and cognitive diagnosis, the theoretical basis of the approach, its utility and applicability, and the knowledge engineering or task analysis methods…
Systems Approach to Environmental Pollution.
ERIC Educational Resources Information Center
Chacko, George K., Ed.
The objective of a two-day Symposium on Systems Approach to Environmental Pollution of the Operations Research Society of America at the 137th Annual Meeting of the American Association for the Advancement of Science, December 27-28, 1970 in Chicago, Illinois, was not to raise the litany of a systems approach as the answer to all environmental…
A Systems Approach to Teaching.
ERIC Educational Resources Information Center
Kelly, Robert E.
The systematic approach to teaching provides a method for the functional organization and development of instruction. This method applies to preparation of materials for classroom use, as well as for print and non-print media. Inputs to the systems approach include well defined objectives, analysis of the intended audience, special criteria…
Alternatives in Education -- 54 Approaches.
ERIC Educational Resources Information Center
Jekel, Jerome R.; Johnson, Robert E.
Fifty-four approaches identify ways by which students can learn, methods for teachers to employ, and approaches to a sequence of studies. A statement of philosophy notes the book's goal of providing a transition from individualized instruction to personalized instruction. The purpose, needs, philosophy and objectives of the open studies program…
An Experimental Approach To… Everything!
ERIC Educational Resources Information Center
Orr, Taylor; Flowers, Jim
2014-01-01
The goal of formal education is student learning. By emphasizing experimentation in the classroom or lab, students learn about the results of a particular inquiry. But more importantly, they learn to refine their approach to learning by creating new knowledge rather than merely remembering what they have been told. An inquiry approach where…
Personnel Selection: The Holistic Approach.
ERIC Educational Resources Information Center
Cooper, John F.; Garmon, John F.
The recruitment, screening, and appointment of faculty and staff are vital steps towards institutional excellence. The holistic approach to hiring reviews every aspect of each candidate's qualifications from various points of view. The approach begins with the formation of a screening/search committee consisting of a representative group of…
Engineering approaches to ecosystem restoration
Hayes, D.F.
1998-07-01
This proceedings CD ROM contains 127 papers on developing and evaluating engineering approaches to wetlands and river restoration. The latest engineering developments are discussed, providing valuable insights to successful approaches for river restoration, wetlands restoration, watershed management, and constructed wetlands for stormwater and wastewater treatment. Potential solutions to a wide variety of ecosystem concerns in urban, suburban, and coastal environments are presented.
Mitochondrial biogenesis: pharmacological approaches.
Valero, Teresa
2014-01-01
Organelle biogenesis is concomitant to organelle inheritance during cell division. It is necessary that organelles double their size and divide to give rise to two identical daughter cells. Mitochondrial biogenesis occurs by growth and division of pre-existing organelles and is temporally coordinated with cell cycle events [1]. However, mitochondrial biogenesis is not only produced in association with cell division. It can be produced in response to an oxidative stimulus, to an increase in the energy requirements of the cells, to exercise training, to electrical stimulation, to hormones, during development, in certain mitochondrial diseases, etc. [2]. Mitochondrial biogenesis is therefore defined as the process via which cells increase their individual mitochondrial mass [3]. Recent discoveries have raised attention to mitochondrial biogenesis as a potential target to treat diseases which up to date do not have an efficient cure. Mitochondria, as the major ROS producer and the major antioxidant producer exert a crucial role within the cell mediating processes such as apoptosis, detoxification, Ca2+ buffering, etc. This pivotal role makes mitochondria a potential target to treat a great variety of diseases. Mitochondrial biogenesis can be pharmacologically manipulated. This issue tries to cover a number of approaches to treat several diseases through triggering mitochondrial biogenesis. It contains recent discoveries in this novel field, focusing on advanced mitochondrial therapies to chronic and degenerative diseases, mitochondrial diseases, lifespan extension, mitohormesis, intracellular signaling, new pharmacological targets and natural therapies. It contributes to the field by covering and gathering the scarcely reported pharmacological approaches in the novel and promising field of mitochondrial biogenesis. There are several diseases that have a mitochondrial origin such as chronic progressive external ophthalmoplegia (CPEO) and the Kearns- Sayre syndrome (KSS
Surgical approaches to the elbow.
Cheung, Emilie V; Steinmann, Scott P
2009-05-01
Surgical exposures for complex injuries about the elbow are technically demanding because of the high density of neurologic, vascular, and ligamentous elements around the elbow. The posterior approaches (ie, olecranon osteotomy, triceps-reflecting, triceps-splitting, triceps-reflecting anconeus pedicle flap, paratricipital) include techniques used to navigate the area around the triceps tendon and anconeus muscle. These approaches may be extended to gain access to the entire joint. The ulnar nerve, the anterior and posterior capsules, and the coronoid process are addressed by means of a medial approach. Lateral approaches are useful in addressing pathology at the radial head, capitellum, coronoid process, and anterior and posterior capsules. These approaches may be combined to address complex pathology in the setting of fracture fixation, arthroplasty, and capsular release. PMID:19411644
The biogenic approach to cognition.
