Community Change and the Farm Sector: Impacts of Rural Development on Agriculture.

ERIC Educational Resources Information Center

Beaulieu, Lionel J.; Molnar, Joseph J.

Findings from current literature form the basis for this examination of five critical elements of change and development within the local community setting which impact on agriculture: population, employment, land, water, and environment. Renewed rural population growth during the 1970's has reversed small farm trends but placed strains on local…

RC-MAPS: Bridging the Comprehension Gap in EAP Reading

ERIC Educational Resources Information Center

Sterzik, Angela Meyer; Fraser, Carol

2012-01-01

In academic environments, reading is assigned not simply to transmit information; students are required to take the information, and based on the task set by the instructor, assess, analyze, and critique it on the basis of personal experiences, prior knowledge, and other readings (Grabe, 2009). Thus text-based comprehension (Kintsch, 1998) alone…

Space Environments Testbed

NASA Technical Reports Server (NTRS)

Leucht, David K.; Koslosky, Marie J.; Kobe, David L.; Wu, Jya-Chang C.; Vavra, David A.

2011-01-01

The Space Environments Testbed (SET) is a flight controller data system for the Common Carrier Assembly. The SET-1 flight software provides the command, telemetry, and experiment control to ground operators for the SET-1 mission. Modes of operation (see dia gram) include: a) Boot Mode that is initiated at application of power to the processor card, and runs memory diagnostics. It may be entered via ground command or autonomously based upon fault detection. b) Maintenance Mode that allows for limited carrier health monitoring, including power telemetry monitoring on a non-interference basis. c) Safe Mode is a predefined, minimum power safehold configuration with power to experiments removed and carrier functionality minimized. It is used to troubleshoot problems that occur during flight. d) Operations Mode is used for normal experiment carrier operations. It may be entered only via ground command from Safe Mode.

Basis sets for the calculation of core-electron binding energies

NASA Astrophysics Data System (ADS)

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

2018-05-01

Core-electron binding energies (CEBEs) computed within a Δ self-consistent field approach require large basis sets to achieve convergence with respect to the basis set limit. It is shown that supplementing a basis set with basis functions from the corresponding basis set for the element with the next highest nuclear charge (Z + 1) provides basis sets that give CEBEs close to the basis set limit. This simple procedure provides relatively small basis sets that are well suited for calculations where the description of a core-ionised state is important, such as time-dependent density functional theory calculations of X-ray emission spectroscopy.

Enhancing Adaptability of U.S. Military Forces. Part A: Main Report

DTIC Science & Technology

2011-01-01

virtual ...Research   and  Engineering,  Rapid  Capability  Fielding  Toolbox  Study,  stated  that   virtual  environment  tools  can...the   “approved”  basis   for   requirements   is   divorced   from   reality ,   and   setting   system  

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

Papajak, Ewa; Truhlar, Donald G.

We present sets of convergent, partially augmented basis set levels corresponding to subsets of the augmented “aug-cc-pV(n+d)Z” basis sets of Dunning and co-workers. We show that for many molecular properties a basis set fully augmented with diffuse functions is computationally expensive and almost always unnecessary. On the other hand, unaugmented cc-pV(n+d)Z basis sets are insufficient for many properties that require diffuse functions. Therefore, we propose using intermediate basis sets. We developed an efficient strategy for partial augmentation, and in this article, we test it and validate it. Sequentially deleting diffuse basis functions from the “aug” basis sets yields the “jul”,more » “jun”, “may”, “apr”, etc. basis sets. Tests of these basis sets for Møller-Plesset second-order perturbation theory (MP2) show the advantages of using these partially augmented basis sets and allow us to recommend which basis sets offer the best accuracy for a given number of basis functions for calculations on large systems. Similar truncations in the diffuse space can be performed for the aug-cc-pVxZ, aug-cc-pCVxZ, etc. basis sets.« less

Estimating the CCSD basis-set limit energy from small basis sets: basis-set extrapolations vs additivity schemes

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

Spackman, Peter R.; Karton, Amir, E-mail: amir.karton@uwa.edu.au

Coupled cluster calculations with all single and double excitations (CCSD) converge exceedingly slowly with the size of the one-particle basis set. We assess the performance of a number of approaches for obtaining CCSD correlation energies close to the complete basis-set limit in conjunction with relatively small DZ and TZ basis sets. These include global and system-dependent extrapolations based on the A + B/L{sup α} two-point extrapolation formula, and the well-known additivity approach that uses an MP2-based basis-set-correction term. We show that the basis set convergence rate can change dramatically between different systems(e.g.it is slower for molecules with polar bonds and/ormore » second-row elements). The system-dependent basis-set extrapolation scheme, in which unique basis-set extrapolation exponents for each system are obtained from lower-cost MP2 calculations, significantly accelerates the basis-set convergence relative to the global extrapolations. Nevertheless, we find that the simple MP2-based basis-set additivity scheme outperforms the extrapolation approaches. For example, the following root-mean-squared deviations are obtained for the 140 basis-set limit CCSD atomization energies in the W4-11 database: 9.1 (global extrapolation), 3.7 (system-dependent extrapolation), and 2.4 (additivity scheme) kJ mol{sup –1}. The CCSD energy in these approximations is obtained from basis sets of up to TZ quality and the latter two approaches require additional MP2 calculations with basis sets of up to QZ quality. We also assess the performance of the basis-set extrapolations and additivity schemes for a set of 20 basis-set limit CCSD atomization energies of larger molecules including amino acids, DNA/RNA bases, aromatic compounds, and platonic hydrocarbon cages. We obtain the following RMSDs for the above methods: 10.2 (global extrapolation), 5.7 (system-dependent extrapolation), and 2.9 (additivity scheme) kJ mol{sup –1}.« less

Estimating the CCSD basis-set limit energy from small basis sets: basis-set extrapolations vs additivity schemes

NASA Astrophysics Data System (ADS)

Spackman, Peter R.; Karton, Amir

2015-05-01

Coupled cluster calculations with all single and double excitations (CCSD) converge exceedingly slowly with the size of the one-particle basis set. We assess the performance of a number of approaches for obtaining CCSD correlation energies close to the complete basis-set limit in conjunction with relatively small DZ and TZ basis sets. These include global and system-dependent extrapolations based on the A + B/Lα two-point extrapolation formula, and the well-known additivity approach that uses an MP2-based basis-set-correction term. We show that the basis set convergence rate can change dramatically between different systems(e.g.it is slower for molecules with polar bonds and/or second-row elements). The system-dependent basis-set extrapolation scheme, in which unique basis-set extrapolation exponents for each system are obtained from lower-cost MP2 calculations, significantly accelerates the basis-set convergence relative to the global extrapolations. Nevertheless, we find that the simple MP2-based basis-set additivity scheme outperforms the extrapolation approaches. For example, the following root-mean-squared deviations are obtained for the 140 basis-set limit CCSD atomization energies in the W4-11 database: 9.1 (global extrapolation), 3.7 (system-dependent extrapolation), and 2.4 (additivity scheme) kJ mol-1. The CCSD energy in these approximations is obtained from basis sets of up to TZ quality and the latter two approaches require additional MP2 calculations with basis sets of up to QZ quality. We also assess the performance of the basis-set extrapolations and additivity schemes for a set of 20 basis-set limit CCSD atomization energies of larger molecules including amino acids, DNA/RNA bases, aromatic compounds, and platonic hydrocarbon cages. We obtain the following RMSDs for the above methods: 10.2 (global extrapolation), 5.7 (system-dependent extrapolation), and 2.9 (additivity scheme) kJ mol-1.

Electronic prescribing in pediatrics: toward safer and more effective medication management.

PubMed

2013-04-01

This policy statement identifies the potential value of electronic prescribing (e-prescribing) systems in improving quality and reducing harm in pediatric health care. On the basis of limited but positive pediatric data and on the basis of federal statutes that provide incentives for the use of e-prescribing systems, the American Academy of Pediatrics recommends the adoption of e-prescribing systems with pediatric functionality. The American Academy of Pediatrics also recommends a set of functions that technology vendors should provide when e-prescribing systems are used in environments in which children receive care.

Relationships between genotype x environment interactions and rank orders for a set of genotypes tested in different environments.

PubMed

Hühn, M; Lotito, S; Piepho, H P

1993-09-01

Multilocation trials in plant breeding lead to cross-classified data sets with rows=genotypes and columns=environments, where the breeder is particularly interested in the rank orders of the genotypes in the different environments. Non-identical rank orders are the result of genotype x environment interactions. Not every interaction, however, causes rank changes among the genotypes (rank-interaction). From a breeder's point of view, interaction is tolerable only as long as it does not affect the rank orders. Therefore, the question arises of under which circumstances does interaction become rank-interaction. This paper contributes to our understanding of this topic. In our study we emphasized the detection of relationships between the similarity of the rank orders (measured by Kendall's coefficient of concordance W) and the functions of the diverse variance components (genotypes, environments, interaction, error). On the basis of extensive data sets on different agricultural crops (faba bean, fodder beet, sugar beet, oats, winter rape) obtained from registration trials (1985-1989) carried out in the Federal Republic of Germany, we obtained the following as main result: W ≅ σ 2 (g) /(σ 2 (g) + σ 2 (v) ) where σ 2 (g) =genotypic variance and σ 2 (v) = σ 2 (ge) + σ 2 (o) /L with σ 2 (ge) =interaction variance, σ 2 (o) =error variance and L=number of replications.

Fostering Self-Efficacy through Time Management in an Online Learning Environment

ERIC Educational Resources Information Center

Terry, Krista P.; Doolittle, Peter E.

2008-01-01

In this study, we investigated the use of a web-based tool designed to influence levels of student self-efficacy by engaging participants in a time management strategy. On a daily basis for 16 days, a total of 64 undergraduate and graduate students engaged in the web-based time management tool in which students set goals regarding how they planned…

Teacher Support in Computer-Supported Lab Work: Bridging the Gap between Lab Experiments and Students' Conceptual Understanding

ERIC Educational Resources Information Center

Furberg, Anniken

2016-01-01

This paper reports on a study of teacher support in a setting where students engaged with computer-supported collaborative learning (CSCL) in science. The empirical basis is an intervention study where secondary school students and their teacher performed a lab experiment in genetics supported by a digital learning environment. The analytical…

Correlation consistent basis sets for the atoms In–Xe

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

Mahler, Andrew; Wilson, Angela K., E-mail: akwilson@unt.edu

In this work, the correlation consistent family of Gaussian basis sets has been expanded to include all-electron basis sets for In–Xe. The methodology for developing these basis sets is described, and several examples of the performance and utility of the new sets have been provided. Dissociation energies and bond lengths for both homonuclear and heteronuclear diatomics demonstrate the systematic convergence behavior with respect to increasing basis set quality expected by the family of correlation consistent basis sets in describing molecular properties. Comparison with recently developed correlation consistent sets designed for use with the Douglas-Kroll Hamiltonian is provided.

Solvation effects on chemical shifts by embedded cluster integral equation theory.

PubMed

Frach, Roland; Kast, Stefan M

2014-12-11

The accurate computational prediction of nuclear magnetic resonance (NMR) parameters like chemical shifts represents a challenge if the species studied is immersed in strongly polarizing environments such as water. Common approaches to treating a solvent in the form of, e.g., the polarizable continuum model (PCM) ignore strong directional interactions such as H-bonds to the solvent which can have substantial impact on magnetic shieldings. We here present a computational methodology that accounts for atomic-level solvent effects on NMR parameters by extending the embedded cluster reference interaction site model (EC-RISM) integral equation theory to the prediction of chemical shifts of N-methylacetamide (NMA) in aqueous solution. We examine the influence of various so-called closure approximations of the underlying three-dimensional RISM theory as well as the impact of basis set size and different treatment of electrostatic solute-solvent interactions. We find considerable and systematic improvement over reference PCM and gas phase calculations. A smaller basis set in combination with a simple point charge model already yields good performance which can be further improved by employing exact electrostatic quantum-mechanical solute-solvent interaction energies. A larger basis set benefits more significantly from exact over point charge electrostatics, which can be related to differences of the solvent's charge distribution.

Study of molecular structure, vibrational, electronic and NMR spectra of oncocalyxone A using DFT and quantum chemical calculations

NASA Astrophysics Data System (ADS)

Joshi, Bhawani Datt; Srivastava, Anubha; Honorato, Sara Braga; Tandon, Poonam; Pessoa, Otília Deusdênia Loiola; Fechine, Pierre Basílio Almeida; Ayala, Alejandro Pedro

2013-09-01

Oncocalyxone A (C17H18O5) is the major secondary metabolite isolated from ethanol extract from the heartwood of Auxemma oncocalyx Taub popularly known as “pau branco”. Oncocalyxone A (Onco A) has many pharmaceutical uses such as: antitumor, analgesic, antioxidant and causative of inhibition of platelet activation. We have performed the optimized geometry, total energy, conformational study, molecular electrostatic potential mapping, frontier orbital energy gap and vibrational frequencies of Onco A employing ab initio Hartree-Fock (HF) and density functional theory (DFT/B3LYP) method with 6-311++G(d, p) basis set. Stability of the molecule arising from hyperconjugative interactions and/or charge delocalization has been analyzed using natural bond orbital (NBO) analysis. UV-vis spectrum of the compound was recorded in DMSO and MeOH solvent. The TD-DFT calculations have been performed to explore the influence of electronic absorption spectra in the gas phase, as well as in solution environment using IEF-PCM and 6-31G basis set. The 13C NMR chemical shifts have been calculated with the B3LYP/6-311++G(d, p) basis set and compared with the experimental values. These methods have been used as tools for structural characterization of Onco A.

Decision theory and information propagation in quantum physics

NASA Astrophysics Data System (ADS)

Forrester, Alan

In recent papers, Zurek [(2005). Probabilities from entanglement, Born's rule p k =| ψ k | 2 from entanglement. Physical Review A, 71, 052105] has objected to the decision-theoretic approach of Deutsch [(1999) Quantum theory of probability and decisions. Proceedings of the Royal Society of London A, 455, 3129-3137] and Wallace [(2003). Everettian rationality: defending Deutsch's approach to probability in the Everett interpretation. Studies in History and Philosophy of Modern Physics, 34, 415-438] to deriving the Born rule for quantum probabilities on the grounds that it courts circularity. Deutsch and Wallace assume that the many worlds theory is true and that decoherence gives rise to a preferred basis. However, decoherence arguments use the reduced density matrix, which relies upon the partial trace and hence upon the Born rule for its validity. Using the Heisenberg picture and quantum Darwinism-the notion that classical information is quantum information that can proliferate in the environment pioneered in Ollivier et al. [(2004). Objective properties from subjective quantum states: Environment as a witness. Physical Review Letters, 93, 220401 and (2005). Environment as a witness: Selective proliferation of information and emergence of objectivity in a quantum universe. Physical Review A, 72, 042113]-I show that measurement interactions between two systems only create correlations between a specific set of commuting observables of system 1 and a specific set of commuting observables of system 2. This argument picks out a unique basis in which information flows in the correlations between those sets of commuting observables. I then derive the Born rule for both pure and mixed states and answer some other criticisms of the decision theoretic approach to quantum probability.

Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory

NASA Astrophysics Data System (ADS)

Witte, Jonathon; Neaton, Jeffrey B.; Head-Gordon, Martin

2016-05-01

With the aim of systematically characterizing the convergence of common families of basis sets such that general recommendations for basis sets can be made, we have tested a wide variety of basis sets against complete-basis binding energies across the S22 set of intermolecular interactions—noncovalent interactions of small and medium-sized molecules consisting of first- and second-row atoms—with three distinct density functional approximations: SPW92, a form of local-density approximation; B3LYP, a global hybrid generalized gradient approximation; and B97M-V, a meta-generalized gradient approximation with nonlocal correlation. We have found that it is remarkably difficult to reach the basis set limit; for the methods and systems examined, the most complete basis is Jensen's pc-4. The Dunning correlation-consistent sequence of basis sets converges slowly relative to the Jensen sequence. The Karlsruhe basis sets are quite cost effective, particularly when a correction for basis set superposition error is applied: counterpoise-corrected def2-SVPD binding energies are better than corresponding energies computed in comparably sized Dunning and Jensen bases, and on par with uncorrected results in basis sets 3-4 times larger. These trends are exhibited regardless of the level of density functional approximation employed. A sense of the magnitude of the intrinsic incompleteness error of each basis set not only provides a foundation for guiding basis set choice in future studies but also facilitates quantitative comparison of existing studies on similar types of systems.

Adolescent Learning in the Zoo: Embedding a Non-Formal Learning Environment to Teach Formal Aspects of Vertebrate Biology

NASA Astrophysics Data System (ADS)

Randler, Christoph; Kummer, Barbara; Wilhelm, Christian

2012-06-01

The aim of this study was to assess the outcome of a zoo visit in terms of learning and retention of knowledge concerning the adaptations and behavior of vertebrate species. Basis of the work was the concept of implementing zoo visits as an out-of-school setting for formal, curriculum based learning. Our theoretical framework centers on the self-determination theory, therefore, we used a group-based, hands-on learning environment. To address this questions, we used a treatment—control design (BACI) with different treatments and a control group. Pre-, post- and retention tests were applied. All treatments led to a substantial increase of learning and retention knowledge compared to the control group. Immediately after the zoo visit, the zoo-guide tour provided the highest scores, while after a delay of 6 weeks, the learner-centered environment combined with a teacher-guided summarizing scored best. We suggest incorporating the zoo as an out-of-school environment into formal school learning, and we propose different methods to improve learning in zoo settings.

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

Witte, Jonathon; Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720; Neaton, Jeffrey B.

With the aim of systematically characterizing the convergence of common families of basis sets such that general recommendations for basis sets can be made, we have tested a wide variety of basis sets against complete-basis binding energies across the S22 set of intermolecular interactions—noncovalent interactions of small and medium-sized molecules consisting of first- and second-row atoms—with three distinct density functional approximations: SPW92, a form of local-density approximation; B3LYP, a global hybrid generalized gradient approximation; and B97M-V, a meta-generalized gradient approximation with nonlocal correlation. We have found that it is remarkably difficult to reach the basis set limit; for the methodsmore » and systems examined, the most complete basis is Jensen’s pc-4. The Dunning correlation-consistent sequence of basis sets converges slowly relative to the Jensen sequence. The Karlsruhe basis sets are quite cost effective, particularly when a correction for basis set superposition error is applied: counterpoise-corrected def2-SVPD binding energies are better than corresponding energies computed in comparably sized Dunning and Jensen bases, and on par with uncorrected results in basis sets 3-4 times larger. These trends are exhibited regardless of the level of density functional approximation employed. A sense of the magnitude of the intrinsic incompleteness error of each basis set not only provides a foundation for guiding basis set choice in future studies but also facilitates quantitative comparison of existing studies on similar types of systems.« less

Accuracy of Lagrange-sinc functions as a basis set for electronic structure calculations of atoms and molecules

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

Choi, Sunghwan; Hong, Kwangwoo; Kim, Jaewook

2015-03-07

We developed a self-consistent field program based on Kohn-Sham density functional theory using Lagrange-sinc functions as a basis set and examined its numerical accuracy for atoms and molecules through comparison with the results of Gaussian basis sets. The result of the Kohn-Sham inversion formula from the Lagrange-sinc basis set manifests that the pseudopotential method is essential for cost-effective calculations. The Lagrange-sinc basis set shows faster convergence of the kinetic and correlation energies of benzene as its size increases than the finite difference method does, though both share the same uniform grid. Using a scaling factor smaller than or equal tomore » 0.226 bohr and pseudopotentials with nonlinear core correction, its accuracy for the atomization energies of the G2-1 set is comparable to all-electron complete basis set limits (mean absolute deviation ≤1 kcal/mol). The same basis set also shows small mean absolute deviations in the ionization energies, electron affinities, and static polarizabilities of atoms in the G2-1 set. In particular, the Lagrange-sinc basis set shows high accuracy with rapid convergence in describing density or orbital changes by an external electric field. Moreover, the Lagrange-sinc basis set can readily improve its accuracy toward a complete basis set limit by simply decreasing the scaling factor regardless of systems.« less

Novel face-detection method under various environments

NASA Astrophysics Data System (ADS)

Jing, Min-Quan; Chen, Ling-Hwei

2009-06-01

We propose a method to detect a face with different poses under various environments. On the basis of skin color information, skin regions are first extracted from an input image. Next, the shoulder part is cut out by using shape information and the head part is then identified as a face candidate. For a face candidate, a set of geometric features is applied to determine if it is a profile face. If not, then a set of eyelike rectangles extracted from the face candidate and the lighting distribution are used to determine if the face candidate is a nonprofile face. Experimental results show that the proposed method is robust under a wide range of lighting conditions, different poses, and races. The detection rate for the HHI face database is 93.68%. For the Champion face database, the detection rate is 95.15%.