Lyon, Pamela
2006-03-01
After half a century of cognitive revolution we remain far from agreement about what cognition is and what cognition does. It was once thought that these questions could wait until the data were in. Today there is a mountain of data, but no way of making sense of it. The time for tackling the fundamental issues has arrived. The biogenic approach to cognition is introduced not as a solution but as a means of approaching the issues. The traditional, and still predominant, methodological stance in cognitive inquiry is what I call the anthropogenic approach: assume human cognition as the paradigm and work 'down' to a more general explanatory concept. The biogenic approach, on the other hand, starts with the facts of biology as the basis for theorizing and works 'up' to the human case by asking psychological questions as if they were biological questions. Biogenic explanations of cognition are currently clustered around two main frameworks for understanding biology: self-organizing complex systems and autopoiesis. The paper describes the frameworks and infers from them ten empirical principles--the biogenic 'family traits'--that constitute constraints on biogenic theorizing. Because the anthropogenic approach to cognition is not constrained empirically to the same degree, I argue that the biogenic approach is superior for approaching a general theory of cognition as a natural phenomenon. PMID:16628463
Innovative approaches to recurrent training
NASA Technical Reports Server (NTRS)
Noon, H.; Murphy, M.
1984-01-01
Innovative approaches to recurrent training for regional airline aircrews are explored. Guidelines for recurrent training programs which include in corporation of cockpit resource management are discussed. B.W.
The Middle Fossa Transpetrous Approach
Nassif, Paul S.; Hankinson, Hal L.; Horn, Karl L.
1997-01-01
Surgical access to lesions of the temporal bone anterior to the internal auditory canal and medial to the petrous carotid artery has concerned surgeons for nearly a century. A variety of approaches have been developed to gain access to this region. We report our experience with the middle fossa transpetrous approach for the treatment of a variety of petroclival and/or prepontine lesions. Tentorial transection and the retrolabyrinthine approach to extend this technique is also discussed. In properly selected cases, the middle fossa transpetrous approach is successful in maintaining hearing, labyrinthine and facial function without compromising surgical exposure. ImagesFigure 1Figure 2Figure 3Figure 4Figure 5Figure 6Figure 7Figure 8Figure 9Figure 10Figure 11 PMID:17171001
Humane Education: A Curriculum Approach.
ERIC Educational Resources Information Center
Pearce, Robert W.
1980-01-01
Describes a curriculum-based approach to humane education and addresses the role of humane education in the school curriculum as well as the relationship's of education to other facets of animal welfare work. (Author/DS)
Anterior Approach Total Hip Replacement
MedlinePlus Videos and Cool Tools
... this view, I mean this is the traditional Smith Meet Jeu De view of the acetabulum,. I ... re using only part of what’s called the “Smith-Peterson approach.” The true Smith- Peterson, you would ...
A Mathematical Approach to Hybridization
ERIC Educational Resources Information Center
Matthews, P. S. C.; Thompson, J. J.
1975-01-01
Presents an approach to hybridization which exploits the similarities between the algebra of wave functions and vectors. This method will account satisfactorily for the number of orbitals formed when applied to hybrids involving the s and p orbitals. (GS)
Cancer and Complementary Health Approaches
... practices of different groups of patients. What the Science Says About the Safety and Side Effects of ... whether or not it’s cancer-related. What the Science Says About the Effectiveness of Complementary Health Approaches ...
Asteroid 433 Eros Approaches Earth
Asteroid 433 Eros made a close approach to Earth the morning of January 31st coming within 0.17 AU (15 million miles) of our planet. In this set of images taken that morning, the bright moving dot ...
Paying for Complementary Health Approaches
... use complementary health approaches, but the type of health insurance they have affects their decisions to use these ... more pronounced among those who did not have health insurance. For those who had health insurance, coverage for ...
Approaches to Teaching Organizational Communication.
ERIC Educational Resources Information Center
Applebaum, Ronald L.
1998-01-01
Discusses fundamental problems in selecting an approach to organizational communications; the purpose of an organizational communication course; the structure and content of organizational communication coursework; and teaching strategies used in the basic course in organizational communication. (RS)
New approaches to immunotoxicity testing.
Archer, D L
1982-01-01
New approaches to immunotoxicity testing are reviewed and discussed. A method of activating T-cells in vivo is presented which circumvents artifacts dur to viability effects encountered with in vitro mitogen assays. The use of adoptive transfer approaches to combine the advantages of in vitro manipulation with in vivo function assays is discussed relative to natural killer cells. The need for an in vitro metabolic activation step coupled to other in vitro immunologic assays is discussed. PMID:7037382
The Mesenteric Approach in Pancreatoduodenectomy.
Nakao, Akimasa
2016-01-01
Isolated pancreatoduodenectomy (PD) is an ideal surgery for pancreatic head cancer. In cancer surgery, 'isolated' means en bloc resection using a non-touch isolation technique. I have been developing isolated PD for pancreatic cancer since 1981. In this operation, the most important and first step is to use a mesenteric approach instead of Kocher's maneuver. The precise surgical techniques of the mesenteric approach are introduced in this paper. PMID:27215213
The information-processing approach.
van der Heijden, A H; Stebbins, S
1990-01-01
The information-processing (IP) approach to perception and cognition arose as a reaction to behaviourism. This reaction mainly concerned the nature of explanation in scientific psychology. The "standard" account of behaviour, phrased in strictly external terms, was replaced by a "realist" account, phrased in terms of internal entities and processes. An analysis of the theoretical language used in IP psychology shows an undisciplined state of affairs. A great number of languages is simultaneously in use; no level of analysis is unambiguously referred to; and basic concepts such as information and processing remain largely undefined. Nevertheless, over the past 25 years the IP approach has developed into a disciplined and sophisticated experimental science. A look at actual practice hints at the basic reason for its success. The approach is not so much concerned with absolute or intrinsic properties of the human information processor, but with what can be called its relative or differential properties. A further analysis of this feature of the IP approach in terms of the formal language of a logical system makes explicit the basis of its success. The IP approach can be regarded as developing an empirical difference calculus on an unspecified class of objects, phrased in terms of a simulated "theory-neutral" observation language, and with operators that are structurally analogous to logical operators. This reinterpretation of what the IP approach is about brings a number of advantages. It strengthens its position as an independent science, clarifies its relation with other approaches within psychology and other sciences within the cognitive science group, and makes it independent of philosophical subtleties. PMID:2281128
Laparoscopic approach in gastrointestinal emergencies
Jimenez Rodriguez, Rosa M; Segura-Sampedro, Juan José; Flores-Cortés, Mercedes; López-Bernal, Francisco; Martín, Cristobalina; Diaz, Verónica Pino; Ciuro, Felipe Pareja; Ruiz, Javier Padillo
2016-01-01
This review focuses on the laparoscopic approach to gastrointestinal emergencies and its more recent indications. Laparoscopic surgery has a specific place in elective procedures, but that does not apply in emergency situations. In specific emergencies, there is a huge range of indications and different techniques to apply, and not all of them are equally settle. We consider that the most controversial points in minimally invasive procedures are indications in emergency situations due to technical difficulties. Some pathologies, such as oesophageal emergencies, obstruction due to colon cancer, abdominal hernias or incarcerated postsurgical hernias, are nearly always resolved by conventional surgery, that is, an open approach due to limited intraabdominal cavity space or due to the vulnerability of the bowel. These technical problems have been solved in many diseases, such as for perforated peptic ulcer or acute appendectomy for which a laparoscopic approach has become a well-known and globally supported procedure. On the other hand, endoscopic procedures have acquired further indications, relegating surgical solutions to a second place; this happens in cholangitis or pancreatic abscess drainage. This endoluminal approach avoids the need for laparoscopic development in these diseases. Nevertheless, new instruments and new technologies could extend the laparoscopic approach to a broader array of potentials procedures. There remains, however, a long way to go. PMID:26973409
Bayesian Approach for Inconsistent Information
Stein, M.; Beer, M.; Kreinovich, V.
2013-01-01
In engineering situations, we usually have a large amount of prior knowledge that needs to be taken into account when processing data. Traditionally, the Bayesian approach is used to process data in the presence of prior knowledge. Sometimes, when we apply the traditional Bayesian techniques to engineering data, we get inconsistencies between the data and prior knowledge. These inconsistencies are usually caused by the fact that in the traditional approach, we assume that we know the exact sample values, that the prior distribution is exactly known, etc. In reality, the data is imprecise due to measurement errors, the prior knowledge is only approximately known, etc. So, a natural way to deal with the seemingly inconsistent information is to take this imprecision into account in the Bayesian approach – e.g., by using fuzzy techniques. In this paper, we describe several possible scenarios for fuzzifying the Bayesian approach. Particular attention is paid to the interaction between the estimated imprecise parameters. In this paper, to implement the corresponding fuzzy versions of the Bayesian formulas, we use straightforward computations of the related expression – which makes our computations reasonably time-consuming. Computations in the traditional (non-fuzzy) Bayesian approach are much faster – because they use algorithmically efficient reformulations of the Bayesian formulas. We expect that similar reformulations of the fuzzy Bayesian formulas will also drastically decrease the computation time and thus, enhance the practical use of the proposed methods. PMID:24089579
Understanding SARS with Wolfram approach.
Li, Da-Wei; Pan, Yu-Xi; Duan, Yun; Hung, Zhen-De; Xu, Ming-Qing; He, Lin
2004-01-01
Stepping acquired immunodeficiency syndrome (AIDS), severe acute respiratory syndrome (SARS) as another type of disease has been threatening mankind since late last year. Many scientists worldwide are making great efforts to study the etiology of this disease with different approaches. 13 species of SARS virus have been sequenced. However, most people still largely rely on the traditional methods with some disadvantages. In this work, we used Wolfram approach to study the relationship among SARS viruses and between SARS viruses and other types of viruses, the effect of variations on the whole genome and the advantages in the analysis of SARS based on this novel approach. As a result, the similarities between SARS viruses and other coronaviruses are not really higher than those between SARS viruses and non-coronaviruses. PMID:14732867
Anomaly Detection Using Behavioral Approaches
NASA Astrophysics Data System (ADS)
Benferhat, Salem; Tabia, Karim
Behavioral approaches, which represent normal/abnormal activities, have been widely used during last years in intrusion detection and computer security. Nevertheless, most works showed that they are ineffective for detecting novel attacks involving new behaviors. In this paper, we first study this recurring problem due on one hand to inadequate handling of anomalous and unusual audit events and on other hand to insufficient decision rules which do not meet behavioral approach objectives. We then propose to enhance the standard decision rules in order to fit behavioral approach requirements and better detect novel attacks. Experimental studies carried out on real and simulated http traffic show that these enhanced decision rules improve detecting most novel attacks without triggering higher false alarm rates.