Workgroup report: developing environmental health indicators for European children: World Health Organization Working Group.

PubMed

Pond, Kathy; Kim, Rokho; Carroquino, Maria-Jose; Pirard, Philippe; Gore, Fiona; Cucu, Alexandra; Nemer, Leda; MacKay, Morag; Smedje, Greta; Georgellis, Antonis; Dalbokova, Dafina; Krzyzanowski, Michal

2007-09-01

A working group coordinated by the World Health Organization developed a set of indicators to protect children's health from environmental risks and to support current and future European policy needs. On the basis of identified policy needs, the group developed a core set of 29 indicators for implementation plus an extended set of eight additional indicators for future development, focusing on exposure, health effects, and action. As far as possible, the indicators were designed to use existing information and are flexible enough to be developed further to meet the needs of policy makers and changing health priorities. These indicators cover most of the priority topic areas specified in the Children's Environment and Health Action Plan for Europe (CEHAPE) as adopted in the Fourth Ministerial Conference on Health and Environment in 2004, and will be used to monitor the implementation of CEHAPE. This effort can be viewed as an integral part of the Global Initiative on Children's Environmental Health Indicators, launched at the World Summit on Sustainable Development in 2002.

Optimization of selected molecular orbitals in group basis sets.

PubMed

Ferenczy, György G; Adams, William H

2009-04-07

We derive a local basis equation which may be used to determine the orbitals of a group of electrons in a system when the orbitals of that group are represented by a group basis set, i.e., not the basis set one would normally use but a subset suited to a specific electronic group. The group orbitals determined by the local basis equation minimize the energy of a system when a group basis set is used and the orbitals of other groups are frozen. In contrast, under the constraint of a group basis set, the group orbitals satisfying the Huzinaga equation do not minimize the energy. In a test of the local basis equation on HCl, the group basis set included only 12 of the 21 functions in a basis set one might ordinarily use, but the calculated active orbital energies were within 0.001 hartree of the values obtained by solving the Hartree-Fock-Roothaan (HFR) equation using all 21 basis functions. The total energy found was just 0.003 hartree higher than the HFR value. The errors with the group basis set approximation to the Huzinaga equation were larger by over two orders of magnitude. Similar results were obtained for PCl(3) with the group basis approximation. Retaining more basis functions allows an even higher accuracy as shown by the perfect reproduction of the HFR energy of HCl with 16 out of 21 basis functions in the valence basis set. When the core basis set was also truncated then no additional error was introduced in the calculations performed for HCl with various basis sets. The same calculations with fixed core orbitals taken from isolated heavy atoms added a small error of about 10(-4) hartree. This offers a practical way to calculate wave functions with predetermined fixed core and reduced base valence orbitals at reduced computational costs. The local basis equation can also be used to combine the above approximations with the assignment of local basis sets to groups of localized valence molecular orbitals and to derive a priori localized orbitals. An appropriately chosen localization and basis set assignment allowed a reproduction of the energy of n-hexane with an error of 10(-5) hartree, while the energy difference between its two conformers was reproduced with a similar accuracy for several combinations of localizations and basis set assignments. These calculations include localized orbitals extending to 4-5 heavy atoms and thus they require to solve reduced dimension secular equations. The dimensions are not expected to increase with increasing system size and thus the local basis equation may find use in linear scaling electronic structure calculations.

Accurate Methods for Large Molecular Systems (Preprint)

DTIC Science & Technology

2009-01-06

tensor, EFP calculations are basis set dependent. The smallest recommended basis set is 6- 31++G( d , p )52 The dependence of the computational cost of...and second order perturbation theory (MP2) levels with the 6-31G( d , p ) basis set. Additional SFM tests are presented for a small set of alpha...helices using the 6-31++G( d , p ) basis set. The larger 6-311++G(3df,2p) basis set is employed for creating all EFPs used for non- bonded interactions, since

Characterizing Space Environments with Long-Term Space Plasma Archive Resources

NASA Technical Reports Server (NTRS)

Minow, Joseph I.; Miller, J. Scott; Diekmann, Anne M.; Parker, Linda N.

2009-01-01

A significant scientific benefit of establishing and maintaining long-term space plasma data archives is the ready access the archives afford to resources required for characterizing spacecraft design environments. Space systems must be capable of operating in the mean environments driven by climatology as well as the extremes that occur during individual space weather events. Long- term time series are necessary to obtain quantitative information on environment variability and extremes that characterize the mean and worst case environments that may be encountered during a mission. In addition, analysis of large data sets are important to scientific studies of flux limiting processes that provide a basis for establishing upper limits to environment specifications used in radiation or charging analyses. We present applications using data from existing archives and highlight their contributions to space environment models developed at Marshall Space Flight Center including the Chandra Radiation Model, ionospheric plasma variability models, and plasma models of the L2 space environment.

Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: the case of LiH.

PubMed

Usvyat, Denis; Civalleri, Bartolomeo; Maschio, Lorenzo; Dovesi, Roberto; Pisani, Cesare; Schütz, Martin

2011-06-07

The atomic orbital basis set limit is approached in periodic correlated calculations for solid LiH. The valence correlation energy is evaluated at the level of the local periodic second order Møller-Plesset perturbation theory (MP2), using basis sets of progressively increasing size, and also employing "bond"-centered basis functions in addition to the standard atom-centered ones. Extended basis sets, which contain linear dependencies, are processed only at the MP2 stage via a dual basis set scheme. The local approximation (domain) error has been consistently eliminated by expanding the orbital excitation domains. As a final result, it is demonstrated that the complete basis set limit can be reached for both HF and local MP2 periodic calculations, and a general scheme is outlined for the definition of high-quality atomic-orbital basis sets for solids. © 2011 American Institute of Physics

An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies.

PubMed

Feller, David; Peterson, Kirk A

2013-08-28

The effectiveness of the recently developed, explicitly correlated coupled cluster method CCSD(T)-F12b is examined in terms of its ability to reproduce atomization energies derived from complete basis set extrapolations of standard CCSD(T). Most of the standard method findings were obtained with aug-cc-pV7Z or aug-cc-pV8Z basis sets. For a few homonuclear diatomic molecules it was possible to push the basis set to the aug-cc-pV9Z level. F12b calculations were performed with the cc-pVnZ-F12 (n = D, T, Q) basis set sequence and were also extrapolated to the basis set limit using a Schwenke-style, parameterized formula. A systematic bias was observed in the F12b method with the (VTZ-F12/VQZ-F12) basis set combination. This bias resulted in the underestimation of reference values associated with small molecules (valence correlation energies <0.5 E(h)) and an even larger overestimation of atomization energies for bigger systems. Consequently, caution should be exercised in the use of F12b for high accuracy studies. Root mean square and mean absolute deviation error metrics for this basis set combination were comparable to complete basis set values obtained with standard CCSD(T) and the aug-cc-pVDZ through aug-cc-pVQZ basis set sequence. However, the mean signed deviation was an order of magnitude larger. Problems partially due to basis set superposition error were identified with second row compounds which resulted in a weak performance for the smaller VDZ-F12/VTZ-F12 combination of basis sets.

Adolescent Learning in the Zoo: Embedding a Non-Formal Learning Environment to Teach Formal Aspects of Vertebrate Biology

ERIC Educational Resources Information Center

Randler, Christoph; Kummer, Barbara; Wilhelm, Christian

2012-01-01

The aim of this study was to assess the outcome of a zoo visit in terms of learning and retention of knowledge concerning the adaptations and behavior of vertebrate species. Basis of the work was the concept of implementing zoo visits as an out-of-school setting for formal, curriculum based learning. Our theoretical framework centers on the…

Optimized auxiliary basis sets for density fitted post-Hartree-Fock calculations of lanthanide containing molecules

NASA Astrophysics Data System (ADS)

Chmela, Jiří; Harding, Michael E.

2018-06-01

Optimised auxiliary basis sets for lanthanide atoms (Ce to Lu) for four basis sets of the Karlsruhe error-balanced segmented contracted def2 - series (SVP, TZVP, TZVPP and QZVPP) are reported. These auxiliary basis sets enable the use of the resolution-of-the-identity (RI) approximation in post Hartree-Fock methods - as for example, second-order perturbation theory (MP2) and coupled cluster (CC) theory. The auxiliary basis sets are tested on an enlarged set of about a hundred molecules where the test criterion is the size of the RI error in MP2 calculations. Our tests also show that the same auxiliary basis sets can be used together with different effective core potentials. With these auxiliary basis set calculations of MP2 and CC quality can now be performed efficiently on medium-sized molecules containing lanthanides.

Accelerating wavefunction in density-functional-theory embedding by truncating the active basis set

NASA Astrophysics Data System (ADS)

Bennie, Simon J.; Stella, Martina; Miller, Thomas F.; Manby, Frederick R.

2015-07-01

Methods where an accurate wavefunction is embedded in a density-functional description of the surrounding environment have recently been simplified through the use of a projection operator to ensure orthogonality of orbital subspaces. Projector embedding already offers significant performance gains over conventional post-Hartree-Fock methods by reducing the number of correlated occupied orbitals. However, in our first applications of the method, we used the atomic-orbital basis for the full system, even for the correlated wavefunction calculation in a small, active subsystem. Here, we further develop our method for truncating the atomic-orbital basis to include only functions within or close to the active subsystem. The number of atomic orbitals in a calculation on a fixed active subsystem becomes asymptotically independent of the size of the environment, producing the required O ( N 0 ) scaling of cost of the calculation in the active subsystem, and accuracy is controlled by a single parameter. The applicability of this approach is demonstrated for the embedded many-body expansion of binding energies of water hexamers and calculation of reaction barriers of SN2 substitution of fluorine by chlorine in α-fluoroalkanes.

Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions.

PubMed

Boström, Jonas; Aquilante, Francesco; Pedersen, Thomas Bondo; Lindh, Roland

2009-06-09

The accuracy of auxiliary basis sets derived by Cholesky decompositions of the electron repulsion integrals is assessed in a series of benchmarks on total ground state energies and dipole moments of a large test set of molecules. The test set includes molecules composed of atoms from the first three rows of the periodic table as well as transition metals. The accuracy of the auxiliary basis sets are tested for the 6-31G**, correlation consistent, and atomic natural orbital basis sets at the Hartree-Fock, density functional theory, and second-order Møller-Plesset levels of theory. By decreasing the decomposition threshold, a hierarchy of auxiliary basis sets is obtained with accuracies ranging from that of standard auxiliary basis sets to that of conventional integral treatments.

Satellite-based detection of global urban heat-island temperature influence

USGS Publications Warehouse

Gallo, K.P.; Adegoke, Jimmy O.; Owen, T.W.; Elvidge, C.D.

2002-01-01

This study utilizes a satellite-based methodology to assess the urban heat-island influence during warm season months for over 4400 stations included in the Global Historical Climatology Network of climate stations. The methodology includes local and regional satellite retrievals of an indicator of the presence green photosynthetically active vegetation at and around the stations. The difference in local and regional samples of the normalized difference vegetation index (NDVI) is used to estimate differences in mean air temperature. Stations classified as urban averaged 0.90??C (N. Hemisphere) and 0.92??C (S. Hemisphere) warmer than the surrounding environment on the basis of the NDVI-derived temperature estimates. Additionally, stations classified as rural averaged 0.19??C (N. Hemisphere) and 0.16??C (S. Hemisphere) warmer than the surrounding environment. The NDVI-derived temperature estimates were found to be in reasonable agreement with temperature differences observed between climate stations. The results suggest that satellite-derived data sets can be used to estimate the urban heat-island temperature influence on a global basis and that a more detailed analysis of rural stations and their surrounding environment may be necessary to assure that temperature trends derived from assumed rural environments are not influenced by changes in land use/land cover. Copyright 2002 by the American Geophysical Union.

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

Rossi, Tuomas P., E-mail: tuomas.rossi@alumni.aalto.fi; Sakko, Arto; Puska, Martti J.

We present an approach for generating local numerical basis sets of improving accuracy for first-principles nanoplasmonics simulations within time-dependent density functional theory. The method is demonstrated for copper, silver, and gold nanoparticles that are of experimental interest but computationally demanding due to the semi-core d-electrons that affect their plasmonic response. The basis sets are constructed by augmenting numerical atomic orbital basis sets by truncated Gaussian-type orbitals generated by the completeness-optimization scheme, which is applied to the photoabsorption spectra of homoatomic metal atom dimers. We obtain basis sets of improving accuracy up to the complete basis set limit and demonstrate thatmore » the performance of the basis sets transfers to simulations of larger nanoparticles and nanoalloys as well as to calculations with various exchange-correlation functionals. This work promotes the use of the local basis set approach of controllable accuracy in first-principles nanoplasmonics simulations and beyond.« less

51V solid-state NMR and density functional theory studies of vanadium environments in V(V)O2 dipicolinic acid complexes

NASA Astrophysics Data System (ADS)

Bolte, Stephanie E.; Ooms, Kristopher J.; Polenova, Tatyana; Baruah, Bharat; Crans, Debbie C.; Smee, Jason J.

2008-02-01

V51 solid-state NMR and density functional theory (DFT) investigations are reported for a series of pentacoordinate dioxovanadium(V)-dipicolinate [V(V )O2-dipicolinate] and heptacoordinate aquahydroxylamidooxovanadium(V)-dipicolinate [V(V)O-dipicolinate] complexes. These compounds are of interest because of their potency as phosphatase inhibitors as well as their insulin enhancing properties and potential for the treatment of diabetes. Experimental solid-state NMR results show that the electric field gradient tensors in the V(V )O2-dipicolinate derivatives are affected significantly by substitution on the dipicolinate ring and range from 5.8to8.3MHz. The chemical shift anisotropies show less dramatic variations with respect to the ligand changes and range between -550 and -600ppm. To gain insights on the origins of the NMR parameters, DFT calculations were conducted for an extensive series of the V(V )O2- and V(V)O-dipicolinate complexes. To assess the level of theory required for the accurate calculation of the V51 NMR parameters, different functionals, basis sets, and structural models were explored in the DFT study. It is shown that the original x-ray crystallographic geometries, including all counterions and solvation water molecules within 5Å of the vanadium, lead to the most accurate results. The choice of the functional and the basis set at a high level of theory has a relatively minor impact on the outcome of the chemical shift anisotropy calculations; however, the use of large basis sets is necessary for accurate calculations of the quadrupole coupling constants for several compounds of the V(V )O2 series. These studies demonstrate that even though the vanadium compounds under investigations exhibit distorted trigonal bipyramidal coordination geometry, they have a "perfect" trigonal bipyramidal electronic environment. This observation could potentially explain why vanadate and vanadium(V) adducts are often recognized as potent transition state analogs.

Method, apparatus and system for managing queue operations of a test bench environment

DOEpatents

Ostler, Farrell Lynn

2016-07-19

Techniques and mechanisms for performing dequeue operations for agents of a test bench environment. In an embodiment, a first group of agents are each allocated a respective ripe reservation and a second set of agents are each allocated a respective unripe reservation. Over time, queue management logic allocates respective reservations to agents and variously changes one or more such reservations from unripe to ripe. In another embodiment, an order of servicing agents allocated unripe reservations is based on relative priorities of the unripe reservations with respect to one another. An order of servicing agents allocated ripe reservations is on a first come, first served basis.

UK-5 Van Allen belt radiation exposure: A special study to determine the trapped particle intensities on the UK-5 satellite with spatial mapping of the ambient flux environment

NASA Technical Reports Server (NTRS)

Stassinopoulos, E. G.

1972-01-01

Vehicle encountered electron and proton fluxes were calculated for a set of nominal UK-5 trajectories with new computational methods and new electron environment models. Temporal variations in the electron data were considered and partially accounted for. Field strength calculations were performed with an extrapolated model on the basis of linear secular variation predictions. Tabular maps for selected electron and proton energies were constructed as functions of latitude and longitude for specified altitudes. Orbital flux integration results are presented in graphical and tabular form; they are analyzed, explained, and discussed.

To Exist as a Case Manager Is to Constantly Change; to Be Successful, You Must Constantly Adapt.

PubMed

Tahan, Hussein M

Change is inevitable whether in personal or professional lives. Case management practice is always evolving on the basis of the dynamic nature of the U.S. health care environment. Effective case managers are those who possess an adaptive mind-set, recognize the importance to change to maintain success, and remain relevant. They also demonstrate a sense of accountability and responsibility for own learning, professional development, and acquisition of new skills and knowledge. This editorial discusses the nature of change and adaptation and presents key strategies for case managers to remain relevant and effective in dynamic practice environments.

Human health improvement in Sub-Saharan Africa through integrated management of arthropod transmitted diseases and natural resources.

PubMed

Baumgärtner, J; Bieri, M; Buffoni, G; Gilioli, G; Gopalan, H; Greiling, J; Tikubet, G; Van Schayk, I

2001-01-01

A concept of an ecosystem approach to human health improvement in Sub-Saharan Africa is presented here. Three factors mainly affect the physical condition of the human body: the abiotic environment, vector-transmitted diseases, and natural resources. Our concept relies on ecological principles embedded in a social context and identifies three sets of subsystems for study and management: human disease subsystems, natural resource subsystems, and decision-support subsystems. To control human diseases and to secure food from resource subsystems including livestock or crops, integrated preventive approaches are preferred over exclusively curative and sectorial approaches. Environmental sustainability - the basis for managing matter and water flows - contributes to a healthy human environment and constitutes the basis for social sustainability. For planning and implementation of the human health improvement scheme, participatory decision-support subsystems adapted to the local conditions need to be designed through institutional arrangements. The applicability of this scheme is demonstrated in urban and rural Ethiopia.

Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C

NASA Astrophysics Data System (ADS)

Witte, Jonathon; Neaton, Jeffrey B.; Head-Gordon, Martin

2017-06-01

With the aim of mitigating the basis set error in density functional theory (DFT) calculations employing local basis sets, we herein develop two empirical corrections for basis set superposition error (BSSE) in the def2-SVPD basis, a basis which—when stripped of BSSE—is capable of providing near-complete-basis DFT results for non-covalent interactions. Specifically, we adapt the existing pairwise geometrical counterpoise (gCP) approach to the def2-SVPD basis, and we develop a beyond-pairwise approach, DFT-C, which we parameterize across a small set of intermolecular interactions. Both gCP and DFT-C are evaluated against the traditional Boys-Bernardi counterpoise correction across a set of 3402 non-covalent binding energies and isomerization energies. We find that the DFT-C method represents a significant improvement over gCP, particularly for non-covalently-interacting molecular clusters. Moreover, DFT-C is transferable among density functionals and can be combined with existing functionals—such as B97M-V—to recover large-basis results at a fraction of the cost.

NASA Space Engineering Research Center Symposium on VLSI Design

NASA Technical Reports Server (NTRS)

Maki, Gary K.