Surgical approaches of endobronchial neoplasms
Li, Zhigang; Kougioumtzi, Ioanna; Darwiche, Kaid; Tsakiridis, Kosmas; Katsikogiannis, Nikolaos; Stylianaki, Aikaterini; Kesisis, Georgios; Machairiotis, Nikolaos; Zarogoulidis, Konstantinos
2013-01-01
Endobronchial tumors are a rare entity that presents with different pathological findings. The interventional pulmonologist, but also the thoracic surgeon have at their disposal the same techniques for diagnosis, however; the two modalities differentiate in the treatment approach. Diagnosis evaluation should include lymph node evaluation. Minimal invasive techniques under local or general anesthesia are usually preferred by the interventional pulmonologists, whereas in the surgical approach of the thoracic surgeons the general anesthesia is necessary. A more extensive surgical approach either lobotomy or pneumonectomy should be performed in cases with positive intrapulmonary lymph nodes. Carinal reconstruction should be performed skillfully to get a negative proximal margin whenever needed. In the current manuscript we will present the methods of patient evaluation and surgical techniques for the management of these lesions. PMID:24102010
A general approach to bosonization
NASA Astrophysics Data System (ADS)
Setlur, Girish S.; Meera, V.
2007-10-01
We summarize recent developments in the field of higher dimensional bosonization made by Setlur and collaborators and propose a general formula for the field operator in terms of currents and densities in one dimension using a new ingredient known as a `singular complex number'. Using this formalism, we compute the Green function of the homogeneous electron gas in one spatial dimension with short-range interaction leading to the Luttinger liquid and also with long-range interactions that lead to a Wigner crystal whose momentum distribution computed recently exhibits essential singularities. We generalize the formalism to finite temperature by combining with the author's hydrodynamic approach. The one-particle Green function of this system with essential singularities cannot be easily computed using the traditional approach to bosonization which involves the introduction of momentum cutoffs, hence the more general approach of the present formalism is proposed as a suitable alternative.
Systems Science Approach to Data
NASA Astrophysics Data System (ADS)
Kadirkamanathan, Visakan
Behaviours of many complex systems of interest cannot be adequately described since the underlying science has not advanced enough to be able to tease out the mathematical relationships. There is a need therefore to use methods and tools that capture the structure in the data that is representative of the systems behaviour. The subject of system identification allows us to deduce mathematical relations that govern the dynamics of systems based on the observed data. In addition, it can also be used to understand the system from basic principles. In this brief talk, the main approaches of systems science to data are reviewed identifying their strengths and limitations. The approaches include computational intelligence methods such as neural networks, genetic algorithms and fuzzy logic, as well as system identification methods in both time and frequency domains. Examples from physical science, neuroscience and social science serve to highlight achievements of the systems science approach to data.
Employee Reactions to Merit Pay: Cognitive Approach and Social Approach
ERIC Educational Resources Information Center
Wang, Yingchun
2010-01-01
The dissertation aims to tackle one of the most pressing questions facing the merit pay system researchers and practitioners: Why do merit pay raises have such a small effect on employees' satisfaction, commitment and job performance? My approach to the study of this question is to develop explanatory frameworks from two perspectives: cognitive…
Perras, S T; Mattern, M
1994-04-01
Total quality improvement (TQI) is a refreshing new approach to leadership that can be applied to a dialysis setting. The team approach to prospective data analysis is used for problem solution and reevaluation. Adapting theory to daily practical application can be successfully done using time, energy, and full senior management commitment. Staff education and involvement are essential to successful program implementation. Evaluation tools are easily adapted to analyze common dialysis problems. The initial time invested in education and data collection can be great but results in a streamlined process. PMID:8080313
Probabilistic approach to EMP assessment
Bevensee, R.M.; Cabayan, H.S.; Deadrick, F.J.; Martin, L.C.; Mensing, R.W.
1980-09-01
The development of nuclear EMP hardness requirements must account for uncertainties in the environment, in interaction and coupling, and in the susceptibility of subsystems and components. Typical uncertainties of the last two kinds are briefly summarized, and an assessment methodology is outlined, based on a probabilistic approach that encompasses the basic concepts of reliability. It is suggested that statements of survivability be made compatible with system reliability. Validation of the approach taken for simple antenna/circuit systems is performed with experiments and calculations that involve a Transient Electromagnetic Range, numerical antenna modeling, separate device failure data, and a failure analysis computer program.
Holistic approach to chronic constipation.
Pescatori, Mario
2006-01-01
By "holistic approach" (greek "olos" = "all") we mean a clinical approach which is not only confined to the diseased segment of the body, say the inert large bowel or the spastic pelvic floor in case of constipation, but takes under consideration the whole "mind and body complex", which is a unique indivisible entity. According to a prospective study carried out in our Unit and under press in Colorectal Disease, 66% of the patients with obstructed defecation suffer either from anxiety or depression, thus showing the major role played by an altered psyche in the etiology of their constipation. PMID:17139889
Systems biology approach to bioremediation
Chakraborty, Romy; Wu, Cindy H.; Hazen, Terry C.
2012-06-01
Bioremediation has historically been approached as a ‘black box’ in terms of our fundamental understanding. Thus it succeeds and fails, seldom without a complete understanding of why. Systems biology is an integrated research approach to study complex biological systems, by investigating interactions and networks at the molecular, cellular, community, and ecosystem level. The knowledge of these interactions within individual components is fundamental to understanding the dynamics of the ecosystem under investigation. Finally, understanding and modeling functional microbial community structure and stress responses in environments at all levels have tremendous implications for our fundamental understanding of hydrobiogeochemical processes and the potential for making bioremediation breakthroughs and illuminating the ‘black box’.
Synergistic approach to patient dialysate
Dragotoiu, A; Checheriţă, AI; Ciocâlteu, A; Rizeanu, S
2015-01-01
The stress a patient is subjected to during dialysis treatment can be reduced by using a synergetic approach by the medical team. The integration into therapy of the positive psychical resources such as: active positive coping mechanisms, individual or family mental resilience, improvement of the image and self-esteem, better tolerance to frustration can represent an important part in the improvement of the patient’s quality of life, determination of a positive approach of the situations both for him and close friends and relatives. PMID:26361514
Support for Quitting: Choose Your Approach
... Choose your approach Self-help strategies for quiting Social support Professional help Tools Calculators Cocktail content calculator Drink ... your approach Self-help strategies for quitting drinking Social support to stop drinking Professional help Choose your approach ...
NASA Astrophysics Data System (ADS)
Dundas, Daniel
2012-05-01
A mixed quantum-classical approach is introduced which allows the dynamical response of molecules driven far from equilibrium to be modeled. This method is applied to the interaction of molecules with intense, short-duration laser pulses. The electronic response of the molecule is described using time-dependent density functional theory (TDDFT) and the resulting Kohn-Sham equations are solved numerically using finite difference techniques in conjunction with local and global adaptations of an underlying grid in curvilinear coordinates. Using this approach, simulations can be carried out for a wide range of molecules and both all-electron and pseudopotential calculations are possible. The approach is applied to the study of high harmonic generation in N2 and benzene using linearly polarized laser pulses and, to the best of our knowledge, the results for benzene represent the first TDDFT calculations of high harmonic generation in benzene using linearly polarized laser pulses. For N2 an enhancement of the cut-off harmonics is observed whenever the laser polarization is aligned perpendicular to the molecular axis. This enhancement is attributed to the symmetry properties of the Kohn-Sham orbital that responds predominantly to the pulse. In benzene we predict that a suppression in the cut-off harmonics occurs whenever the laser polarization is aligned parallel to the molecular plane. We attribute this suppression to the symmetry-induced response of the highest-occupied molecular orbital.
Approaching Bose-Einstein Condensation
ERIC Educational Resources Information Center
Ferrari, Loris
2011-01-01
Bose-Einstein condensation (BEC) is discussed at the level of an advanced course of statistical thermodynamics, clarifying some formal and physical aspects that are usually not covered by the standard pedagogical literature. The non-conventional approach adopted starts by showing that the continuum limit, in certain cases, cancels out the crucial…
Building America Systems Engineering Approach
2011-12-15
The Building America Research Teams use a systems engineering approach to achieve higher quality and energy savings in homes. Using these techniques, the energy consumption of new houses can be reduced by 40% or more with little or no impact on the cost of ownership.
Novel Approaches to Surfactant Administration
Gupta, Samir; Donn, Steven M.
2012-01-01
Surfactant replacement therapy has been the mainstay of treatment for preterm infants with respiratory distress syndrome for more than twenty years. For the most part, surfactant is administered intratracheally, followed by mechanical ventilation. In recent years, the growing interest in noninvasive ventilation has led to novel approaches of administration. This paper will review these techniques and the associated clinical evidence. PMID:23243504
Thoracoscopy: a collaborative surgical approach.
Brand, A F
1995-07-01
Perioperative nurses, surgeons, anesthesiologists, certified registered nurse anesthetists, and pharmacists are meeting the challenge of decreasing thoracic surgical patients' length of hospital stay with thoracoscopy. This innovative alternative to traditional thoracotomy procedures has been achieved through an attentive team approach using the fundamental perioperative skills of assessment, positioning, safety, and sharing of knowledge. PMID:7647761
Clinical Approach to Teacher Evaluation.
ERIC Educational Resources Information Center
Tipton, William
This manual, prepared for the state of Washington, provides tools and strategies aimed at assisting building administrators in clinical approaches to teacher evaluation. The first section provides preliminary thoughts on the evaluation process and discusses the two major problems: acceptance and time. The second section discusses the sources and…
Multimethod Approaches in Educational Research
ERIC Educational Resources Information Center
Elliott, Julian
2004-01-01
Noting the attractions of self-report questionnaires and surveys to those engaged in educational research, this article discusses some of the problems that can arise from their injudicious use. It is argued that the potentially misleading nature of findings from such approaches is particularly highlighted when mixed methodologies are employed.…
The Labelling Approach to Deviance.
ERIC Educational Resources Information Center
Rains, Prudence M.; Kitsuse, John L.; Duster, Troy; Freidson, Eliot
2003-01-01
This reprint of one chapter from the 1975 text, "Issues in the Classification of Children" by Nicholas Hobbs and others, addresses the theoretical, methodological, and empirical issues involved in the "labeling" approach to the sociology of deviance. It examines the social process of classification, the use of classification in social agencies,…
Budgeting Approaches in Community Colleges
ERIC Educational Resources Information Center
Palmer, James C.
2014-01-01
Several budgeting approaches have been initiated as alternatives to the traditional, incremental process. These include formula budgeting; zero-base budgeting; planning, programming, and budgeting systems; and responsibility center budgeting. Each is premised on assumptions about how organizations might best make resource allocation decisions.…
Early Writing: A Developmental Approach.
ERIC Educational Resources Information Center
Goetz, Elizabeth; And Others
This document consists of four papers on the acquisition of writing skills by young children. The first paper provides a historical and developmental perspective on early writing. Children's development of manual dexterity is briefly overviewed and aspects of the educational approaches of Pestalozzi, Montessori, Chomsky, Rogers and Ashton-Warner…
A Different Approach Pays Off.