1990-01-01

The NASA Space Engineering Research Center (SERC) is proud to offer, at its second symposium on VLSI design, presentations by an outstanding set of individuals from national laboratories and the electronics industry. These featured speakers share insights into next generation advances that will serve as a basis for future VLSI design. Questions of reliability in the space environment along with new directions in CAD and design are addressed by the featured speakers.

PISCES 2 users manual

NASA Technical Reports Server (NTRS)

Pratt, Terrence W.

1987-01-01

PISCES 2 is a programming environment and set of extensions to Fortran 77 for parallel programming. It is intended to provide a basis for writing programs for scientific and engineering applications on parallel computers in a way that is relatively independent of the particular details of the underlying computer architecture. This user's manual provides a complete description of the PISCES 2 system as it is currently implemented on the 20 processor Flexible FLEX/32 at NASA Langley Research Center.

The Impact of Law on Syndromic Disease Surveillance Implementation.

PubMed

Purtle, Jonathan; Field, Robert I; Hipper, Thomas; Nash-Arott, Jillian; Chernak, Esther; Buehler, James W

Legal environments influence how health information technologies are implemented in public health practice settings. Syndromic disease surveillance (SyS) is a relatively new approach to surveillance that depends heavily on health information technologies to achieve rapid awareness of disease trends. Evidence suggests that legal concerns have impeded the optimization of SyS. To (1) understand the legal environments in which SyS is implemented, (2) determine the perceived legal basis for SyS, and (3) identify perceived legal barriers and facilitators to SyS implementation. Multisite case study in which 35 key informant interviews and 5 focus groups were conducted with 75 SyS stakeholders. Interviews and focus groups were audio recorded, transcribed, and analyzed by 3 coders using thematic content analysis. Legal documents were reviewed. Seven jurisdictions (5 states, 1 county, and 1 city) that were purposively selected on the basis of SyS capacity and legal environment. Health department directors, SyS system administrators, legal counsel, and hospital personnel. Federal (eg, HIPAA) and state (eg, notifiable disease reporting) laws that authorize traditional public health surveillance were perceived as providing a legal basis for SyS. Financial incentives for hospitals to satisfy Meaningful Use regulations have eased concerns about the legality of SyS and increased the number of hospitals reporting SyS data. Legal issues were perceived as barriers to BioSense 2.0 (the federal SyS program) participation but were surmountable. Major legal reforms are not needed to promote more widespread use of SyS. The current legal environment is perceived by health department and hospital officials as providing a firm basis for SyS practice. This is a shift from how law was perceived when SyS adoption began and has policy implications because it indicates that major legal reforms are not needed to promote more widespread use of the technology. Beyond SyS, our study suggests that federal monetary incentives can ameliorate legal concerns regarding novel health information technologies.

SU-E-T-422: Fast Analytical Beamlet Optimization for Volumetric Intensity-Modulated Arc Therapy

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

Chan, Kenny S K; Lee, Louis K Y; Xing, L

2015-06-15

Purpose: To implement a fast optimization algorithm on CPU/GPU heterogeneous computing platform and to obtain an optimal fluence for a given target dose distribution from the pre-calculated beamlets in an analytical approach. Methods: The 2D target dose distribution was modeled as an n-dimensional vector and estimated by a linear combination of independent basis vectors. The basis set was composed of the pre-calculated beamlet dose distributions at every 6 degrees of gantry angle and the cost function was set as the magnitude square of the vector difference between the target and the estimated dose distribution. The optimal weighting of the basis,more » which corresponds to the optimal fluence, was obtained analytically by the least square method. Those basis vectors with a positive weighting were selected for entering into the next level of optimization. Totally, 7 levels of optimization were implemented in the study.Ten head-and-neck and ten prostate carcinoma cases were selected for the study and mapped to a round water phantom with a diameter of 20cm. The Matlab computation was performed in a heterogeneous programming environment with Intel i7 CPU and NVIDIA Geforce 840M GPU. Results: In all selected cases, the estimated dose distribution was in a good agreement with the given target dose distribution and their correlation coefficients were found to be in the range of 0.9992 to 0.9997. Their root-mean-square error was monotonically decreasing and converging after 7 cycles of optimization. The computation took only about 10 seconds and the optimal fluence maps at each gantry angle throughout an arc were quickly obtained. Conclusion: An analytical approach is derived for finding the optimal fluence for a given target dose distribution and a fast optimization algorithm implemented on the CPU/GPU heterogeneous computing environment greatly reduces the optimization time.« less

Rapid calculation of accurate atomic charges for proteins via the electronegativity equalization method.

PubMed

Ionescu, Crina-Maria; Geidl, Stanislav; Svobodová Vařeková, Radka; Koča, Jaroslav

2013-10-28

We focused on the parametrization and evaluation of empirical models for fast and accurate calculation of conformationally dependent atomic charges in proteins. The models were based on the electronegativity equalization method (EEM), and the parametrization procedure was tailored to proteins. We used large protein fragments as reference structures and fitted the EEM model parameters using atomic charges computed by three population analyses (Mulliken, Natural, iterative Hirshfeld), at the Hartree-Fock level with two basis sets (6-31G*, 6-31G**) and in two environments (gas phase, implicit solvation). We parametrized and successfully validated 24 EEM models. When tested on insulin and ubiquitin, all models reproduced quantum mechanics level charges well and were consistent with respect to population analysis and basis set. Specifically, the models showed on average a correlation of 0.961, RMSD 0.097 e, and average absolute error per atom 0.072 e. The EEM models can be used with the freely available EEM implementation EEM_SOLVER.

NDARC-NASA Design and Analysis of Rotorcraft Theoretical Basis and Architecture

NASA Technical Reports Server (NTRS)

Johnson, Wayne

2010-01-01

The theoretical basis and architecture of the conceptual design tool NDARC (NASA Design and Analysis of Rotorcraft) are described. The principal tasks of NDARC are to design (or size) a rotorcraft to satisfy specified design conditions and missions, and then analyze the performance of the aircraft for a set of off-design missions and point operating conditions. The aircraft consists of a set of components, including fuselage, rotors, wings, tails, and propulsion. For each component, attributes such as performance, drag, and weight can be calculated. The aircraft attributes are obtained from the sum of the component attributes. NDARC provides a capability to model general rotorcraft configurations, and estimate the performance and attributes of advanced rotor concepts. The software has been implemented with low-fidelity models, typical of the conceptual design environment. Incorporation of higher-fidelity models will be possible, as the architecture of the code accommodates configuration flexibility, a hierarchy of models, and ultimately multidisciplinary design, analysis and optimization.

Quantum Dynamics with Short-Time Trajectories and Minimal Adaptive Basis Sets.

PubMed

Saller, Maximilian A C; Habershon, Scott

2017-07-11

Methods for solving the time-dependent Schrödinger equation via basis set expansion of the wave function can generally be categorized as having either static (time-independent) or dynamic (time-dependent) basis functions. We have recently introduced an alternative simulation approach which represents a middle road between these two extremes, employing dynamic (classical-like) trajectories to create a static basis set of Gaussian wavepackets in regions of phase-space relevant to future propagation of the wave function [J. Chem. Theory Comput., 11, 8 (2015)]. Here, we propose and test a modification of our methodology which aims to reduce the size of basis sets generated in our original scheme. In particular, we employ short-time classical trajectories to continuously generate new basis functions for short-time quantum propagation of the wave function; to avoid the continued growth of the basis set describing the time-dependent wave function, we employ Matching Pursuit to periodically minimize the number of basis functions required to accurately describe the wave function. Overall, this approach generates a basis set which is adapted to evolution of the wave function while also being as small as possible. In applications to challenging benchmark problems, namely a 4-dimensional model of photoexcited pyrazine and three different double-well tunnelling problems, we find that our new scheme enables accurate wave function propagation with basis sets which are around an order-of-magnitude smaller than our original trajectory-guided basis set methodology, highlighting the benefits of adaptive strategies for wave function propagation.

Polarization functions for the modified m6-31G basis sets for atoms Ga through Kr.

PubMed

Mitin, Alexander V

2013-09-05

The 2df polarization functions for the modified m6-31G basis sets of the third-row atoms Ga through Kr (Int J Quantum Chem, 2007, 107, 3028; Int J. Quantum Chem, 2009, 109, 1158) are proposed. The performances of the m6-31G, m6-31G(d,p), and m6-31G(2df,p) basis sets were examined in molecular calculations carried out by the density functional theory (DFT) method with B3LYP hybrid functional, Møller-Plesset perturbation theory of the second order (MP2), quadratic configuration interaction method with single and double substitutions and were compared with those for the known 6-31G basis sets as well as with the other similar 641 and 6-311G basis sets with and without polarization functions. Obtained results have shown that the performances of the m6-31G, m6-31G(d,p), and m6-31G(2df,p) basis sets are better in comparison with the performances of the known 6-31G, 6-31G(d,p) and 6-31G(2df,p) basis sets. These improvements are mainly reached due to better approximations of different electrons belonging to the different atomic shells in the modified basis sets. Applicability of the modified basis sets in thermochemical calculations is also discussed. © 2013 Wiley Periodicals, Inc.

Software engineering

NASA Technical Reports Server (NTRS)

Fridge, Ernest M., III; Hiott, Jim; Golej, Jim; Plumb, Allan

1993-01-01

Today's software systems generally use obsolete technology, are not integrated properly with other software systems, and are difficult and costly to maintain. The discipline of reverse engineering is becoming prominent as organizations try to move their systems up to more modern and maintainable technology in a cost effective manner. The Johnson Space Center (JSC) created a significant set of tools to develop and maintain FORTRAN and C code during development of the space shuttle. This tool set forms the basis for an integrated environment to reengineer existing code into modern software engineering structures which are then easier and less costly to maintain and which allow a fairly straightforward translation into other target languages. The environment will support these structures and practices even in areas where the language definition and compilers do not enforce good software engineering. The knowledge and data captured using the reverse engineering tools is passed to standard forward engineering tools to redesign or perform major upgrades to software systems in a much more cost effective manner than using older technologies. The latest release of the environment was in Feb. 1992.

Exploring Shared Governance for an Academic Nursing Setting.

PubMed

Boswell, Carol; Opton, Laura; Owen, Donna C

2017-04-01

A beneficial work environment influences staff and employee satisfaction and contributes to enhanced organizational execution. This article communicates a literature review of the existing knowledge to describe the potential influence of job satisfaction, empowerment, and work engagement on a faculty and staff academic shared governance model and impact on the improvement of a healthy work environment. References from PubMed (from 1975 to 2014) and ERIC (from 2006 to 2016), along with manuscripts included in the reference lists of the selected articles, served as the basis of the review. Definitions and descriptions of shared governance in academic settings suggested the potential influence on the development of a faculty and staff shared governance model within a school of nursing on job satisfaction, empowerment, and work engagement, resulting in the maintenance of a healthy work environment. This shift is essential for the resilience of nursing academia and the building of novel, more inclusive approaches to innovation that tap into the talent and skill of all organizational members. [J Nurs Educ. 2017;56(4):197-203.]. Copyright 2017, SLACK Incorporated.

Workgroup Report: Developing Environmental Health Indicators for European Children: World Health Organization Working Group

PubMed Central

Pond, Kathy; Kim, Rokho; Carroquino, Maria-Jose; Pirard, Philippe; Gore, Fiona; Cucu, Alexandra; Nemer, Leda; MacKay, Morag; Smedje, Greta; Georgellis, Antonis; Dalbokova, Dafina; Krzyzanowski, Michal

2007-01-01

A working group coordinated by the World Health Organization developed a set of indicators to protect children’s health from environmental risks and to support current and future European policy needs. On the basis of identified policy needs, the group developed a core set of 29 indicators for implementation plus an extended set of eight additional indicators for future development, focusing on exposure, health effects, and action. As far as possible, the indicators were designed to use existing information and are flexible enough to be developed further to meet the needs of policy makers and changing health priorities. These indicators cover most of the priority topic areas specified in the Children’s Environment and Health Action Plan for Europe (CEHAPE) as adopted in the Fourth Ministerial Conference on Health and Environment in 2004, and will be used to monitor the implementation of CEHAPE. This effort can be viewed as an integral part of the Global Initiative on Children’s Environmental Health Indicators, launched at the World Summit on Sustainable Development in 2002. PMID:17805431

Simple and efficient LCAO basis sets for the diffuse states in carbon nanostructures.

PubMed

Papior, Nick R; Calogero, Gaetano; Brandbyge, Mads

2018-06-27

We present a simple way to describe the lowest unoccupied diffuse states in carbon nanostructures in density functional theory calculations using a minimal LCAO (linear combination of atomic orbitals) basis set. By comparing plane wave basis calculations, we show how these states can be captured by adding long-range orbitals to the standard LCAO basis sets for the extreme cases of planar sp 2 (graphene) and curved carbon (C 60 ). In particular, using Bessel functions with a long range as additional basis functions retain a minimal basis size. This provides a smaller and simpler atom-centered basis set compared to the standard pseudo-atomic orbitals (PAOs) with multiple polarization orbitals or by adding non-atom-centered states to the basis.

Simple and efficient LCAO basis sets for the diffuse states in carbon nanostructures

NASA Astrophysics Data System (ADS)

Papior, Nick R.; Calogero, Gaetano; Brandbyge, Mads

2018-06-01

We present a simple way to describe the lowest unoccupied diffuse states in carbon nanostructures in density functional theory calculations using a minimal LCAO (linear combination of atomic orbitals) basis set. By comparing plane wave basis calculations, we show how these states can be captured by adding long-range orbitals to the standard LCAO basis sets for the extreme cases of planar sp 2 (graphene) and curved carbon (C60). In particular, using Bessel functions with a long range as additional basis functions retain a minimal basis size. This provides a smaller and simpler atom-centered basis set compared to the standard pseudo-atomic orbitals (PAOs) with multiple polarization orbitals or by adding non-atom-centered states to the basis.

Theory of quantized systems: formal basis for DEVS/HLA distributed simulation environment

NASA Astrophysics Data System (ADS)

Zeigler, Bernard P.; Lee, J. S.

1998-08-01

In the context of a DARPA ASTT project, we are developing an HLA-compliant distributed simulation environment based on the DEVS formalism. This environment will provide a user- friendly, high-level tool-set for developing interoperable discrete and continuous simulation models. One application is the study of contract-based predictive filtering. This paper presents a new approach to predictive filtering based on a process called 'quantization' to reduce state update transmission. Quantization, which generates state updates only at quantum level crossings, abstracts a sender model into a DEVS representation. This affords an alternative, efficient approach to embedding continuous models within distributed discrete event simulations. Applications of quantization to message traffic reduction are discussed. The theory has been validated by DEVSJAVA simulations of test cases. It will be subject to further test in actual distributed simulations using the DEVS/HLA modeling and simulation environment.

For all the right reasons. Approaching CPOE from a patient safety and care quality perspective is the first critical step toward success.

PubMed

Hagland, Mark

2009-09-01

True CPOE success is about facilitating improved patient safety, care quality, and efficiency in a multidisciplinar environment, and on an ongoing basis. CPOE implementation forces clinician leaders to examine and rework long-ingrained care delivery processes, especially as they build or adapt order sets. The likelihood that CPOE will be a requirement of meaningful use could compel a rapid acceleration in implementation.

Model of a programmable quantum processing unit based on a quantum transistor effect

NASA Astrophysics Data System (ADS)

Ablayev, Farid; Andrianov, Sergey; Fetisov, Danila; Moiseev, Sergey; Terentyev, Alexandr; Urmanchev, Andrey; Vasiliev, Alexander

2018-02-01

In this paper we propose a model of a programmable quantum processing device realizable with existing nano-photonic technologies. It can be viewed as a basis for new high performance hardware architectures. Protocols for physical implementation of device on the controlled photon transfer and atomic transitions are presented. These protocols are designed for executing basic single-qubit and multi-qubit gates forming a universal set. We analyze the possible operation of this quantum computer scheme. Then we formalize the physical architecture by a mathematical model of a Quantum Processing Unit (QPU), which we use as a basis for the Quantum Programming Framework. This framework makes it possible to perform universal quantum computations in a multitasking environment.

Derivation of a formula for the resonance integral for a nonorthogonal basis set

PubMed Central

Yim, Yung-Chang; Eyring, Henry

1981-01-01

In a self-consistent field calculation, a formula for the off-diagonal matrix elements of the core Hamiltonian is derived for a nonorthogonal basis set by a polyatomic approach. A set of parameters is then introduced for the repulsion integral formula of Mataga-Nishimoto to fit the experimental data. The matrix elements computed for the nonorthogonal basis set in the π-electron approximation are transformed to those for an orthogonal basis set by the Löwdin symmetrical orthogonalization. PMID:16593009

Nutrition and physical activity in child care centers: the impact of a wellness policy initiative on environment and policy assessment and observation outcomes, 2011.

PubMed

Lyn, Rodney; Maalouf, Joyce; Evers, Sarah; Davis, Justin; Griffin, Monica

2013-05-23

The child care environment has emerged as an ideal setting in which to implement policies that promote healthy body weight of children. The purpose of this study was to assess the effect of a wellness policy and training program on the physical activity and nutrition environment in 24 child care centers in Georgia. We used the Environment and Policy Assessment and Observation instrument to identify changes to foods served, staff behaviors, and physical activity opportunities. Observations were performed over 1 day, beginning with breakfast and concluding when the program ended for the day. Observations were conducted from February 2010 through April 2011 for a total of 2 observations in each center. Changes to nutrition and physical activity in centers were assessed on the basis of changes in scores related to the physical activity and nutrition environment documented in the observations. Paired t test analyses were performed to determine significance of changes. Significant improvements to total nutrition (P < .001) and physical activity scores (P < .001) were observed. Results indicate that centers significantly improved the physical activity environments of centers by enhancing active play (P = .02), the sedentary environment (P = .005), the portable environment (P = .002), staff behavior (P = .004), and physical activity training and education (P < .001). Significant improvements were found for the nutrition environment (P < .001), and nutrition training and education (P < .001). Findings from this study suggest that implementing wellness policies and training caregivers in best practices for physical activity and nutrition can promote healthy weight for young children in child care settings.

On the structure and spin states of Fe(III)-EDDHA complexes.

PubMed

Gómez-Gallego, Mar; Fernández, Israel; Pellico, Daniel; Gutiérrez, Angel; Sierra, Miguel A; Lucena, Juan J

2006-07-10

DFT methods are suitable for predicting both the geometries and spin states of EDDHA-Fe(III) complexes. Thus, extensive DFT computational studies have shown that the racemic-Fe(III) EDDHA complex is more stable than the meso isomer, regardless of the spin state of the central iron atom. A comparison of the energy values obtained for the complexes under study has also shown that high-spin (S = 5/2) complexes are more stable than low-spin (S = 1/2) ones. These computational results matched the experimental results of the magnetic susceptibility values of both isomers. In both cases, their behavior has been fitted as being due to isolated high-spin Fe(III) in a distorted octahedral environment. The study of the correlation diagram also confirms the high-spin iron in complex 2b. The geometry optimization of these complexes performed with the standard 3-21G* basis set for hydrogen, carbon, oxygen, and nitrogen and the Hay-Wadt small-core effective core potential (ECP) including a double-xi valence basis set for iron, followed by single-point energy refinement with the 6-31G* basis set, is suitable for predicting both the geometries and the spin-states of EDDHA-Fe(III) complexes. The presence of a high-spin iron in Fe(III)-EDDHA complexes could be the key to understanding their lack of reactivity in electron-transfer processes, either chemically or electrochemically induced, and their resistance to photodegradation.

Epigenomics and allergic disease.

PubMed

Lockett, Gabrielle A; Patil, Veeresh K; Soto-Ramírez, Nelís; Ziyab, Ali H; Holloway, John W; Karmaus, Wilfried

2013-12-01

Allergic disease development is affected by both genes and the environment, and epigenetic mechanisms are hypothesized to mediate these environmental effects. In this article, we discuss the link between the environment, DNA methylation and allergic disease, as well as questions of causality inherent to analyses of DNA methylation. From the practical side, we describe characteristics of allergic phenotypes and contrast different epidemiologic study designs used in epigenetic research. We examine methodological considerations, how best to conduct preprocessing and analysis of DNA methylation data sets, and the latest methods, technologies and discoveries in this rapidly advancing field. DNA methylation and other epigenetic marks are firmly entwined with allergic disease, a link that may hold the basis for future allergic disease diagnosis and treatment.

Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energies.

PubMed

Mackie, Iain D; DiLabio, Gino A

2011-10-07

The first-principles calculation of non-covalent (particularly dispersion) interactions between molecules is a considerable challenge. In this work we studied the binding energies for ten small non-covalently bonded dimers with several combinations of correlation methods (MP2, coupled-cluster single double, coupled-cluster single double (triple) (CCSD(T))), correlation-consistent basis sets (aug-cc-pVXZ, X = D, T, Q), two-point complete basis set energy extrapolations, and counterpoise corrections. For this work, complete basis set results were estimated from averaged counterpoise and non-counterpoise-corrected CCSD(T) binding energies obtained from extrapolations with aug-cc-pVQZ and aug-cc-pVTZ basis sets. It is demonstrated that, in almost all cases, binding energies converge more rapidly to the basis set limit by averaging the counterpoise and non-counterpoise corrected values than by using either counterpoise or non-counterpoise methods alone. Examination of the effect of basis set size and electron correlation shows that the triples contribution to the CCSD(T) binding energies is fairly constant with the basis set size, with a slight underestimation with CCSD(T)∕aug-cc-pVDZ compared to the value at the (estimated) complete basis set limit, and that contributions to the binding energies obtained by MP2 generally overestimate the analogous CCSD(T) contributions. Taking these factors together, we conclude that the binding energies for non-covalently bonded systems can be accurately determined using a composite method that combines CCSD(T)∕aug-cc-pVDZ with energy corrections obtained using basis set extrapolated MP2 (utilizing aug-cc-pVQZ and aug-cc-pVTZ basis sets), if all of the components are obtained by averaging the counterpoise and non-counterpoise energies. With such an approach, binding energies for the set of ten dimers are predicted with a mean absolute deviation of 0.02 kcal/mol, a maximum absolute deviation of 0.05 kcal/mol, and a mean percent absolute deviation of only 1.7%, relative to the (estimated) complete basis set CCSD(T) results. Use of this composite approach to an additional set of eight dimers gave binding energies to within 1% of previously published high-level data. It is also shown that binding within parallel and parallel-crossed conformations of naphthalene dimer is predicted by the composite approach to be 9% greater than that previously reported in the literature. The ability of some recently developed dispersion-corrected density-functional theory methods to predict the binding energies of the set of ten small dimers was also examined. © 2011 American Institute of Physics

Communication: A novel implementation to compute MP2 correlation energies without basis set superposition errors and complete basis set extrapolation.

PubMed

Dixit, Anant; Claudot, Julien; Lebègue, Sébastien; Rocca, Dario

2017-06-07

By using a formulation based on the dynamical polarizability, we propose a novel implementation of second-order Møller-Plesset perturbation (MP2) theory within a plane wave (PW) basis set. Because of the intrinsic properties of PWs, this method is not affected by basis set superposition errors. Additionally, results are converged without relying on complete basis set extrapolation techniques; this is achieved by using the eigenvectors of the static polarizability as an auxiliary basis set to compactly and accurately represent the response functions involved in the MP2 equations. Summations over the large number of virtual states are avoided by using a formalism inspired by density functional perturbation theory, and the Lanczos algorithm is used to include dynamical effects. To demonstrate this method, applications to three weakly interacting dimers are presented.

Correlation consistent valence basis sets for use with the Stuttgart-Dresden-Bonn relativistic effective core potentials: The atoms Ga-Kr and In-Xe

NASA Astrophysics Data System (ADS)

Martin, Jan M. L.; Sundermann, Andreas

2001-02-01

We propose large-core correlation-consistent (cc) pseudopotential basis sets for the heavy p-block elements Ga-Kr and In-Xe. The basis sets are of cc-pVTZ and cc-pVQZ quality, and have been optimized for use with the large-core (valence-electrons only) Stuttgart-Dresden-Bonn (SDB) relativistic pseudopotentials. Validation calculations on a variety of third-row and fourth-row diatomics suggest them to be comparable in quality to the all-electron cc-pVTZ and cc-pVQZ basis sets for lighter elements. Especially the SDB-cc-pVQZ basis set in conjunction with a core polarization potential (CPP) yields excellent agreement with experiment for compounds of the later heavy p-block elements. For accurate calculations on Ga (and, to a lesser extent, Ge) compounds, explicit treatment of 13 valence electrons appears to be desirable, while it seems inevitable for In compounds. For Ga and Ge, we propose correlation consistent basis sets extended for (3d) correlation. For accurate calculations on organometallic complexes of interest to homogenous catalysis, we recommend a combination of the standard cc-pVTZ basis set for first- and second-row elements, the presently derived SDB-cc-pVTZ basis set for heavier p-block elements, and for transition metals, the small-core [6s5p3d] Stuttgart-Dresden basis set-relativistic effective core potential combination supplemented by (2f1g) functions with exponents given in the Appendix to the present paper.

Hybrid Grid and Basis Set Approach to Quantum Chemistry DMRG

NASA Astrophysics Data System (ADS)

Stoudenmire, Edwin Miles; White, Steven

We present a new approach for using DMRG for quantum chemistry that combines the advantages of a basis set with that of a grid approximation. Because DMRG scales linearly for quasi-one-dimensional systems, it is feasible to approximate the continuum with a fine grid in one direction while using a standard basis set approach for the transverse directions. Compared to standard basis set methods, we reach larger systems and achieve better scaling when approaching the basis set limit. The flexibility and reduced costs of our approach even make it feasible to incoporate advanced DMRG techniques such as simulating real-time dynamics. Supported by the Simons Collaboration on the Many-Electron Problem.

A new model for the calculation and prediction of solar proton fluences

NASA Technical Reports Server (NTRS)

Feynman, Joan; Gabriel, Stephen B.

1990-01-01

A new predictive engineering model for the energy greater than 10 MeV and greater than 30 MeV solar proton environment at earth is reviewed. The data used are from observations made from 1956 through 1985. In this data set, the distinction between 'ordinary events' and 'anomalously large events' that was required in earlier models disappeared. This permitted the use of statistical analysis methods developed for ordinary events on the entire data set. The greater than 10-MeV fluences with the new model are about twice those expected on the basis of earlier models. At energies greater than 30 MeV, the old and new models agree.

Density functional theory calculations of the lowest energy quintet and triplet states of model hemes: role of functional, basis set, and zero-point energy corrections.

PubMed

Khvostichenko, Daria; Choi, Andrew; Boulatov, Roman

2008-04-24

We investigated the effect of several computational variables, including the choice of the basis set, application of symmetry constraints, and zero-point energy (ZPE) corrections, on the structural parameters and predicted ground electronic state of model 5-coordinate hemes (iron(II) porphines axially coordinated by a single imidazole or 2-methylimidazole). We studied the performance of B3LYP and B3PW91 with eight Pople-style basis sets (up to 6-311+G*) and B97-1, OLYP, and TPSS functionals with 6-31G and 6-31G* basis sets. Only hybrid functionals B3LYP, B3PW91, and B97-1 reproduced the quintet ground state of the model hemes. With a given functional, the choice of the basis set caused up to 2.7 kcal/mol variation of the quintet-triplet electronic energy gap (DeltaEel), in several cases, resulting in the inversion of the sign of DeltaEel. Single-point energy calculations with triple-zeta basis sets of the Pople (up to 6-311G++(2d,2p)), Ahlrichs (TZVP and TZVPP), and Dunning (cc-pVTZ) families showed the same trend. The zero-point energy of the quintet state was approximately 1 kcal/mol lower than that of the triplet, and accounting for ZPE corrections was crucial for establishing the ground state if the electronic energy of the triplet state was approximately 1 kcal/mol less than that of the quintet. Within a given model chemistry, effects of symmetry constraints and of a "tense" structure of the iron porphine fragment coordinated to 2-methylimidazole on DeltaEel were limited to 0.3 kcal/mol. For both model hemes the best agreement with crystallographic structural data was achieved with small 6-31G and 6-31G* basis sets. Deviation of the computed frequency of the Fe-Im stretching mode from the experimental value with the basis set decreased in the order: nonaugmented basis sets, basis sets with polarization functions, and basis sets with polarization and diffuse functions. Contraction of Pople-style basis sets (double-zeta or triple-zeta) affected the results insignificantly for iron(II) porphyrin coordinated with imidazole. Poor performance of a "locally dense" basis set with a large number of basis functions on the Fe center was observed in calculation of quintet-triplet gaps. Our results lead to a series of suggestions for density functional theory calculations of quintet-triplet energy gaps in ferrohemes with a single axial imidazole; these suggestions are potentially applicable for other transition-metal complexes.

On the relevance of Gibson's affordance concept for geographical information science (GISc).

PubMed

Jonietz, David; Timpf, Sabine

2015-09-01

J. J. Gibson's concept of affordances has provided a theoretical basis for various studies in geographical information science (GISc). This paper sets out to explain its popularity from a GISc perspective. Based on a short review of previous work, it will be argued that its main contributions to GISc are twofold, including an action-centered view of spatial entities and the notion of agent-environment mutuality. Using the practical example of pedestrian behavior simulation, new potentials for using and extending affordances are discussed.

Localized basis sets for unbound electrons in nanoelectronics.

PubMed

Soriano, D; Jacob, D; Palacios, J J

2008-02-21

It is shown how unbound electron wave functions can be expanded in a suitably chosen localized basis sets for any desired range of energies. In particular, we focus on the use of Gaussian basis sets, commonly used in first-principles codes. The possible usefulness of these basis sets in a first-principles description of field emission or scanning tunneling microscopy at large bias is illustrated by studying a simpler related phenomenon: The lifetime of an electron in a H atom subjected to a strong electric field.

Rapid changes in genetic architecture of behavioural syndromes following colonization of a novel environment.

PubMed

Karlsson Green, K; Eroukhmanoff, F; Harris, S; Pettersson, L B; Svensson, E I

2016-01-01

Behavioural syndromes, that is correlated behaviours, may be a result from adaptive correlational selection, but in a new environmental setting, the trait correlation might act as an evolutionary constraint. However, knowledge about the quantitative genetic basis of behavioural syndromes, and the stability and evolvability of genetic correlations under different ecological conditions, is limited. We investigated the quantitative genetic basis of correlated behaviours in the freshwater isopod Asellus aquaticus. In some Swedish lakes, A. aquaticus has recently colonized a novel habitat and diverged into two ecotypes, presumably due to habitat-specific selection from predation. Using a common garden approach and animal model analyses, we estimated quantitative genetic parameters for behavioural traits and compared the genetic architecture between the ecotypes. We report that the genetic covariance structure of the behavioural traits has been altered in the novel ecotype, demonstrating divergence in behavioural correlations. Thus, our study confirms that genetic correlations behind behaviours can change rapidly in response to novel selective environments. © 2015 European Society For Evolutionary Biology. Journal of Evolutionary Biology © 2015 European Society For Evolutionary Biology.

Robust representation and recognition of facial emotions using extreme sparse learning.

PubMed

Shojaeilangari, Seyedehsamaneh; Yau, Wei-Yun; Nandakumar, Karthik; Li, Jun; Teoh, Eam Khwang

2015-07-01

Recognition of natural emotions from human faces is an interesting topic with a wide range of potential applications, such as human-computer interaction, automated tutoring systems, image and video retrieval, smart environments, and driver warning systems. Traditionally, facial emotion recognition systems have been evaluated on laboratory controlled data, which is not representative of the environment faced in real-world applications. To robustly recognize the facial emotions in real-world natural situations, this paper proposes an approach called extreme sparse learning, which has the ability to jointly learn a dictionary (set of basis) and a nonlinear classification model. The proposed approach combines the discriminative power of extreme learning machine with the reconstruction property of sparse representation to enable accurate classification when presented with noisy signals and imperfect data recorded in natural settings. In addition, this paper presents a new local spatio-temporal descriptor that is distinctive and pose-invariant. The proposed framework is able to achieve the state-of-the-art recognition accuracy on both acted and spontaneous facial emotion databases.

Near Hartree-Fock quality GTO basis sets for the second-row atoms

NASA Technical Reports Server (NTRS)

Partridge, Harry

1987-01-01

Energy optimized, near Hartree-Fock quality Gaussian basis sets ranging in size from (17s12p) to (20s15p) are presented for the ground states of the second-row atoms for Na(2P), Na(+), Na(-), Mg(3P), P(-), S(-), and Cl(-). In addition, optimized supplementary functions are given for the ground state basis sets to describe the negative ions, and the excited Na(2P) and Mg(3P) atomic states. The ratios of successive orbital exponents describing the inner part of the 1s and 2p orbitals are found to be nearly independent of both nuclear charge and basis set size. This provides a method of obtaining good starting estimates for other basis set optimizations.

Relativistic Prolapse-Free Gaussian Basis Sets of Quadruple-ζ Quality: (aug-)RPF-4Z. III. The f-Block Elements.

PubMed

Teodoro, Tiago Quevedo; Visscher, Lucas; da Silva, Albérico Borges Ferreira; Haiduke, Roberto Luiz Andrade

2017-03-14

The f-block elements are addressed in this third part of a series of prolapse-free basis sets of quadruple-ζ quality (RPF-4Z). Relativistic adapted Gaussian basis sets (RAGBSs) are used as primitive sets of functions while correlating/polarization (C/P) functions are chosen by analyzing energy lowerings upon basis set increments in Dirac-Coulomb multireference configuration interaction calculations with single and double excitations of the valence spinors. These function exponents are obtained by applying the RAGBS parameters in a polynomial expression. Moreover, through the choice of C/P characteristic exponents from functions of lower angular momentum spaces, a reduction in the computational demand is attained in relativistic calculations based on the kinetic balance condition. The present study thus complements the RPF-4Z sets for the whole periodic table (Z ≤ 118). The sets are available as Supporting Information and can also be found at http://basis-sets.iqsc.usp.br .

Combination of large and small basis sets in electronic structure calculations on large systems

NASA Astrophysics Data System (ADS)

Røeggen, Inge; Gao, Bin

2018-04-01

Two basis sets—a large and a small one—are associated with each nucleus of the system. Each atom has its own separate one-electron basis comprising the large basis set of the atom in question and the small basis sets for the partner atoms in the complex. The perturbed atoms in molecules and solids model is at core of the approach since it allows for the definition of perturbed atoms in a system. It is argued that this basis set approach should be particularly useful for periodic systems. Test calculations are performed on one-dimensional arrays of H and Li atoms. The ground-state energy per atom in the linear H array is determined versus bond length.

Software reengineering

NASA Technical Reports Server (NTRS)

Fridge, Ernest M., III

1991-01-01

Today's software systems generally use obsolete technology, are not integrated properly with other software systems, and are difficult and costly to maintain. The discipline of reverse engineering is becoming prominent as organizations try to move their systems up to more modern and maintainable technology in a cost effective manner. JSC created a significant set of tools to develop and maintain FORTRAN and C code during development of the Space Shuttle. This tool set forms the basis for an integrated environment to re-engineer existing code into modern software engineering structures which are then easier and less costly to maintain and which allow a fairly straightforward translation into other target languages. The environment will support these structures and practices even in areas where the language definition and compilers do not enforce good software engineering. The knowledge and data captured using the reverse engineering tools is passed to standard forward engineering tools to redesign or perform major upgrades to software systems in a much more cost effective manner than using older technologies. A beta vision of the environment was released in Mar. 1991. The commercial potential for such re-engineering tools is very great. CASE TRENDS magazine reported it to be the primary concern of over four hundred of the top MIS executives.

Development of many-body polarizable force fields for Li-battery applications: 2. LiTFSI-doped Oligoether, polyether, and carbonate-based electrolytes.

PubMed

Borodin, Oleg; Smith, Grant D

2006-03-30

A quantum chemistry study of Li(+) interactions with ethers, carbonates, alkanes, and a trifluoromethanesulfonylimide anion (TFSI(-)) was performed at the MP2, B3LYP, and HF levels using the aug-cc-pvDz basis set for solvents and TFSI(-) anion, and [8s4p3d/5s3p2d]-type basis set for Li. A classical many-polarizable force field was developed for the LiTFSI salt interacting with ethylene carbonate (EC), gamma-butyrolactone (GBL), dimethyl carbonate (DMC), acetone, oligoethers, n-alkanes, and perfluoroalkanes. Molecular dynamics (MD) simulations were performed for EC/LiTFSI, PC/LiTFSI, GBL/LiTFSI, DMC/LiTFSI, 1,2-dimethoxyethane/LiTFSI, pentaglyme/LiTFSI, and poly(ethylene oxide) (MW = 2380)/LiTFSI electrolytes at temperatures from 298 to 423 K and salt concentrations from 0.3 to 5 M. The ion and solvent self-diffusion coefficients, electrolyte conductivity, electrolyte density, LiTFSI apparent molar volumes, and structure of the Li(+) cation environment predicted by MD simulations were found in good agreement with experimental data.

On the ab initio evaluation of Hubbard parameters. II. The κ-(BEDT-TTF)2Cu[N(CN)2]Br crystal

NASA Astrophysics Data System (ADS)

Fortunelli, Alessandro; Painelli, Anna

1997-05-01

A previously proposed approach for the ab initio evaluation of Hubbard parameters is applied to BEDT-TTF dimers. The dimers are positioned according to four geometries taken as the first neighbors from the experimental data on the κ-(BEDT-TTF)2Cu[N(CN)2]Br crystal. RHF-SCF, CAS-SCF and frozen-orbital calculations using the 6-31G** basis set are performed with different values of the total charge, allowing us to derive all the relevant parameters. It is found that the electronic structure of the BEDT-TTF planes is adequately described by the standard Extended Hubbard Model, with the off-diagonal electron-electron interaction terms (X and W) of negligible size. The derived parameters are in good agreement with available experimental data. Comparison with previous theoretical estimates shows that the t values compare well with those obtained from Extended Hückel Theory (whereas the minimal basis set estimates are completely unreliable). On the other hand, the Uaeff values exhibit an appreciable dependence on the chemical environment.

Electron affinities of polycyclic aromatic hydrocarbons by means of B3LYP/6-31+G* calculations.

PubMed

Modelli, Alberto; Mussoni, Laura; Fabbri, Daniele

2006-05-25

The gas-phase experimental adiabatic electron affinities (AEAs) of the polycyclic aromatic hydrocarbons (PAHs) anthracene, tetracene, pentacene, chrysene, pyrene, benzo[a]pyrene, benzo[e]pyrene, and fluoranthene are well reproduced using the hybrid density functional method B3LYP with the 6-31+G* basis set, indicating that the smallest addition of diffuse functions to the basis set is suitable for a correct description of the stable PAH anion states. The calculated AEAs also give a very good linear correlation with available reduction potentials measured in solution. The AEAs (not experimentally available) of the isomeric benzo[ghi]fluoranthene and cyclopenta[cd]pyrene, commonly found in the environment, are predicted to be 0.817 and 1.108 eV, respectively, confirming the enhancement of the electron-acceptor properties associated with fusion of a peripheral cyclopenta ring. The calculated localization properties of the lowest unoccupied MO of cyclopenta[cd]pyrene, together with its relatively high electron affinity, account for a high reactivity at the ethene double bond of this PAH in reductive processes.

A nomogram for interpreting slope stability of fine-grained deposits in modern and ancient-marine environments.

USGS Publications Warehouse

Booth, J.S.; Sangrey, D.A.; Fugate, J.K.