ERIC Educational Resources Information Center
Sisk, Dorothy
1993-01-01
Project Step-Up (Systematic Training of Educational Programs for Underserved Pupils) locates children from minority, economically disadvantaged populations with high potential in Texas, Arkansas, Florida, and Arizona and then uses a teaching approach that emphasizes critical thinking, vocabulary building, self-esteem strengthening, problem…
Animal timing: a synthetic approach.
de Carvalho, Marilia Pinheiro; Machado, Armando; Vasconcelos, Marco
2016-07-01
Inspired by Spence's seminal work on transposition, we propose a synthetic approach to understanding the temporal control of operant behavior. The approach takes as primitives the temporal generalization gradients obtained in prototypical concurrent and retrospective timing tasks and then combines them to synthetize more complex temporal performances. The approach is instantiated by the learning-to-time (LeT) model. The article is divided into three parts. In the first part, we review the basic findings concerning the generalization gradients observed in fixed-interval schedules, the peak procedure, and the temporal generalization procedure and then describe how LeT explains them. In the second part, we use LeT to derive by gradient combination the typical performances observed in mixed fixed-interval schedules, the free-operant psychophysical procedure, the temporal bisection task, and the double temporal bisection task. We also show how the model plays the role of a useful null hypothesis to examine whether temporal control in the bisection task is relative or absolute. In the third part, we identify a set of issues that must be solved to advance our understanding of temporal control, including the shape of the generalization gradients outside the range of trained stimulus durations, the nature of temporal memories, the influence of context on temporal learning, whether temporal control can be inhibitory, and whether temporal control is also relational. These issues attest to the heuristic value of a Spencean approach to temporal control. PMID:27000781
[Mixed approaches in nursing science].
Dupin, Cécile-Marie
2015-06-01
Mixed methods research uses methodologies from quantitative and qualitative approaches in a single project. Thanks to the integration of the results of the studies, complex phenomena can be explored. The designs are based on specific criteria of rigour. Strategies exist for the design of this type of research. PMID:26146330
Map Projections: Approaches and Themes
ERIC Educational Resources Information Center
Steward, H. J.
1970-01-01
Map projections take on new meaning with location systems needed for satellites, other planets and space. A classroom approach deals first with the relationship between the earth and the globe, then with transformations to flat maps. Problems of preserving geometric qualities: distance, angles, directions are dealt with in some detail as are…
General Education: An Interdisciplinary Approach.
ERIC Educational Resources Information Center
Scott, Charles V.; Moore, Kenneth D.
The University of Science and Arts of Oklahoma, an experimental college, has developed an innovative general education program. Teaching approaches and organizational structures of the program have been changed to accommodate the new curriculum. The general education core, called the Interdisciplinary Studies Sequence (IDS), includes courses in…
A SYSTEM APPROACH FOR EDUCATION.
ERIC Educational Resources Information Center
STEWART, DONALD
TECHNIQUES IN EDUCATION MUST BE DEVELOPED WHICH ARE IN KEEPING WITH TECHNOLOGICAL ADVANCE. A DOCTRINE OF "CONCURRENCY" IS NECESSARY SO THAT EDUCATION WILL COINCIDE WITH NEW DEVELOPMENTS IN SOCIETY. A SYSTEM APPROACH IN EDUCATION CAN DO THIS BY PROVIDING A CONCEPTUAL FRAMEWORK FOR PLANNING, ORDERLY CONSIDERATION OF FUNCTIONS AND RESOURCES, AND A…
LANGUAGE TEACHING, A SCIENTIFIC APPROACH.
ERIC Educational Resources Information Center
LADO, ROBERT
DESIGNED TO UPDATE THE CONTEMPORARY LANGUAGE TEACHER'S KNOWLEDGE OF THE INNOVATIONS IN HIS FIELD, THIS BOOK INTRODUCES SOME OF THE ESSENTIAL MAJOR AREAS OF WHICH HE SHOULD HAVE AN UNDERSTANDING TO APPROACH HIS WORK SCIENTIFICALLY. PART ONE, DEALING IN GENERAL TERMS WITH LANGUAGE AND LANGUAGE LEARNING, SETS THE TONE OF THE BOOK WITH DISCUSSIONS OF…
Comparative Psychology: An Epigenetic Approach.
ERIC Educational Resources Information Center
Greenberg, Gary
1987-01-01
A comparative psychology course oriented around the themes of phylogeny and ontogeny is described. The course emphasizes the evolution and development of behavioral processes and includes a discussion of the concept of integrative levels and Schneirla's approach/withdrawal theory. The course evaluates genetic determinism and stresses the principle…
Kibbutz Education: An Historical Approach.
ERIC Educational Resources Information Center
Near, Henry
1982-01-01
An historical approach to Israeli education in the kibbutz focuses on communal educational practices stemming from the ideological influences of the kibbutz youth movement. Work is an essential part of the kibbutz educational process and is integrated with the total life of the kibbutz. (JN)
Toxicological approaches to complex mixtures.