1985-01-01

This nomogram was designed to aid in interpreting the causes of mass movement in modern and ancient settings, to provide a basis for evaluating and predicting slope stability under given conditions and to further the understanding of the relationships among the several key factors that control slope stability. Design of the nomogram is based on effective stress and combines consolidation theory as applicable to depositional environments with the infinite-slope model of slope-stability analysis. If infinite-slope conditions are assumed to exist, the effective overburden stress can be used to derive a factor of safety against static slope failure by using the angle of internal friction and the slope angle. -from Authors

Epigenomics and allergic disease

PubMed Central

Lockett, Gabrielle A; Patil, Veeresh K; Soto-Ramírez, Nelís; Ziyab, Ali H; Holloway, John W; Karmaus, Wilfried

2014-01-01

Allergic disease development is affected by both genes and the environment, and epigenetic mechanisms are hypothesized to mediate these environmental effects. In this article, we discuss the link between the environment, DNA methylation and allergic disease, as well as questions of causality inherent to analyses of DNA methylation. From the practical side, we describe characteristics of allergic phenotypes and contrast different epidemiologic study designs used in epigenetic research. We examine methodological considerations, how best to conduct preprocessing and analysis of DNA methylation data sets, and the latest methods, technologies and discoveries in this rapidly advancing field. DNA methylation and other epigenetic marks are firmly entwined with allergic disease, a link that may hold the basis for future allergic disease diagnosis and treatment. PMID:24283882

Dynamical basis sets for algebraic variational calculations in quantum-mechanical scattering theory

NASA Technical Reports Server (NTRS)

Sun, Yan; Kouri, Donald J.; Truhlar, Donald G.; Schwenke, David W.

1990-01-01

New basis sets are proposed for linear algebraic variational calculations of transition amplitudes in quantum-mechanical scattering problems. These basis sets are hybrids of those that yield the Kohn variational principle (KVP) and those that yield the generalized Newton variational principle (GNVP) when substituted in Schlessinger's stationary expression for the T operator. Trial calculations show that efficiencies almost as great as that of the GNVP and much greater than the KVP can be obtained, even for basis sets with the majority of the members independent of energy.

On basis set superposition error corrected stabilization energies for large n-body clusters.

PubMed

Walczak, Katarzyna; Friedrich, Joachim; Dolg, Michael

2011-10-07

In this contribution, we propose an approximate basis set superposition error (BSSE) correction scheme for the site-site function counterpoise and for the Valiron-Mayer function counterpoise correction of second order to account for the basis set superposition error in clusters with a large number of subunits. The accuracy of the proposed scheme has been investigated for a water cluster series at the CCSD(T), CCSD, MP2, and self-consistent field levels of theory using Dunning's correlation consistent basis sets. The BSSE corrected stabilization energies for a series of water clusters are presented. A study regarding the possible savings with respect to computational resources has been carried out as well as a monitoring of the basis set dependence of the approximate BSSE corrections. © 2011 American Institute of Physics

40 CFR 72.64 - Statement of basis.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 40 Protection of Environment 16 2011-07-01 2011-07-01 false Statement of basis. 72.64 Section 72.64 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) PERMITS REGULATION Federal Acid Rain Permit Issuance Procedures § 72.64 Statement of basis. (a) The...

40 CFR 72.64 - Statement of basis.

Code of Federal Regulations, 2013 CFR

2013-07-01

... 40 Protection of Environment 17 2013-07-01 2013-07-01 false Statement of basis. 72.64 Section 72.64 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) PERMITS REGULATION Federal Acid Rain Permit Issuance Procedures § 72.64 Statement of basis. (a) The...

40 CFR 72.64 - Statement of basis.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 16 2010-07-01 2010-07-01 false Statement of basis. 72.64 Section 72.64 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) PERMITS REGULATION Federal Acid Rain Permit Issuance Procedures § 72.64 Statement of basis. (a) The...

40 CFR 72.64 - Statement of basis.

Code of Federal Regulations, 2014 CFR

2014-07-01

... 40 Protection of Environment 17 2014-07-01 2014-07-01 false Statement of basis. 72.64 Section 72.64 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) PERMITS REGULATION Federal Acid Rain Permit Issuance Procedures § 72.64 Statement of basis. (a) The...

40 CFR 72.64 - Statement of basis.

Code of Federal Regulations, 2012 CFR

2012-07-01

... 40 Protection of Environment 17 2012-07-01 2012-07-01 false Statement of basis. 72.64 Section 72.64 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) PERMITS REGULATION Federal Acid Rain Permit Issuance Procedures § 72.64 Statement of basis. (a) The...

Raman spectra of thiolated arsenicals with biological importance.

PubMed

Yang, Mingwei; Sun, Yuzhen; Zhang, Xiaobin; McCord, Bruce; McGoron, Anthony J; Mebel, Alexander; Cai, Yong

2018-03-01

Surface enhanced Raman scattering (SERS) has great potential as an alternative tool for arsenic speciation in biological matrices. SERS measurements have advantages over other techniques due to its ability to maintain the integrity of arsenic species and its minimal requirements for sample preparation. Up to now, very few Raman spectra of arsenic compounds have been reported. This is particularly true for thiolated arsenicals, which have recently been found to be widely present in humans. The lack of data for Raman spectra in arsenic speciation hampers the development of new tools using SERS. Herein, we report the results of a study combining the analysis of experimental Raman spectra with that obtained from density functional calculations for some important arsenic metabolites. The results were obtained with a hybrid functional B3LYP approach using different basis sets to calculate Raman spectra of the selected arsenicals. By comparing experimental and calculated spectra of dimethylarsinic acid (DMA V ), the basis set 6-311++G** was found to provide computational efficiency and precision in vibrational frequency prediction. The Raman frequencies for the rest of organoarsenicals were studied using this basis set, including monomethylarsonous acid (MMA III ), dimethylarsinous acid (DMA III ), dimethylmonothioarinic acid (DMMTA V ), dimethyldithioarsinic acid (DMDTA V ), S-(Dimethylarsenic) cysteine (DMA III (Cys)) and dimethylarsinous glutathione (DMA III GS). The results were compared with fingerprint Raman frequencies from As─O, As─C, and As─S obtained under different chemical environments. These fingerprint vibrational frequencies should prove useful in future measurements of different species of arsenic using SERS. Copyright © 2017 Elsevier B.V. All rights reserved.

XZP + 1d and XZP + 1d-DKH basis sets for second-row elements: application to CCSD(T) zero-point vibrational energy and atomization energy calculations.

PubMed

Campos, Cesar T; Jorge, Francisco E; Alves, Júlia M A

2012-09-01

Recently, segmented all-electron contracted double, triple, quadruple, quintuple, and sextuple zeta valence plus polarization function (XZP, X = D, T, Q, 5, and 6) basis sets for the elements from H to Ar were constructed for use in conjunction with nonrelativistic and Douglas-Kroll-Hess Hamiltonians. In this work, in order to obtain a better description of some molecular properties, the XZP sets for the second-row elements were augmented with high-exponent d "inner polarization functions," which were optimized in the molecular environment at the second-order Møller-Plesset level. At the coupled cluster level of theory, the inclusion of tight d functions for these elements was found to be essential to improve the agreement between theoretical and experimental zero-point vibrational energies (ZPVEs) and atomization energies. For all of the molecules studied, the ZPVE errors were always smaller than 0.5 %. The atomization energies were also improved by applying corrections due to core/valence correlation and atomic spin-orbit effects. This led to estimates for the atomization energies of various compounds in the gaseous phase. The largest error (1.2 kcal mol(-1)) was found for SiH(4).

High quality Gaussian basis sets for fourth-row atoms

NASA Technical Reports Server (NTRS)

Partridge, Harry; Faegri, Knut, Jr.

1992-01-01

Energy optimized Gaussian basis sets of triple-zeta quality for the atoms Rb-Xe have been derived. Two series of basis sets are developed: (24s 16p 10d) and (26s 16p 10d) sets which were expanded to 13d and 19p functions as the 4d and 5p shells become occupied. For the atoms lighter than Cd, the (24s 16p 10d) sets with triple-zeta valence distributions are higher in energy than the corresponding double-zeta distribution. To ensure a triple-zeta distribution and a global energy minimum, the (26s 16p 10d) sets were derived. Total atomic energies from the largest basis sets are between 198 and 284 (mu)E(sub H) above the numerical Hartree-Fock energies.

Relativistic well-tempered Gaussian basis sets for helium through mercury

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

Okada, S.; Matsuoka, O.

1989-10-01

Exponent parameters of the nonrelativistically optimized well-tempered Gaussian basis sets of Huzinaga and Klobukowski have been employed for Dirac--Fock--Roothaan calculations without their reoptimization. For light atoms He (atomic number {ital Z}=2)--Rh ({ital Z}=45), the number of exponent parameters used has been the same as the nonrelativistic basis sets and for heavier atoms Pd ({ital Z}=46)--Hg({ital Z}=80), two 2{ital p} (and three 3{ital d}) Gaussian basis functions have been augmented. The scheme of kinetic energy balance and the uniformly charged sphere model of atomic nuclei have been adopted. The qualities of the calculated basis sets are close to the Dirac--Fock limit.

Using the 'protective environment' framework to analyse children's protection needs in Darfur.

PubMed

Ager, Alastair; Boothby, Neil; Bremer, Megan

2009-10-01

A major humanitarian concern during the continuing crisis in Darfur, Sudan, has been the protection of children, although there has been little in the way of comprehensive analysis to guide intervention. Founded on a situational analysis conducted between October 2005 and March 2006, this paper documents the significant threats to children's well-being directly linked to the political conflict. It demonstrates the role of non-conflict factors in exacerbating these dangers and in promoting additional protection violations, and it uses the 'protective environment' framework (UNICEF Sudan, 2006a) to identify systematic features of the current environment that put children at risk. This framework is shown to provide a coherent basis for assessment and planning, prompting broad, multidisciplinary analysis, concentrating on preventive and protective action, and fostering a systemic approach (rather than placing an undue focus on the discrete needs of 'vulnerable groups'). Constraints on its present utility in emergency settings are also noted.

Sensor-based activity recognition using extended belief rule-based inference methodology.

PubMed

Calzada, A; Liu, J; Nugent, C D; Wang, H; Martinez, L

2014-01-01

The recently developed extended belief rule-based inference methodology (RIMER+) recognizes the need of modeling different types of information and uncertainty that usually coexist in real environments. A home setting with sensors located in different rooms and on different appliances can be considered as a particularly relevant example of such an environment, which brings a range of challenges for sensor-based activity recognition. Although RIMER+ has been designed as a generic decision model that could be applied in a wide range of situations, this paper discusses how this methodology can be adapted to recognize human activities using binary sensors within smart environments. The evaluation of RIMER+ against other state-of-the-art classifiers in terms of accuracy, efficiency and applicability was found to be significantly relevant, specially in situations of input data incompleteness, and it demonstrates the potential of this methodology and underpins the basis to develop further research on the topic.

Performance assessment of density functional methods with Gaussian and Slater basis sets using 7σ orbital momentum distributions of N2O

NASA Astrophysics Data System (ADS)

Wang, Feng; Pang, Wenning; Duffy, Patrick

2012-12-01

Performance of a number of commonly used density functional methods in chemistry (B3LYP, Bhandh, BP86, PW91, VWN, LB94, PBe0, SAOP and X3LYP and the Hartree-Fock (HF) method) has been assessed using orbital momentum distributions of the 7σ orbital of nitrous oxide (NNO), which models electron behaviour in a chemically significant region. The density functional methods are combined with a number of Gaussian basis sets (Pople's 6-31G*, 6-311G**, DGauss TZVP and Dunning's aug-cc-pVTZ as well as even-tempered Slater basis sets, namely, et-DZPp, et-QZ3P, et-QZ+5P and et-pVQZ). Orbital momentum distributions of the 7σ orbital in the ground electronic state of NNO, which are obtained from a Fourier transform into momentum space from single point electronic calculations employing the above models, are compared with experimental measurement of the same orbital from electron momentum spectroscopy (EMS). The present study reveals information on performance of (a) the density functional methods, (b) Gaussian and Slater basis sets, (c) combinations of the density functional methods and basis sets, that is, the models, (d) orbital momentum distributions, rather than a group of specific molecular properties and (e) the entire region of chemical significance of the orbital. It is found that discrepancies of this orbital between the measured and the calculated occur in the small momentum region (i.e. large r region). In general, Slater basis sets achieve better overall performance than the Gaussian basis sets. Performance of the Gaussian basis sets varies noticeably when combining with different Vxc functionals, but Dunning's augcc-pVTZ basis set achieves the best performance for the momentum distributions of this orbital. The overall performance of the B3LYP and BP86 models is similar to newer models such as X3LYP and SAOP. The present study also demonstrates that the combinations of the density functional methods and the basis sets indeed make a difference in the quality of the calculated orbitals.

A Comparison of the Behavior of Functional/Basis Set Combinations for Hydrogen-Bonding in the Water Dimer with Emphasis on Basis Set Superposition Error

PubMed Central

Plumley, Joshua A.; Dannenberg, J. J.

2011-01-01

We evaluate the performance of nine functionals (B3LYP, M05, M05-2X, M06, M06-2X, B2PLYP, B2PLYPD, X3LYP, B97D and MPWB1K) in combination with 16 basis sets ranging in complexity from 6-31G(d) to aug-cc-pV5Z for the calculation of the H-bonded water dimer with the goal of defining which combinations of functionals and basis sets provide a combination of economy and accuracy for H-bonded systems. We have compared the results to the best non-DFT molecular orbital calculations and to experimental results. Several of the smaller basis sets lead to qualitatively incorrect geometries when optimized on a normal potential energy surface (PES). This problem disappears when the optimization is performed on a counterpoise corrected PES. The calculated ΔE's with the largest basis sets vary from -4.42 (B97D) to -5.19 (B2PLYPD) kcal/mol for the different functionals. Small basis sets generally predict stronger interactions than the large ones. We found that, due to error compensation, the smaller basis sets gave the best results (in comparison to experimental and high level non-DFT MO calculations) when combined with a functional that predicts a weak interaction with the largest basis set. Since many applications are complex systems and require economical calculations, we suggest the following functional/basis set combinations in order of increasing complexity and cost: 1) D95(d,p) with B3LYP, B97D, M06 or MPWB1k; 2) 6-311G(d,p) with B3LYP; 3) D95++(d,p) with B3LYP, B97D or MPWB1K; 4)6-311++G(d,p) with B3LYP or B97D; and 5) aug-cc-pVDZ with M05-2X, M06-2X or X3LYP. PMID:21328398

A comparison of the behavior of functional/basis set combinations for hydrogen-bonding in the water dimer with emphasis on basis set superposition error.

PubMed

Plumley, Joshua A; Dannenberg, J J

2011-06-01

We evaluate the performance of ten functionals (B3LYP, M05, M05-2X, M06, M06-2X, B2PLYP, B2PLYPD, X3LYP, B97D, and MPWB1K) in combination with 16 basis sets ranging in complexity from 6-31G(d) to aug-cc-pV5Z for the calculation of the H-bonded water dimer with the goal of defining which combinations of functionals and basis sets provide a combination of economy and accuracy for H-bonded systems. We have compared the results to the best non-density functional theory (non-DFT) molecular orbital (MO) calculations and to experimental results. Several of the smaller basis sets lead to qualitatively incorrect geometries when optimized on a normal potential energy surface (PES). This problem disappears when the optimization is performed on a counterpoise (CP) corrected PES. The calculated interaction energies (ΔEs) with the largest basis sets vary from -4.42 (B97D) to -5.19 (B2PLYPD) kcal/mol for the different functionals. Small basis sets generally predict stronger interactions than the large ones. We found that, because of error compensation, the smaller basis sets gave the best results (in comparison to experimental and high-level non-DFT MO calculations) when combined with a functional that predicts a weak interaction with the largest basis set. As many applications are complex systems and require economical calculations, we suggest the following functional/basis set combinations in order of increasing complexity and cost: (1) D95(d,p) with B3LYP, B97D, M06, or MPWB1k; (2) 6-311G(d,p) with B3LYP; (3) D95++(d,p) with B3LYP, B97D, or MPWB1K; (4) 6-311++G(d,p) with B3LYP or B97D; and (5) aug-cc-pVDZ with M05-2X, M06-2X, or X3LYP. Copyright © 2011 Wiley Periodicals, Inc.

On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer

NASA Astrophysics Data System (ADS)

Miliordos, Evangelos; Xantheas, Sotiris S.

2015-03-01

We report the variation of the binding energy of the Formic Acid Dimer with the size of the basis set at the Coupled Cluster with iterative Singles, Doubles and perturbatively connected Triple replacements [CCSD(T)] level of theory, estimate the Complete Basis Set (CBS) limit, and examine the validity of the Basis Set Superposition Error (BSSE)-correction for this quantity that was previously challenged by Kalescky, Kraka, and Cremer (KKC) [J. Chem. Phys. 140, 084315 (2014)]. Our results indicate that the BSSE correction, including terms that account for the substantial geometry change of the monomers due to the formation of two strong hydrogen bonds in the dimer, is indeed valid for obtaining accurate estimates for the binding energy of this system as it exhibits the expected decrease with increasing basis set size. We attribute the discrepancy between our current results and those of KKC to their use of a valence basis set in conjunction with the correlation of all electrons (i.e., including the 1s of C and O). We further show that the use of a core-valence set in conjunction with all electron correlation converges faster to the CBS limit as the BSSE correction is less than half than the valence electron/valence basis set case. The uncorrected and BSSE-corrected binding energies were found to produce the same (within 0.1 kcal/mol) CBS limits. We obtain CCSD(T)/CBS best estimates for De = - 16.1 ± 0.1 kcal/mol and for D0 = - 14.3 ± 0.1 kcal/mol, the later in excellent agreement with the experimental value of -14.22 ± 0.12 kcal/mol.

Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies

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

Mardirossian, Narbe; Head-Gordon, Martin

2013-08-22

For a set of eight equilibrium intermolecular complexes, it is discovered in this paper that the basis set limit (BSL) cannot be reached by aug-cc-pV5Z for three of the Minnesota density functionals: M06-L, M06-HF, and M11-L. In addition, the M06 and M11 functionals exhibit substantial, but less severe, difficulties in reaching the BSL. By using successively finer grids, it is demonstrated that this issue is not related to the numerical integration of the exchange-correlation functional. In addition, it is shown that the difficulty in reaching the BSL is not a direct consequence of the structure of the augmented functions inmore » Dunning’s basis sets, since modified augmentation yields similar results. By using a very large custom basis set, the BSL appears to be reached for the HF dimer for all of the functionals. As a result, it is concluded that the difficulties faced by several of the Minnesota density functionals are related to an interplay between the form of these functionals and the structure of standard basis sets. It is speculated that the difficulty in reaching the basis set limit is related to the magnitude of the inhomogeneity correction factor (ICF) of the exchange functional. A simple modification of the M06-L exchange functional that systematically reduces the basis set superposition error (BSSE) for the HF dimer in the aug-cc-pVQZ basis set is presented, further supporting the speculation that the difficulty in reaching the BSL is caused by the magnitude of the exchange functional ICF. In conclusion, the BSSE is plotted with respect to the internuclear distance of the neon dimer for two of the examined functionals.« less

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

Miliordos, Evangelos; Aprà, Edoardo; Xantheas, Sotiris S.

We establish a new estimate for the binding energy between two benzene molecules in the parallel-displaced (PD) conformation by systematically converging (i) the intra- and intermolecular geometry at the minimum, (ii) the expansion of the orbital basis set, and (iii) the level of electron correlation. The calculations were performed at the second-order Møller–Plesset perturbation (MP2) and the coupled cluster including singles, doubles, and a perturbative estimate of triples replacement [CCSD(T)] levels of electronic structure theory. At both levels of theory, by including results corrected for basis set superposition error (BSSE), we have estimated the complete basis set (CBS) limit bymore » employing the family of Dunning’s correlation-consistent polarized valence basis sets. The largest MP2 calculation was performed with the cc-pV6Z basis set (2772 basis functions), whereas the largest CCSD(T) calculation was with the cc-pV5Z basis set (1752 basis functions). The cluster geometries were optimized with basis sets up to quadruple-ζ quality, observing that both its intra- and intermolecular parts have practically converged with the triple-ζ quality sets. The use of converged geometries was found to play an important role for obtaining accurate estimates for the CBS limits. Our results demonstrate that the binding energies with the families of the plain (cc-pVnZ) and augmented (aug-cc-pVnZ) sets converge [within <0.01 kcal/mol for MP2 and <0.15 kcal/mol for CCSD(T)] to the same CBS limit. In addition, the average of the uncorrected and BSSE-corrected binding energies was found to converge to the same CBS limit much faster than either of the two constituents (uncorrected or BSSE-corrected binding energies). Due to the fact that the family of augmented basis sets (especially for the larger sets) causes serious linear dependency problems, the plain basis sets (for which no linear dependencies were found) are deemed as a more efficient and straightforward path for obtaining an accurate CBS limit. We considered extrapolations of the uncorrected (ΔE) and BSSE-corrected (ΔE cp) binding energies, their average value (ΔE ave), as well as the average of the latter over the plain and augmented sets (Δ~E ave) with the cardinal number of the basis set n. Our best estimate of the CCSD(T)/CBS limit for the π–π binding energy in the PD benzene dimer is D e = -2.65 ± 0.02 kcal/mol. The best CCSD(T)/cc-pV5Z calculated value is -2.62 kcal/mol, just 0.03 kcal/mol away from the CBS limit. For comparison, the MP2/CBS limit estimate is -5.00 ± 0.01 kcal/mol, demonstrating a 90% overbinding with respect to CCSD(T). Finally, the spin-component-scaled (SCS) MP2 variant was found to closely reproduce the CCSD(T) results for each basis set, while scaled opposite spin (SOS) MP2 yielded results that are too low when compared to CCSD(T).« less

Atomization Energies of SO and SO2; Basis Set Extrapolation Revisted

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Ricca, Alessandra; Arnold, James (Technical Monitor)

1998-01-01

The addition of tight functions to sulphur and extrapolation to the complete basis set limit are required to obtain accurate atomization energies. Six different extrapolation procedures are tried. The best atomization energies come from the series of basis sets that yield the most consistent results for all extrapolation techniques. In the variable alpha approach, alpha values larger than 4.5 or smaller than 3, appear to suggest that the extrapolation may not be reliable. It does not appear possible to determine a reliable basis set series using only the triple and quadruple zeta based sets. The scalar relativistic effects reduce the atomization of SO and SO2 by 0.34 and 0.81 kcal/mol, respectively, and clearly must be accounted for if a highly accurate atomization energy is to be computed. The magnitude of the core-valence (CV) contribution to the atomization is affected by missing diffuse valence functions. The CV contribution is much more stable if basis set superposition errors are accounted for. A similar study of SF, SF(+), and SF6 shows that the best family of basis sets varies with the nature of the S bonding.

BOREAS TE-6 Predawn Leaf Water Potentials and Foliage Moisture Contents

NASA Technical Reports Server (NTRS)

Hall, Forrest G. (Editor); Curd, Shelaine (Editor); Vogel, Jason G.

2000-01-01

The BOREAS TE-6 team collected several data sets to examine the influence of vegetation, climate, and their interactions on the major carbon fluxes for boreal forest species. This data set contains summaries of predawn leaf water potentials and foliage moisture contents collected at the TF and CEV sites that had canopy access towers. The data were collected on a nearly weekly basis from early June to late August 1994 by TE-06, members of the BOREAS staff, and employees of Environment Canada. The data are provided in tabular ASCII files. The data files are available on a CD-ROM (see document number 20010000884), or from the Oak Ridge National Laboratory (ORNL) Distributed Activity Archive Center (DAAC).

The environmental zero-point problem in evolutionary reaction norm modeling.

PubMed

Ergon, Rolf

2018-04-01

There is a potential problem in present quantitative genetics evolutionary modeling based on reaction norms. Such models are state-space models, where the multivariate breeder's equation in some form is used as the state equation that propagates the population state forward in time. These models use the implicit assumption of a constant reference environment, in many cases set to zero. This zero-point is often the environment a population is adapted to, that is, where the expected geometric mean fitness is maximized. Such environmental reference values follow from the state of the population system, and they are thus population properties. The environment the population is adapted to, is, in other words, an internal population property, independent of the external environment. It is only when the external environment coincides with the internal reference environment, or vice versa, that the population is adapted to the current environment. This is formally a result of state-space modeling theory, which is an important theoretical basis for evolutionary modeling. The potential zero-point problem is present in all types of reaction norm models, parametrized as well as function-valued, and the problem does not disappear when the reference environment is set to zero. As the environmental reference values are population characteristics, they ought to be modeled as such. Whether such characteristics are evolvable is an open question, but considering the complexity of evolutionary processes, such evolvability cannot be excluded without good arguments. As a straightforward solution, I propose to model the reference values as evolvable mean traits in their own right, in addition to other reaction norm traits. However, solutions based on an evolvable G matrix are also possible.

Calculating Interaction Energies Using First Principle Theories: Consideration of Basis Set Superposition Error and Fragment Relaxation

ERIC Educational Resources Information Center

Bowen, J. Philip; Sorensen, Jennifer B.; Kirschner, Karl N.

2007-01-01

The analysis explains the basis set superposition error (BSSE) and fragment relaxation involved in calculating the interaction energies using various first principle theories. Interacting the correlated fragment and increasing the size of the basis set can help in decreasing the BSSE to a great extent.

The effect of diffuse basis functions on valence bond structural weights

NASA Astrophysics Data System (ADS)

Galbraith, John Morrison; James, Andrew M.; Nemes, Coleen T.

2014-03-01

Structural weights and bond dissociation energies have been determined for H-F, H-X, and F-X molecules (-X = -OH, -NH2, and -CH3) at the valence bond self-consistent field (VBSCF) and breathing orbital valence bond (BOVB) levels of theory with the aug-cc-pVDZ and 6-31++G(d,p) basis sets. At the BOVB level, the aug-cc-pVDZ basis set yields a counterintuitive ordering of ionic structural weights when the initial heavy atom s-type basis functions are included. For H-F, H-OH, and F-X, the ordering follows chemical intuition when these basis functions are not included. These counterintuitive weights are shown to be a result of the diffuse polarisation function on one VB fragment being spatially located, in part, on the other VB fragment. Except in the case of F-CH3, this problem is corrected with the 6-31++G(d,p) basis set. The initial heavy atom s-type functions are shown to make an important contribution to the VB orbitals and bond dissociation energies and, therefore, should not be excluded. It is recommended to not use diffuse basis sets in valence bond calculations unless absolutely necessary. If diffuse basis sets are needed, the 6-31++G(d,p) basis set should be used with caution and the structural weights checked against VBSCF values which have been shown to follow the expected ordering in all cases.

On the effects of basis set truncation and electron correlation in conformers of 2-hydroxy-acetamide

NASA Astrophysics Data System (ADS)

Szarecka, A.; Day, G.; Grout, P. J.; Wilson, S.

Ab initio quantum chemical calculations have been used to study the differences in energy between two gas phase conformers of the 2-hydroxy-acetamide molecule that possess intramolecular hydrogen bonding. In particular, rotation around the central C-C bond has been considered as a factor determining the structure of the hydrogen bond and stabilization of the conformer. Energy calculations include full geometiy optimization using both the restricted matrix Hartree-Fock model and second-order many-body perturbation theory with a number of commonly used basis sets. The basis sets employed ranged from the minimal STO-3G set to [`]split-valence' sets up to 6-31 G. The effects of polarization functions were also studied. The results display a strong basis set dependence.

Mount Sinai Hospital's approach to Ontario's Health System Funding Reform.

PubMed

Chalk, Tyler; Lau, Davina; Morgan, Matthew; Dietrich, Sandra; Beduz, Mary Agnes; Bell, Chaim M

2014-01-01

In April 2012, the Ontario government introduced Health System Funding Reform (HSFR), a transformational shift in how hospitals are funded. Mount Sinai Hospital recognized that moving from global funding to a "patient-based" model would have substantial operational and clinical implications. Adjusting to the new funding environment was set as a top corporate priority, serving as the strategic basis for re-examining and redesigning operations to further improve both quality and efficiency. Two years into HSFR, this article outlines Mount Sinai Hospital's approach and highlights key lessons learned. Copyright © 2014 Longwoods Publishing.

Visible light nitrogen dioxide spectrophotometer intercomparison: Mount Kobau, British Columbia, July 28 to August 10, 1991

NASA Technical Reports Server (NTRS)

Mcelroy, C. T.; Elokhov, A. S.; Elansky, N.; Frank, H.; Johnston, P.; Kerr, J. B.

1994-01-01

Under the auspices of the World Meteorological Organization, Environment Canada hosted an international comparison of visible light spectrophotometers at Mt. Kobau, British Columbia in August of 1991. Instruments from four countries were involved. The intercomparison results have indicated that some significant differences exist in the responses of the various instruments, and have provided a basis for the comparison of the historical data sets which currently exist as a result of the independent researches carried out in the past in the former Soviet Union, New Zealand, and Canada.

Early identification of atopy in the prediction of persistent asthma in children.

PubMed

Sly, Peter D; Boner, Attilio L; Björksten, Bengt; Bush, Andy; Custovic, Adnan; Eigenmann, Philippe A; Gern, James E; Gerritsen, Jorrit; Hamelmann, Eckard; Helms, Peter J; Lemanske, Robert F; Martinez, Fernando; Pedersen, Soren; Renz, Harald; Sampson, Hugh; von Mutius, Erika; Wahn, Ulrich; Holt, Patrick G

2008-09-20

The long-term solution to the asthma epidemic is thought to be prevention, and not treatment of established disease. Atopic asthma arises from gene-environment interactions, which mainly take place during a short period in prenatal and postnatal development. These interactions are not completely understood, and hence primary prevention remains an elusive goal. We argue that primary-care physicians, paediatricians, and specialists lack knowledge of the role of atopy in early life in the development of persistent asthma in children. In this review, we discuss how early identification of children at high risk is feasible on the basis of available technology and important for potential benefits to the children. Identification of an asthmatic child's atopic status in early life has practical clinical and prognostic implications, and sets the basis for future preventative strategies.

Annette Bunge: developing the principles in percutaneous absorption using chemical engineering principles.

PubMed

Stinchcomb, A L

2013-01-01

Annette Bunge and her research group have had the central theme of mathematically modeling the dermal absorption process. Most of the research focus has been on estimating dermal absorption for the purpose of risk assessment, for exposure scenarios in the environment and in the occupational setting. Her work is the basis for the United States Environmental Protection Agency's estimations for dermal absorption from contaminated water. It is also the basis of the dermal absorption estimates used in determining if chemicals should be assigned a 'skin notation' for potential systemic toxicity following occupational skin exposure. The work is truly translational in that it started with mathematical theory, is validated with preclinical and human experiments, and then is used in guidelines to protect human health. Her valued research has also extended into the topical drug bioavailability and bioequivalence assessment field.

On the optimization of Gaussian basis sets

NASA Astrophysics Data System (ADS)

Petersson, George A.; Zhong, Shijun; Montgomery, John A.; Frisch, Michael J.

2003-01-01

A new procedure for the optimization of the exponents, αj, of Gaussian basis functions, Ylm(ϑ,φ)rle-αjr2, is proposed and evaluated. The direct optimization of the exponents is hindered by the very strong coupling between these nonlinear variational parameters. However, expansion of the logarithms of the exponents in the orthonormal Legendre polynomials, Pk, of the index, j: ln αj=∑k=0kmaxAkPk((2j-2)/(Nprim-1)-1), yields a new set of well-conditioned parameters, Ak, and a complete sequence of well-conditioned exponent optimizations proceeding from the even-tempered basis set (kmax=1) to a fully optimized basis set (kmax=Nprim-1). The error relative to the exact numerical self-consistent field limit for a six-term expansion is consistently no more than 25% larger than the error for the completely optimized basis set. Thus, there is no need to optimize more than six well-conditioned variational parameters, even for the largest sets of Gaussian primitives.

Aiming for a holistic integrated service for men diagnosed with prostate cancer - Definitions of standards and skill sets for nurses and allied healthcare professionals.

PubMed

Lamb, Alastair D; Thompson, Sue; Kinsella, Netty; Gerbitz, Ingmar; Chapman, Elaine; Putt, Lisa; Bennett, Sophie; Thankappannair, Vineetha; Geoghegan, Lisa; Wright, Naomi; Stirton-Croft, Alison; Nixon, Penny; Styling, Andrew; Whitney, Diane; Hodgson, Lindsay; Punt, Lisa; Longmore, Jenny; Carter, Mike; Petch, Bill; Rimmer, Yvonne; Russell, Simon; Hughes-Davies, Luke; Mazhar, Danish; Shah, Nimish C; Gnanapragasam, Vincent J; Doble, Andrew; Bratt, Ola; Kastner, Christof

2017-08-01

To establish a comprehensive set of recommendations for the service structure and skill set of nurses and allied healthcare professionals in prostate cancer care. Using components of formal consensus methodology, a 30-member multidisciplinary panel produced 53 items for discussion relating to the provision of care for prostate cancer patients by specialist nurses and allied healthcare professionals. Items were developed by two rounds of email correspondence in which, first, items were generated and, second, items refined to form the basis of a consensus meeting which constituted the third round of review. The fourth and final round was an email review of the consensus output. The panel agreed on 33 items that were appropriate for recommendations to be made. These items were grouped under categories of "Environment" and "Patient Pathway" and included comments on training, leadership, communication and quality assessment as well as specific items related to prostate diagnosis clinics, radical treatment clinics and follow-up survivor groups. Specialist nurses and allied healthcare professionals play a vital role alongside urologists and oncologists to provide care to men with prostate cancer and their families. We present a set of standards and consensus recommendations for the roles and skill-set required for these practitioners to provide gold-standard prostate cancer care. These recommendations could form the basis for development of comprehensive integrated prostate cancer pathways in prostate cancer centres as well as providing guidance for any units treating men with prostate cancer. Copyright © 2017. Published by Elsevier Ltd.

A programmable optimization environment using the GAMESS-US and MERLIN/MCL packages. Applications on intermolecular interaction energies

NASA Astrophysics Data System (ADS)

Kalatzis, Fanis G.; Papageorgiou, Dimitrios G.; Demetropoulos, Ioannis N.

2006-09-01

The Merlin/MCL optimization environment and the GAMESS-US package were combined so as to offer an extended and efficient quantum chemistry optimization system, capable of implementing complex optimization strategies for generic molecular modeling problems. A communication and data exchange interface was established between the two packages exploiting all Merlin features such as multiple optimizers, box constraints, user extensions and a high level programming language. An important feature of the interface is its ability to perform dimer computations by eliminating the basis set superposition error using the counterpoise (CP) method of Boys and Bernardi. Furthermore it offers CP-corrected geometry optimizations using analytic derivatives. The unified optimization environment was applied to construct portions of the intermolecular potential energy surface of the weakly bound H-bonded complex C 6H 6-H 2O by utilizing the high level Merlin Control Language. The H-bonded dimer HF-H 2O was also studied by CP-corrected geometry optimization. The ab initio electronic structure energies were calculated using the 6-31G ** basis set at the Restricted Hartree-Fock and second-order Moller-Plesset levels, while all geometry optimizations were carried out using a quasi-Newton algorithm provided by Merlin. Program summaryTitle of program: MERGAM Catalogue identifier:ADYB_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADYB_v1_0 Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Computer for which the program is designed and others on which it has been tested: The program is designed for machines running the UNIX operating system. It has been tested on the following architectures: IA32 (Linux with gcc/g77 v.3.2.3), AMD64 (Linux with the Portland group compilers v.6.0), SUN64 (SunOS 5.8 with the Sun Workshop compilers v.5.2) and SGI64 (IRIX 6.5 with the MIPSpro compilers v.7.4) Installations: University of Ioannina, Greece Operating systems or monitors under which the program has been tested: UNIX Programming language used: ANSI C, ANSI Fortran-77 No. of lines in distributed program, including test data, etc.:11 282 No. of bytes in distributed program, including test data, etc.: 49 458 Distribution format: tar.gz Memory required to execute with typical data: Memory requirements mainly depend on the selection of a GAMESS-US basis set and the number of atoms No. of bits in a word: 32 No. of processors used: 1 Has the code been vectorized or parallelized?: no Nature of physical problem: Multidimensional geometry optimization is of great importance in any ab initio calculation since it usually is one of the most CPU-intensive tasks, especially on large molecular systems. For example, the geometric and energetic description of van der Waals and weakly bound H-bonded complexes requires the construction of related important portions of the multidimensional intermolecular potential energy surface (IPES). So the various held views about the nature of these bonds can be quantitatively tested. Method of solution: The Merlin/MCL optimization environment was interconnected with the GAMESS-US package to facilitate geometry optimization in quantum chemistry problems. The important portions of the IPES require the capability to program optimization strategies. The Merlin/MCL environment was used for the implementation of such strategies. In this work, a CP-corrected geometry optimization was performed on the HF-H 2O complex and an MCL program was developed to study portions of the potential energy surface of the C 6H 6-H 2O complex. Restrictions on the complexity of the problem: The Merlin optimization environment and the GAMESS-US package must be installed. The MERGAM interface requires GAMESS-US input files that have been constructed in Cartesian coordinates. This restriction occurs from a design-time requirement to not allow reorientation of atomic coordinates; this rule holds always true when applying the COORD = UNIQUE keyword in a GAMESS-US input file. Typical running time: It depends on the size of the molecular system, the size of the basis set and the method of electron correlation. Execution of the test run took approximately 5 min on a 2.8 GHz Intel Pentium CPU.

Accurate and balanced anisotropic Gaussian type orbital basis sets for atoms in strong magnetic fields.

PubMed

Zhu, Wuming; Trickey, S B

2017-12-28

In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic (B field) confinement. However, the best available a priori procedure for composing highly accurate AGTO sets for atoms in a strong B field [W. Zhu et al., Phys. Rev. A 90, 022504 (2014)] yields very large basis sets. Their size is problematical for use in any calculation with unfavorable computational cost scaling. Here we provide an alternative constructive procedure. It is based upon analysis of the underlying physics of atoms in B fields that allow identification of several principles for the construction of AGTO basis sets. Aided by numerical optimization and parameter fitting, followed by fine tuning of fitting parameters, we devise formulae for generating accurate AGTO basis sets in an arbitrary B field. For the hydrogen iso-electronic sequence, a set depends on B field strength, nuclear charge, and orbital quantum numbers. For multi-electron systems, the basis set formulae also include adjustment to account for orbital occupations. Tests of the new basis sets for atoms H through C (1 ≤ Z ≤ 6) and ions Li + , Be + , and B + , in a wide B field range (0 ≤ B ≤ 2000 a.u.), show an accuracy better than a few μhartree for single-electron systems and a few hundredths to a few mHs for multi-electron atoms. The relative errors are similar for different atoms and ions in a large B field range, from a few to a couple of tens of millionths, thereby confirming rather uniform accuracy across the nuclear charge Z and B field strength values. Residual basis set errors are two to three orders of magnitude smaller than the electronic correlation energies in multi-electron atoms, a signal of the usefulness of the new AGTO basis sets in correlated wavefunction or density functional calculations for atomic and molecular systems in an external strong B field.

Accurate and balanced anisotropic Gaussian type orbital basis sets for atoms in strong magnetic fields

NASA Astrophysics Data System (ADS)

Zhu, Wuming; Trickey, S. B.