Mauderly, J L
1993-01-01
This paper reviews the role of toxicological studies in understanding the health effects of environmental exposures to mixtures. The approach taken is to review mixtures that have received the greatest emphasis from toxicology; major mixtures research programs; the toxicologist's view of mixtures and approaches to their study; and the complementary roles of toxicological, clinical, and epidemiological studies. Studies of tobacco smoke, engine exhaust, combustion products, and air pollutants comprise most of the past research on mixtures. Because of their great experimental control over subjects, exposures, and endpoints, toxicologists tend to consider a wider range of toxic interactions among mixture components and sequential exposures than is practical for human studies. The three fundamental experimental approaches used by toxicologists are integrative (studying the mixture as a whole), dissective (dissecting a mixture to determine causative constituents), and synthetic (studying interactions between agents in simple combinations). Toxicology provides information on potential hazards, mechanisms by which mixture constituents interact to cause effects, and exposure dose-effect relationships; but extrapolation from laboratory data to quantitative human health risks is problematic. Toxicological, clinical, and epidemiological approaches are complementary but are seldom coordinated. Fostering synergistic interactions among the disciplines in studying the risks from mixtures could be advantageous. PMID:7515806
Partnership in Sector Wide Approaches
ERIC Educational Resources Information Center
Tolley, Hilary
2011-01-01
Within the context of bilateral support to the education sector in Tonga and the Solomon Islands, this paper will explore how the discourse of "partnership" has been interpreted and activated within the Sector wide approach (SWAp). In concentrating particularly on the relationship between the respective Ministries of Education and New Zealand's…
Technical Training: A Systematic Approach.
ERIC Educational Resources Information Center
Gammuto, John J.
1980-01-01
To employ scarce personnel and money to best advantage, company management must diagnose critical training needs and assign them priorities. A systems approach is recommended, which gives focus to training design while accommodating most organization training goals. Included are suggestions for system design, facility management, and cost…
The Power Approach to Writing.
ERIC Educational Resources Information Center
Witt, Elaine B.
This course of study presents a competency-based approach to teaching effective writing. It is intended to give the adult educator a tool that can be used for any level of student at any point in writing instruction. The first section contains 48 competencies that address 5 domains of writing--planning, organizing, writing, evaluating, and…
New Approaches to Comparative Education.
ERIC Educational Resources Information Center
Altbach, Philip G., Ed.; Kelly, Gail P., Ed.
Perspectives on research in comparative education are presented in 17 articles originally published in the "Comparative Education Review." The objective is to present an array of new viewpoints, orientations, and approaches. Titles and authors are: "Introduction: Perspectives on Comparative Education" (Philip G. Altbach, Gail P. Kelly); "Critical…
Ethnic Studies: Issues and Approaches.
ERIC Educational Resources Information Center
Yang, Philip Q.
This book offers a comprehensive definition of the field of ethnic studies, covering both major issues in the field and its theoretical and methodological approaches. It traces the origins and evolution of the discipline in the United States and maps its domain. Some of the current issues addressed include affirmative action, illegal/legal…
Twenty Approaches to Individual Change
ERIC Educational Resources Information Center
Ewing, Dorlesa Barmettler
1977-01-01
The author reviews traditional helping systems of therapy, i.e., psychonalytic, experiential/phenomenological, cognitive, and behavioral, as well as mind-body systems approaches of transcendental meditation, biofeedback, aerobic exercise training, nutrition, and bioenergetics analysis. Therapists are admonished to learn about these various…
Approaches to Academic Growth Assessment
ERIC Educational Resources Information Center
Anderman, Eric M.; Gimbert, Belinda; O'Connell, Ann A.; Riegel, Lisa
2015-01-01
Background: There is much interest in assessing growth in student learning. Assessments of growth have important implications and affect many policy decisions at many levels. Aims: In the present article, we review some of the different approaches to measuring growth and examine the implications of their usage. Sample: Samples used in research on…
Guitar Class: A Multifaceted Approach.
ERIC Educational Resources Information Center
Bartel, Lee R.
1990-01-01
Suggests that the bias linking guitars to popular culture has needlessly limited approaches to teaching guitar. Examines how each of five current programs develops different music skills. Advocates a comprehensive, multifaceted program capable of emphasizing student skills in melody, harmony, perception, creativity, and performance over six years…
Approach to Pediatric Chest Radiograph.
Jana, Manisha; Bhalla, Ashu Seith; Gupta, Arun Kumar
2016-06-01
Chest radiograph remains the first line imaging modality even today, especially in ICU settings. Hence proper interpretation of chest radiographs is crucial, which can be achieved by adopting a systematic approach and proper description and identification of abnormalities. In this review, the authors describe a short and comprehensive way of interpreting the pediatric chest radiograph. PMID:26983619
ENGLISH WRITING, APPROACHES TO COMPOSITION.
ERIC Educational Resources Information Center
Euclid English Demonstration Center, OH.
THIS COLLECTION OF PAPERS BY STAFF MEMBERS OF THE EUCLID ENGLISH DEMONSTRATION CENTER FOCUSES ON APPROACHES TO THE TEACHING OF COMPOSITION IN THE JUNIOR HIGH SCHOOL. THE PAPERS ARE (1) "LITERATURE AND COMPOSITION," BY JAMES F. MCCAMPBELL, (2) "COMPOSING--EPIPHANY AND DETAIL," BY JOSEPH DYESS, (3) "THE LANGUAGE COMPOSITION ACT," BY LESTER E.…
Chemical Calculations; An Audiotutorial Approach.
ERIC Educational Resources Information Center
Lower, Stephen K.
An audiotutorial approach to problem-solving in college chemistry relying upon audio tapes is available. The program is designed to increase the teacher's effectiveness by providing individualized attention to student difficulties related to problem-solving. Problem solutions are recorded on audio tapes (designed for use with Sony TC-160 cassettes…
Overcoming Prejudices: An Invitational Approach.