2017-12-01

In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic (B field) confinement. However, the best available a priori procedure for composing highly accurate AGTO sets for atoms in a strong B field [W. Zhu et al., Phys. Rev. A 90, 022504 (2014)] yields very large basis sets. Their size is problematical for use in any calculation with unfavorable computational cost scaling. Here we provide an alternative constructive procedure. It is based upon analysis of the underlying physics of atoms in B fields that allow identification of several principles for the construction of AGTO basis sets. Aided by numerical optimization and parameter fitting, followed by fine tuning of fitting parameters, we devise formulae for generating accurate AGTO basis sets in an arbitrary B field. For the hydrogen iso-electronic sequence, a set depends on B field strength, nuclear charge, and orbital quantum numbers. For multi-electron systems, the basis set formulae also include adjustment to account for orbital occupations. Tests of the new basis sets for atoms H through C (1 ≤ Z ≤ 6) and ions Li+, Be+, and B+, in a wide B field range (0 ≤ B ≤ 2000 a.u.), show an accuracy better than a few μhartree for single-electron systems and a few hundredths to a few mHs for multi-electron atoms. The relative errors are similar for different atoms and ions in a large B field range, from a few to a couple of tens of millionths, thereby confirming rather uniform accuracy across the nuclear charge Z and B field strength values. Residual basis set errors are two to three orders of magnitude smaller than the electronic correlation energies in multi-electron atoms, a signal of the usefulness of the new AGTO basis sets in correlated wavefunction or density functional calculations for atomic and molecular systems in an external strong B field.

The application of midbond basis sets in efficient and accurate ab initio calculations on electron-deficient systems

NASA Astrophysics Data System (ADS)

Choi, Chu Hwan

2002-09-01

Ab initio chemistry has shown great promise in reproducing experimental results and in its predictive power. The many complicated computational models and methods seem impenetrable to an inexperienced scientist, and the reliability of the results is not easily interpreted. The application of midbond orbitals is used to determine a general method for use in calculating weak intermolecular interactions, especially those involving electron-deficient systems. Using the criteria of consistency, flexibility, accuracy and efficiency we propose a supermolecular method of calculation using the full counterpoise (CP) method of Boys and Bernardi, coupled with Moller-Plesset (MP) perturbation theory as an efficient electron-correlative method. We also advocate the use of the highly efficient and reliable correlation-consistent polarized valence basis sets of Dunning. To these basis sets, we add a general set of midbond orbitals and demonstrate greatly enhanced efficiency in the calculation. The H2-H2 dimer is taken as a benchmark test case for our method, and details of the computation are elaborated. Our method reproduces with great accuracy the dissociation energies of other previous theoretical studies. The added efficiency of extending the basis sets with conventional means is compared with the performance of our midbond-extended basis sets. The improvement found with midbond functions is notably superior in every case tested. Finally, a novel application of midbond functions to the BH5 complex is presented. The system is an unusual van der Waals complex. The interaction potential curves are presented for several standard basis sets and midbond-enhanced basis sets, as well as for two popular, alternative correlation methods. We report that MP theory appears to be superior to coupled-cluster (CC) in speed, while it is more stable than B3LYP, a widely-used density functional theory (DFT). Application of our general method yields excellent results for the midbond basis sets. Again they prove superior to conventional extended basis sets. Based on these results, we recommend our general approach as a highly efficient, accurate method for calculating weakly interacting systems.

Basis set limit and systematic errors in local-orbital based all-electron DFT

NASA Astrophysics Data System (ADS)

Blum, Volker; Behler, Jörg; Gehrke, Ralf; Reuter, Karsten; Scheffler, Matthias

2006-03-01

With the advent of efficient integration schemes,^1,2 numeric atom-centered orbitals (NAO's) are an attractive basis choice in practical density functional theory (DFT) calculations of nanostructured systems (surfaces, clusters, molecules). Though all-electron, the efficiency of practical implementations promises to be on par with the best plane-wave pseudopotential codes, while having a noticeably higher accuracy if required: Minimal-sized effective tight-binding like calculations and chemically accurate all-electron calculations are both possible within the same framework; non-periodic and periodic systems can be treated on equal footing; and the localized nature of the basis allows in principle for O(N)-like scaling. However, converging an observable with respect to the basis set is less straightforward than with competing systematic basis choices (e.g., plane waves). We here investigate the basis set limit of optimized NAO basis sets in all-electron calculations, using as examples small molecules and clusters (N2, Cu2, Cu4, Cu10). meV-level total energy convergence is possible using <=50 basis functions per atom in all cases. We also find a clear correlation between the errors which arise from underconverged basis sets, and the system geometry (interatomic distance). ^1 B. Delley, J. Chem. Phys. 92, 508 (1990), ^2 J.M. Soler et al., J. Phys.: Condens. Matter 14, 2745 (2002).

Basis set construction for molecular electronic structure theory: natural orbital and Gauss-Slater basis for smooth pseudopotentials.

PubMed

Petruzielo, F R; Toulouse, Julien; Umrigar, C J

2011-02-14

A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multiconfigurational self-consistent field calculation supplemented with primitive functions, chosen such that the asymptotics are appropriate for the potential of the system. Primitives are optimized for the homonuclear diatomic molecule to produce a balanced basis set. Two general features that facilitate this basis construction are demonstrated. First, weak coupling exists between the optimal exponents of primitives with different angular momenta. Second, the optimal primitive exponents for a chosen system depend weakly on the particular level of theory employed for optimization. The explicit case considered here is a basis set appropriate for the Burkatzki-Filippi-Dolg pseudopotentials. Since these pseudopotentials are finite at nuclei and have a Coulomb tail, the recently proposed Gauss-Slater functions are the appropriate primitives. Double- and triple-zeta bases are developed for elements hydrogen through argon. These new bases offer significant gains over the corresponding Burkatzki-Filippi-Dolg bases at various levels of theory. Using a Gaussian expansion of the basis functions, these bases can be employed in any electronic structure method. Quantum Monte Carlo provides an added benefit: expansions are unnecessary since the integrals are evaluated numerically.

Auxiliary basis sets for density-fitting second-order Møller-Plesset perturbation theory: weighted core-valence correlation consistent basis sets for the 4d elements Y-Pd.

PubMed

Hill, J Grant

2013-09-30

Auxiliary basis sets (ABS) specifically matched to the cc-pwCVnZ-PP and aug-cc-pwCVnZ-PP orbital basis sets (OBS) have been developed and optimized for the 4d elements Y-Pd at the second-order Møller-Plesset perturbation theory level. Calculation of the core-valence electron correlation energies for small to medium sized transition metal complexes demonstrates that the error due to the use of these new sets in density fitting is three to four orders of magnitude smaller than that due to the OBS incompleteness, and hence is considered negligible. Utilizing the ABSs in the resolution-of-the-identity component of explicitly correlated calculations is also investigated, where it is shown that i-type functions are important to produce well-controlled errors in both integrals and correlation energy. Benchmarking at the explicitly correlated coupled cluster with single, double, and perturbative triple excitations level indicates impressive convergence with respect to basis set size for the spectroscopic constants of 4d monofluorides; explicitly correlated double-ζ calculations produce results close to conventional quadruple-ζ, and triple-ζ is within chemical accuracy of the complete basis set limit. Copyright © 2013 Wiley Periodicals, Inc.

Effects of congruence between preferred and perceived learning environments in nursing education in Taiwan: a cross-sectional study

PubMed Central

Yeh, Ting-Kuang; Huang, Hsiu-Mei; Chan, Wing P; Chang, Chun-Yen

2016-01-01

Objective To investigate the effects of congruence between preferred and perceived learning environments on learning outcomes of nursing students. Setting A nursing course at a university in central Taiwan. Participants 124 Taiwanese nursing students enrolled in a 13-week problem-based Fundamental Nursing curriculum. Design and methods Students' preferred learning environment, perceptions about the learning environment and learning outcomes (knowledge, self-efficacy and attitudes) were assessed. On the basis of test scores measuring their preferred and perceived learning environments, students were assigned to one of two groups: a ‘preferred environment aligned with perceived learning environment’ group and a ‘preferred environment discordant with perceived learning environment’ group. Learning outcomes were analysed by group. Outcome measures Most participants preferred learning in a classroom environment that combined problem-based and lecture-based instruction. However, a mismatch of problem-based instruction with students' perceptions occurred. Learning outcomes were significantly better when students' perceptions of their instructional activities were congruent with their preferred learning environment. Conclusions As problem-based learning becomes a focus of educational reform in nursing, teachers need to be aware of students' preferences and perceptions of the learning environment. Teachers may also need to improve the match between an individual student's perception and a teacher's intention in the learning environment, and between the student's preferred and actual perceptions of the learning environment. PMID:27207620

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

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

Zhang, Gaigong; Lin, Lin, E-mail: linlin@math.berkeley.edu; Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynmanmore » forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Since the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H{sub 2} and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.« less

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

DOE PAGES

Zhang, Gaigong; Lin, Lin; Hu, Wei; ...

2017-01-27

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynmanmore » forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Sin ce the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H 2 and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.« less

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

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

Zhang, Gaigong; Lin, Lin; Hu, Wei

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynmanmore » forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Sin ce the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H 2 and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.« less

Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

NASA Astrophysics Data System (ADS)

Zhang, Gaigong; Lin, Lin; Hu, Wei; Yang, Chao; Pask, John E.

2017-04-01

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn-Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann-Feynman forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Since the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann-Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H2 and liquid Al-Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.

Benchmark of Ab Initio Bethe-Salpeter Equation Approach with Numeric Atom-Centered Orbitals

NASA Astrophysics Data System (ADS)

Liu, Chi; Kloppenburg, Jan; Kanai, Yosuke; Blum, Volker

The Bethe-Salpeter equation (BSE) approach based on the GW approximation has been shown to be successful for optical spectra prediction of solids and recently also for small molecules. We here present an all-electron implementation of the BSE using numeric atom-centered orbital (NAO) basis sets. In this work, we present benchmark of BSE implemented in FHI-aims for low-lying excitation energies for a set of small organic molecules, the well-known Thiel's set. The difference between our implementation (using an analytic continuation of the GW self-energy on the real axis) and the results generated by a fully frequency dependent GW treatment on the real axis is on the order of 0.07 eV for the benchmark molecular set. We study the convergence behavior to the complete basis set limit for excitation spectra, using a group of valence correlation consistent NAO basis sets (NAO-VCC-nZ), as well as for standard NAO basis sets for ground state DFT with extended augmentation functions (NAO+aug). The BSE results and convergence behavior are compared to linear-response time-dependent DFT, where excellent numerical convergence is shown for NAO+aug basis sets.

Kinetic balance and variational bounds failure in the solution of the Dirac equation in a finite Gaussian basis set

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.; Faegri, Knut, Jr.

1990-01-01

The paper investigates bounds failure in calculations using Gaussian basis sets for the solution of the one-electron Dirac equation for the 2p1/2 state of Hg(79+). It is shown that bounds failure indicates inadequacies in the basis set, both in terms of the exponent range and the number of functions. It is also shown that overrepresentation of the small component space may lead to unphysical results. It is concluded that it is important to use matched large and small component basis sets with an adequate size and exponent range.

Ab Initio and Analytic Intermolecular Potentials for Ar-CF₄

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

Vayner, Grigoriy; Alexeev, Yuri; Wang, Jiangping

2006-03-09

Ab initio calculations at the CCSD(T) level of theory are performed to characterize the Ar + CF ₄ intermolecular potential. Extensive calculations, with and without a correction for basis set superposition error (BSSE), are performed with the cc-pVTZ basis set. Additional calculations are performed with other correlation consistent (cc) basis sets to extrapolate the Ar---CF₄potential energy minimum to the complete basis set (CBS) limit. Both the size of the basis set and BSSE have substantial effects on the Ar + CF₄ potential. Calculations with the cc-pVTZ basis set and without a BSSE correction, appear to give a good representation ofmore » the potential at the CBS limit and with a BSSE correction. In addition, MP2 theory is found to give potential energies in very good agreement with those determined by the much higher level CCSD(T) theory. Two analytic potential energy functions were determined for Ar + CF₄by fitting the cc-pVTZ calculations both with and without a BSSE correction. These analytic functions were written as a sum of two body potentials and excellent fits to the ab initio potentials were obtained by representing each two body interaction as a Buckingham potential.« less

On the performance of large Gaussian basis sets for the computation of total atomization energies

NASA Technical Reports Server (NTRS)

Martin, J. M. L.

1992-01-01

The total atomization energies of a number of molecules have been computed using an augmented coupled-cluster method and (5s4p3d2f1g) and 4s3p2d1f) atomic natural orbital (ANO) basis sets, as well as the correlation consistent valence triple zeta plus polarization (cc-pVTZ) correlation consistent valence quadrupole zeta plus polarization (cc-pVQZ) basis sets. The performance of ANO and correlation consistent basis sets is comparable throughout, although the latter can result in significant CPU time savings. Whereas the inclusion of g functions has significant effects on the computed Sigma D(e) values, chemical accuracy is still not reached for molecules involving multiple bonds. A Gaussian-1 (G) type correction lowers the error, but not much beyond the accuracy of the G1 model itself. Using separate corrections for sigma bonds, pi bonds, and valence pairs brings down the mean absolute error to less than 1 kcal/mol for the spdf basis sets, and about 0.5 kcal/mol for the spdfg basis sets. Some conclusions on the success of the Gaussian-1 and Gaussian-2 models are drawn.

Worst-case space radiation environments for geocentric missions

NASA Technical Reports Server (NTRS)

Stassinopoulos, E. G.; Seltzer, S. M.

1976-01-01

Worst-case possible annual radiation fluences of energetic charged particles in the terrestrial space environment, and the resultant depth-dose distributions in aluminum, were calculated in order to establish absolute upper limits to the radiation exposure of spacecraft in geocentric orbits. The results are a concise set of data intended to aid in the determination of the feasibility of a particular mission. The data may further serve as guidelines in the evaluation of standard spacecraft components. Calculations were performed for each significant particle species populating or visiting the magnetosphere, on the basis of volume occupied by or accessible to the respective species. Thus, magnetospheric space was divided into five distinct regions using the magnetic shell parameter L, which gives the approximate geocentric distance (in earth radii) of a field line's equatorial intersect.

Narrative psychological content analysis as a tool for psychological status monitoring of crews in isolated, confined and extreme settings

NASA Astrophysics Data System (ADS)

Ehmann, B.; Balázs, L.; Fülöp, É.; Hargitai, R.; Kabai, P.; Péley, B.; Pólya, T.; Vargha, A.; László, J.

2011-05-01

This paper is about a pilot application of narrative psychological content analysis in the psychological status monitoring of Crew 71 of a space analog simulation environment, the Mars Desert Research Station (MDRS). Both the method and its theoretical framework, Scientific Narrative Psychology, are original developments by Hungarian psychologists [5] (László, 2008). The software was NooJ, a multilingual linguistic development environment [11] (Silberztein, 2008). Three measures were conceptualized and assessed: emotional status, team spirit and subjective physical comfort. The results showed the patterns of these three measures on a daily basis at group level, and allowed for detecting individual differences as well. The method is adaptable to languages involved in space psychology, e.g. Russian, French and German in addition to English.

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

Shirkov, Leonid; Makarewicz, Jan, E-mail: jama@amu.edu.pl

An ab initio intermolecular potential energy surface (PES) has been constructed for the benzene-krypton (BKr) van der Waals (vdW) complex. The interaction energy has been calculated at the coupled cluster level of theory with single, double, and perturbatively included triple excitations using different basis sets. As a result, a few analytical PESs of the complex have been determined. They allowed a prediction of the complex structure and its vibrational vdW states. The vibrational energy level pattern exhibits a distinct polyad structure. Comparison of the equilibrium structure, the dipole moment, and vibrational levels of BKr with their experimental counterparts has allowedmore » us to design an optimal basis set composed of a small Dunning’s basis set for the benzene monomer, a larger effective core potential adapted basis set for Kr and additional midbond functions. Such a basis set yields vibrational energy levels that agree very well with the experimental ones as well as with those calculated from the available empirical PES derived from the microwave spectra of the BKr complex. The basis proposed can be applied to larger complexes including Kr because of a reasonable computational cost and accurate results.« less

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

NASA Astrophysics Data System (ADS)

Oberhofer, Harald; Blumberger, Jochen

2010-12-01

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

Evaluation of the Volatility Basis-Set Approach for Modeling Primary and Secondary Organic Aerosol in the Mexico City Metropolitan Area

NASA Astrophysics Data System (ADS)

Tsimpidi, A. P.; Karydis, V. A.; Pandis, S. N.; Zavala, M.; Lei, W.; Molina, L. T.

2007-12-01

Anthropogenic air pollution is an increasingly serious problem for public health, agriculture, and global climate. Organic material (OM) contributes ~ 20-50% to the total fine aerosol mass at continental mid-latitudes. Although OM accounts for a large fraction of PM2.5 concentration worldwide, the contributions of primary and secondary organic aerosol have been difficult to quantify. In this study, new primary and secondary organic aerosol modules were added to PMCAMx, a three dimensional chemical transport model (Gaydos et al., 2007), for use with the SAPRC99 chemistry mechanism (Carter, 2000; ENVIRON, 2006) based on recent smog chamber studies (Robinson et al., 2007). The new modeling framework is based on the volatility basis-set approach (Lane et al., 2007): both primary and secondary organic components are assumed to be semivolatile and photochemically reactive and are distributed in logarithmically spaced volatility bins. The emission inventory, which uses as starting point the MCMA 2004 official inventory (CAM, 2006), is modified and the primary organic aerosol (POA) emissions are distributed by volatility based on dilution experiments (Robinson et al., 2007). Sensitivity tests where POA is considered as nonvolatile and POA and SOA as chemically reactive are also described. In all cases PMCAMx is applied in the Mexico City Metropolitan Area during March 2006. The modeling domain covers a 180x180x6 km region in the MCMA with 3x3 km grid resolution. The model predictions are compared with Aerodyne's Aerosol Mass Spectrometry (AMS) observations from the MILAGRO Campaign. References Robinson, A. L.; Donahue, N. M.; Shrivastava, M. K.; Weitkamp, E. A.; Sage, A. M.; Grieshop, A. P.; Lane, T. E.; Pandis, S. N.; Pierce, J. R., 2007. Rethinking organic aerosols: semivolatile emissions and photochemical aging. Science 315, 1259-1262. Gaydos, T. M.; Pinder, R. W.; Koo, B.; Fahey, K. M.; Pandis, S. N., 2007. Development and application of a three- dimensional aerosol chemical transport model, PMCAMx. Atmospheric Environment 41, 2594-2611. Carter, W.P.L., 2000. Programs and Files Implementing the SAPRC-99 Mechanism and its Associates Emissions Processing Procedures for Models-3 and Other Regional Models. January 31, 2000. http://pah.cert.ucr.edu/~carter/SAPRC99.htm. Environ, 2006. User's guide to the comprehensive air quality model with extensions (CAMx). Version 4.30. Report prepared by ENVIRON International Corporation, Novato, CA. Lane, T.E.; Donahue, N. M.; Pandis, S. N. 2007. Simulating Secondary Organic Aerosol Formation using the Votality Basis-Set Approach in a Chemical Transport Model, in preperation. CAM (Comision Ambiental Metropolitana) 2006: Inventario de Emisiones 2004 de la Zona Metropolitana del Valle de Mexico, Mexico. Robinson, A. L.; Donahue, N. M.; Shrivastava, M. K.; Weitkamp, E. A.; Sage, A. M.; Grieshop, A. P.; Lane, T. E.; Pandis, S. N.; Pierce, J. R., 2007. Rethinking organic aerosols: semivolatile emissions and photochemical aging. Science 315, 1259-1262.