ERIC Educational Resources Information Center
Reed, Charlotte
1996-01-01
Offers an invitational model for overcoming prejudices. The model, based on the five-step approach of M. Haberman (1994) and the conflict management plan of W. W. Purkey (1992) proposes an effective and sensitive method for dealing with prejudice and discrimination in the schools. (SLD)
A Psychoanalytic Approach to Fieldwork
ERIC Educational Resources Information Center
Ramvi, Ellen
2012-01-01
This article focuses on what both psychoanalysis and anthropology have in common: the emphasis on the researcher's own experience. An ethnographic fieldwork will be used to illustrate how a psychoanalytical approach unfolds the material when studying conditions for learning from experience among teachers in two Norwegian junior high schools, and…
Teacher Training: A Personal Approach.
ERIC Educational Resources Information Center
Henson, Kenneth T.
Indiana State University has developed an experimental program to develop a personal approach to teacher training. The ultimate intention of the program is to produce educators who are personally committed to the development of the young people often collectively labeled "students." Devices used in the program include the use of student names,…
NASA Technical Reports Server (NTRS)
Slater, John W.; Liou, Meng-Sing; Hindman, Richard G.
1994-01-01
An approach is presented for the generation of two-dimensional, structured, dynamic grids. The grid motion may be due to the motion of the boundaries of the computational domain or to the adaptation of the grid to the transient, physical solution. A time-dependent grid is computed through the time integration of the grid speeds which are computed from a system of grid speed equations. The grid speed equations are derived from the time-differentiation of the grid equations so as to ensure that the dynamic grid maintains the desired qualities of the static grid. The grid equations are the Euler-Lagrange equations derived from a variational statement for the grid. The dynamic grid method is demonstrated for a model problem involving boundary motion, an inviscid flow in a converging-diverging nozzle during startup, and a viscous flow over a flat plate with an impinging shock wave. It is shown that the approach is more accurate for transient flows than an approach in which the grid speeds are computed using a finite difference with respect to time of the grid. However, the approach requires significantly more computational effort.
A synthetic approach to abiogenesis.
Attwater, James; Holliger, Philipp
2014-05-01
Synthetic biology seeks to probe fundamental aspects of biological form and function by construction (resynthesis) rather than deconstruction (analysis). Here we discuss how such an approach could be applied to assemble synthetic quasibiological systems able to replicate and evolve, illuminating universal properties of life and the search for its origins. PMID:24781322
Open Universities: A Comparative Approach.
ERIC Educational Resources Information Center
Kaye, Tony; Rumble, Greville
1991-01-01
Attempts to draw comparisons between the different ways that distance education methods have been used for postsecondary education. Emphasizes the differences in scale, curricula, teaching approaches, and resource levels at different institutions in different nations. Explores problems such as lack of discussion, inflexibility, high cost of…
Interdisciplinary Approach to Building Construction.
ERIC Educational Resources Information Center
Armstrong, Harry
The paper discusses the interdisciplinary approach used by the Amity High School House Construction Project to develop a construction cluster in a small high school, to give students on-the-job training, and to teach them the relevancy of academic education. The project's monthly plan of action is briefly described. Suggested activities,…
A Freudian Approach to Education.
ERIC Educational Resources Information Center
Gartner, Sandra L.
This document offers the point of view that Bruno Bettelheim's writings, based on Sigmund Freud's approach to education, suggest the most practical applications for achieving positive results within the classroom. The overall result of a student being taught all through school by the Freudian method would be an extremely positive one. Such a…
Transfer Articulation: A Team Approach.
ERIC Educational Resources Information Center
Weinman, Elaine; Dutka, Julia To
1993-01-01
In response to problems of transfer students from two-year colleges, Montclair State College (New Jersey) has developed an articulation model based on a program-to-program approach. The system specifically addresses issues of course content, program goals, and curricular expectations. It coordinates contributions from all segments of the college…
Teaching Persuasion: A Positive Approach.
ERIC Educational Resources Information Center
Fenton, Mary C.
The synthesis of four instructional models for argumentative writing--the Toulmin, Hiduke, Winder, and Crebbe-Debate approaches--with basic discourse theory produces a practical and positive method of teaching college students to write effective persuasive essays. A battery of questions based on a modified communication triangle--subject…
Negotiations: Try a Pragmatic Approach.
ERIC Educational Resources Information Center
Prenn, Kathryn J.; Coughlin, John T.
1986-01-01
With adequate preparation, effort, and commitment, the school system's collective bargaining process can become an opportunity for management and employee organizations to resolve significant concerns. This paper recommends nine steps for a pragmatic approach to negotiations. (1) Prepare: Preparation includes reviewing the current collective…
Multidisciplinary Approaches in Evolutionary Linguistics
ERIC Educational Resources Information Center
Gong, Tao; Shuai, Lan; Wu, Yicheng
2013-01-01
Studying language evolution has become resurgent in modern scientific research. In this revival field, approaches from a number of disciplines other than linguistics, including (paleo)anthropology and archaeology, animal behaviors, genetics, neuroscience, computer simulation, and psychological experimentation, have been adopted, and a wide scope…
Interdisciplinary Approaches to Science Education.
ERIC Educational Resources Information Center
McGinnis, Jane
This paper addresses the problem of an inadequate science teaching approach at a time when students need to be familiar with, and be able to understand, global problems and personal problems delving into complex, interrelated issues based on the science of a living universe. This report focuses on research about the problems in science education,…
Innovative Approaches to Career Guidance.
ERIC Educational Resources Information Center
Freeman, Andrew R.
A key part of a broad-based approach to career education in Australian schools is vocational/career guidance. Various vocational guidance programs have been developed for specific groups in Australian society, including work experience, caravans, and micrographics technology for the handicapped; pre-employment courses and a family education center…