Agent-Based Mapping of Credit Risk for Sustainable Microfinance

PubMed Central

Lee, Joung-Hun; Jusup, Marko; Podobnik, Boris; Iwasa, Yoh

2015-01-01

By drawing analogies with independent research areas, we propose an unorthodox framework for mapping microfinance credit risk---a major obstacle to the sustainability of lenders outreaching to the poor. Specifically, using the elements of network theory, we constructed an agent-based model that obeys the stylized rules of microfinance industry. We found that in a deteriorating economic environment confounded with adverse selection, a form of latent moral hazard may cause a regime shift from a high to a low loan payment probability. An after-the-fact recovery, when possible, required the economic environment to improve beyond that which led to the shift in the first place. These findings suggest a small set of measurable quantities for mapping microfinance credit risk and, consequently, for balancing the requirements to reasonably price loans and to operate on a fully self-financed basis. We illustrate how the proposed mapping works using a 10-year monthly data set from one of the best-known microfinance representatives, Grameen Bank in Bangladesh. Finally, we discuss an entirely new perspective for managing microfinance credit risk based on enticing spontaneous cooperation by building social capital. PMID:25945790

Agent-based mapping of credit risk for sustainable microfinance.

PubMed

Lee, Joung-Hun; Jusup, Marko; Podobnik, Boris; Iwasa, Yoh

2015-01-01

By drawing analogies with independent research areas, we propose an unorthodox framework for mapping microfinance credit risk--a major obstacle to the sustainability of lenders outreaching to the poor. Specifically, using the elements of network theory, we constructed an agent-based model that obeys the stylized rules of microfinance industry. We found that in a deteriorating economic environment confounded with adverse selection, a form of latent moral hazard may cause a regime shift from a high to a low loan payment probability. An after-the-fact recovery, when possible, required the economic environment to improve beyond that which led to the shift in the first place. These findings suggest a small set of measurable quantities for mapping microfinance credit risk and, consequently, for balancing the requirements to reasonably price loans and to operate on a fully self-financed basis. We illustrate how the proposed mapping works using a 10-year monthly data set from one of the best-known microfinance representatives, Grameen Bank in Bangladesh. Finally, we discuss an entirely new perspective for managing microfinance credit risk based on enticing spontaneous cooperation by building social capital.

42 CFR 415.170 - Conditions for payment on a fee schedule basis for physician services in a teaching setting.

Code of Federal Regulations, 2010 CFR

2010-10-01

... physician services in a teaching setting. 415.170 Section 415.170 Public Health CENTERS FOR MEDICARE... BY PHYSICIANS IN PROVIDERS, SUPERVISING PHYSICIANS IN TEACHING SETTINGS, AND RESIDENTS IN CERTAIN SETTINGS Physician Services in Teaching Settings § 415.170 Conditions for payment on a fee schedule basis...

Influence of the environment on performance of gross motor function in children with cerebral palsy.

PubMed

Fatudimu, Margaret Bukola

2012-01-01

Assessment and physiotherapy intervention for children with cerebral palsy (CP) are conventionally carried out in the hospital or clinic setting. However, the daily lives of these children include a variety of environmental settings in addition to the clinical setting. The objective of this study was therefore to explore the possible influence of the environment on motor function in children with CP. Purposively selected children with CP (n=107), ages 1 and 6 years with mean age of 2.1 years (SD 1.10 yrs), were involved in this study. The motor function of each child was assessed in the hospital and at their homes within a one-week interval, using the gross motor function measure (GMFM); this was done at the baseline and on a monthly basis for eight consecutive months. The paired t-test rank was computed to compare the overall GMFM score and each of the sub-domain scores measured in the clinic and at home. GMFM scores measured at home were significantly higher than those measured in the clinic and this pattern was also obtained for the sub-domains throughout the study period, suggesting that children performed gross motor functions better at their homes than in the clinic.

Effect of molecular environment on the vibrational dynamics of pyrimidine bases as analysed by NIS, optical spectroscopy and quantum mechanical force fields

NASA Astrophysics Data System (ADS)

Ghomi, M.; Aamouche, A.; Cadioli, B.; Berthier, G.; Grajcar, L.; Baron, M. H.

1997-06-01

A complete set of vibrational spectra, obtained from several spectroscopic techniques, i.e. neutron inelastic scattering (NIS), Raman scattering and infrared absorption (IR), has been used in order to assign the vibrational modes of pyrimidine bases (uracil, thymine, cytosine) and their N-deuterated species. The spectra of solid and aqueous samples allowed us to analyse the effects of hydrogen bonding in crystal and in solution. In a first step, to assign the observed vibrational modes, we have resorted to harmonic quantum mechanical force field, calculated at SCF + MP2 level using double-zeta 6-31G and D95V basis sets with non-standard exponents for d-orbital polarisation functions. In order to improve the agreement between the experimental results obtained in condensed phases and the calculated ones based on isolated molecules, the molecular force field has been scaled. In a second step, to estimate the effect of intermolecular interactions on the vibrational dynamics of pyrimidine bases, we have undertaken additional calculations with the density functional theory (DFT) method using B3LYP functionals and polarised 6-31G basis sets. Two theoretical models have been considered: 1. a uracil embedded in a dielectric continuum ( ɛ = 78), and 2. a uracil H-bonded to two water molecules (through N1 and N3 atoms).

Place Cell Networks in Pre-weanling Rats Show Associative Memory Properties from the Onset of Exploratory Behavior.

PubMed

Muessig, L; Hauser, J; Wills, T J; Cacucci, F

2016-08-01

Place cells are hippocampal pyramidal cells that are active when an animal visits a restricted area of the environment, and collectively their activity constitutes a neural representation of space. Place cell populations in the adult rat hippocampus display fundamental properties consistent with an associative memory network: the ability to 1) generate new and distinct spatial firing patterns when encountering novel spatial contexts or changes in sensory input ("remapping") and 2) reinstate previously stored firing patterns when encountering a familiar context, including on the basis of an incomplete/degraded set of sensory cues ("pattern completion"). To date, it is unknown when these spatial memory responses emerge during brain development. Here, we show that, from the age of first exploration (postnatal day 16) onwards, place cell populations already exhibit these key features: they generate new representations upon exposure to a novel context and can reactivate familiar representations on the basis of an incomplete set of sensory cues. These results demonstrate that, as early as exploratory behaviors emerge, and despite the absence of an adult-like grid cell network, the developing hippocampus processes incoming sensory information as an associative memory network. © The Author 2016. Published by Oxford University Press.

Developing authentic problems through lived experiences in nature

NASA Astrophysics Data System (ADS)

Gürel, Zeynep

2017-02-01

This study's main objective is to develop a theoretical and ontological basis for experimentation in contact with the real life, oriented to physics education. Physics is built upon the observation of nature, where our experience provides opportunity to deal with science in natural environment to those learners who have background in the very basics and essentials of physics. Physics in Nature course includes visiting and camping experiences situated in nature and organizing camp with educational purposes. The course has been integrated with indoor and outdoor settings interactively and the authentic problems, which have been taken from outdoor settings, have been brought into the class without well-defined structure (Ill-structured problems). Within the period of ten years, there were plethora of events and problems that would provide sufficient material for many researchers. Because every problem is an event and has a story. The philosophical event concept of Deleuze and Guattari has been used in the events of Physics in Nature courses. Post-qualitative research methodology has been used in order to put forward how to construct the relation between physics and nature and become the main problem in the physics in nature, thereby it has been the basis of the course and our academic research

Teamwork skills in actual, in situ, and in-center pediatric emergencies: performance levels across settings and perceptions of comparative educational impact.

PubMed

Couto, Thomaz Bittencourt; Kerrey, Benjamin T; Taylor, Regina G; FitzGerald, Michael; Geis, Gary L

2015-04-01

Pediatric emergencies require effective teamwork. These skills are developed and demonstrated in actual emergencies and in simulated environments, including simulation centers (in center) and the real care environment (in situ). Our aims were to compare teamwork performance across these settings and to identify perceived educational strengths and weaknesses between simulated settings. We hypothesized that teamwork performance in actual emergencies and in situ simulations would be higher than for in-center simulations. A retrospective, video-based assessment of teamwork was performed in an academic, pediatric level 1 trauma center, using the Team Emergency Assessment Measure (TEAM) tool (range, 0-44) among emergency department providers (physicians, nurses, respiratory therapists, paramedics, patient care assistants, and pharmacists). A survey-based, cross-sectional assessment was conducted to determine provider perceptions regarding simulation training. One hundred thirty-two videos, 44 from each setting, were reviewed. Mean total TEAM scores were similar and high in all settings (31.2 actual, 31.1 in situ, and 32.3 in-center, P = 0.39). Of 236 providers, 154 (65%) responded to the survey. For teamwork training, in situ simulation was considered more realistic (59% vs. 10%) and more effective (45% vs. 15%) than in-center simulation. In a video-based study in an academic pediatric institution, ratings of teamwork were relatively high among actual resuscitations and 2 simulation settings, substantiating the influence of simulation-based training on instilling a culture of communication and teamwork. On the basis of survey results, providers favored the in situ setting for teamwork training and suggested an expansion of our existing in situ program.

40 CFR 228.15 - Dumping sites designated on a final basis.

Code of Federal Regulations, 2014 CFR

2014-07-01

... 40 Protection of Environment 25 2014-07-01 2014-07-01 false Dumping sites designated on a final basis. 228.15 Section 228.15 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) OCEAN DUMPING CRITERIA FOR THE MANAGEMENT OF DISPOSAL SITES FOR OCEAN DUMPING § 228.15 Dumping sites designated on a final basis. (a)(1) The sites...

40 CFR 228.15 - Dumping sites designated on a final basis.

Code of Federal Regulations, 2013 CFR

2013-07-01

... 40 Protection of Environment 26 2013-07-01 2013-07-01 false Dumping sites designated on a final basis. 228.15 Section 228.15 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) OCEAN DUMPING CRITERIA FOR THE MANAGEMENT OF DISPOSAL SITES FOR OCEAN DUMPING § 228.15 Dumping sites designated on a final basis. (a)(1) The sites...

40 CFR 228.15 - Dumping sites designated on a final basis.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 24 2010-07-01 2010-07-01 false Dumping sites designated on a final basis. 228.15 Section 228.15 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) OCEAN DUMPING CRITERIA FOR THE MANAGEMENT OF DISPOSAL SITES FOR OCEAN DUMPING § 228.15 Dumping sites designated on a final basis. (a)(1) The sites...

40 CFR 228.15 - Dumping sites designated on a final basis.

Code of Federal Regulations, 2012 CFR

2012-07-01

... 40 Protection of Environment 26 2012-07-01 2011-07-01 true Dumping sites designated on a final basis. 228.15 Section 228.15 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) OCEAN DUMPING CRITERIA FOR THE MANAGEMENT OF DISPOSAL SITES FOR OCEAN DUMPING § 228.15 Dumping sites designated on a final basis. (a)(1) The sites...

Projected Hybrid Orbitals: A General QM/MM Method

PubMed Central

2015-01-01

A projected hybrid orbital (PHO) method was described to model the covalent boundary in a hybrid quantum mechanical and molecular mechanical (QM/MM) system. The PHO approach can be used in ab initio wave function theory and in density functional theory with any basis set without introducing system-dependent parameters. In this method, a secondary basis set on the boundary atom is introduced to formulate a set of hybrid atomic orbtials. The primary basis set on the boundary atom used for the QM subsystem is projected onto the secondary basis to yield a representation that provides a good approximation to the electron-withdrawing power of the primary basis set to balance electronic interactions between QM and MM subsystems. The PHO method has been tested on a range of molecules and properties. Comparison with results obtained from QM calculations on the entire system shows that the present PHO method is a robust and balanced QM/MM scheme that preserves the structural and electronic properties of the QM region. PMID:25317748

A novel Gaussian-Sinc mixed basis set for electronic structure calculations

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

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 definablemore » 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.« less

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

Hill, J. Grant, E-mail: grant.hill@sheffield.ac.uk, E-mail: kipeters@wsu.edu; Peterson, Kirk A., E-mail: grant.hill@sheffield.ac.uk, E-mail: kipeters@wsu.edu

New correlation consistent basis sets, cc-pVnZ-PP-F12 (n = D, T, Q), for all the post-d main group elements Ga–Rn have been optimized for use in explicitly correlated F12 calculations. The new sets, which include not only orbital basis sets but also the matching auxiliary sets required for density fitting both conventional and F12 integrals, are designed for correlation of valence sp, as well as the outer-core d electrons. The basis sets are constructed for use with the previously published small-core relativistic pseudopotentials of the Stuttgart-Cologne variety. Benchmark explicitly correlated coupled-cluster singles and doubles with perturbative triples [CCSD(T)-F12b] calculations of themore » spectroscopic properties of numerous diatomic molecules involving 4p, 5p, and 6p elements have been carried out and compared to the analogous conventional CCSD(T) results. In general the F12 results obtained with a n-zeta F12 basis set were comparable to conventional aug-cc-pVxZ-PP or aug-cc-pwCVxZ-PP basis set calculations obtained with x = n + 1 or even x = n + 2. The new sets used in CCSD(T)-F12b calculations are particularly efficient at accurately recovering the large correlation effects of the outer-core d electrons.« less

Bread wheat progenitors: Aegilops tauschii (DD genome) and Triticum dicoccoides (AABB genome) reveal differential antioxidative response under water stress.

PubMed

Suneja, Yadhu; Gupta, Anil Kumar; Bains, Navtej Singh

2017-01-01

Antioxidant enzymes are known to play a significant role in scavenging reactive oxygen species and maintaining cellular homeostasis. Activity of four antioxidant enzymes viz., superoxide dismutase (SOD), catalase (CAT), ascorbate peroxidase (APX) and glutathione reductase (GR) was examined in the flag leaves of nine Aegilops tauschii and three Triticum dicoccoides accessions along with two bread wheat cultivars under irrigated and rain-fed conditions. These accessions were shortlisted from a larger set on the basis of field performance for a set of morpho-physiological traits. At anthesis, significant differences were observed in enzyme activities in two environments. A 45% elevation in average GR activity was observed under rain-fed conditions. Genotypic variation was evident within each environment as well as in terms of response to stress environment. Aegilops tauschii accession 3769 (86% increase in SOD, 41% in CAT, 72% in APX, 48% in GR activity) and acc. 14096 (37% increase in SOD, 32% CAT, 25% APX, 42% GR) showed up-regulation in the activity of all the four studied antioxidant enzymes. Aegilops tauschii accessions-9809, 14189 and 14113 also seemed to have strong induction mechanism as elevated activity of at least three enzymes was observed in them under rain-fed conditions. T. dicoccoides , on the other hand, maintained active antioxidative machinery under irrigated condition with relatively lower induction under stress. A significant positive correlation (r = 0.760) was identified between change in the activity of CAT and GR under stress. Changes in plant height, spike length and grain weight were recorded under stress and non-stress conditions on the basis of which a cumulative tolerance index was deduced and accessions were ranked for drought tolerance. Overall, Ae. tauschii accession 3769, 14096, 14113 (DD-genome) and T. dicoccoides accession 7054 (AABB-genome) may be used as donors to combine beneficial stress adaptive traits of all the three sub-genomes into a synthetic hexaploid for improving wheat for water stress conditions.

Comparison of fMRI analysis methods for heterogeneous BOLD responses in block design studies

PubMed Central

Bernal-Casas, David; Fang, Zhongnan; Lee, Jin Hyung

2017-01-01

A large number of fMRI studies have shown that the temporal dynamics of evoked BOLD responses can be highly heterogeneous. Failing to model heterogeneous responses in statistical analysis can lead to significant errors in signal detection and characterization and alter the neurobiological interpretation. However, to date it is not clear that, out of a large number of options, which methods are robust against variability in the temporal dynamics of BOLD responses in block-design studies. Here, we used rodent optogenetic fMRI data with heterogeneous BOLD responses and simulations guided by experimental data as a means to investigate different analysis methods’ performance against heterogeneous BOLD responses. Evaluations are carried out within the general linear model (GLM) framework and consist of standard basis sets as well as independent component analysis (ICA). Analyses show that, in the presence of heterogeneous BOLD responses, conventionally used GLM with a canonical basis set leads to considerable errors in the detection and characterization of BOLD responses. Our results suggest that the 3rd and 4th order gamma basis sets, the 7th to 9th order finite impulse response (FIR) basis sets, the 5th to 9th order B-spline basis sets, and the 2nd to 5th order Fourier basis sets are optimal for good balance between detection and characterization, while the 1st order Fourier basis set (coherence analysis) used in our earlier studies show good detection capability. ICA has mostly good detection and characterization capabilities, but detects a large volume of spurious activation with the control fMRI data. PMID:27993672

Genomic Bayesian functional regression models with interactions for predicting wheat grain yield using hyper-spectral image data.

PubMed

Montesinos-López, Abelardo; Montesinos-López, Osval A; Cuevas, Jaime; Mata-López, Walter A; Burgueño, Juan; Mondal, Sushismita; Huerta, Julio; Singh, Ravi; Autrique, Enrique; González-Pérez, Lorena; Crossa, José

2017-01-01

Modern agriculture uses hyperspectral cameras that provide hundreds of reflectance data at discrete narrow bands in many environments. These bands often cover the whole visible light spectrum and part of the infrared and ultraviolet light spectra. With the bands, vegetation indices are constructed for predicting agronomically important traits such as grain yield and biomass. However, since vegetation indices only use some wavelengths (referred to as bands), we propose using all bands simultaneously as predictor variables for the primary trait grain yield; results of several multi-environment maize (Aguate et al. in Crop Sci 57(5):1-8, 2017) and wheat (Montesinos-López et al. in Plant Methods 13(4):1-23, 2017) breeding trials indicated that using all bands produced better prediction accuracy than vegetation indices. However, until now, these prediction models have not accounted for the effects of genotype × environment (G × E) and band × environment (B × E) interactions incorporating genomic or pedigree information. In this study, we propose Bayesian functional regression models that take into account all available bands, genomic or pedigree information, the main effects of lines and environments, as well as G × E and B × E interaction effects. The data set used is comprised of 976 wheat lines evaluated for grain yield in three environments (Drought, Irrigated and Reduced Irrigation). The reflectance data were measured in 250 discrete narrow bands ranging from 392 to 851 nm (nm). The proposed Bayesian functional regression models were implemented using two types of basis: B-splines and Fourier. Results of the proposed Bayesian functional regression models, including all the wavelengths for predicting grain yield, were compared with results from conventional models with and without bands. We observed that the models with B × E interaction terms were the most accurate models, whereas the functional regression models (with B-splines and Fourier basis) and the conventional models performed similarly in terms of prediction accuracy. However, the functional regression models are more parsimonious and computationally more efficient because the number of beta coefficients to be estimated is 21 (number of basis), rather than estimating the 250 regression coefficients for all bands. In this study adding pedigree or genomic information did not increase prediction accuracy.

Conventional and Explicitly Correlated ab Initio Benchmark Study on Water Clusters: Revision of the BEGDB and WATER27 Data Sets.

PubMed

Manna, Debashree; Kesharwani, Manoj K; Sylvetsky, Nitai; Martin, Jan M L

2017-07-11

Benchmark ab initio energies for BEGDB and WATER27 data sets have been re-examined at the MP2 and CCSD(T) levels with both conventional and explicitly correlated (F12) approaches. The basis set convergence of both conventional and explicitly correlated methods has been investigated in detail, both with and without counterpoise corrections. For the MP2 and CCSD-MP2 contributions, rapid basis set convergence observed with explicitly correlated methods is compared to conventional methods. However, conventional, orbital-based calculations are preferred for the calculation of the (T) term, since it does not benefit from F12. CCSD(F12*) converges somewhat faster with the basis set than CCSD-F12b for the CCSD-MP2 term. The performance of various DFT methods is also evaluated for the BEGDB data set, and results show that Head-Gordon's ωB97X-V and ωB97M-V functionals outperform all other DFT functionals. Counterpoise-corrected DSD-PBEP86 and raw DSD-PBEPBE-NL also perform well and are close to MP2 results. In the WATER27 data set, the anionic (deprotonated) water clusters exhibit unacceptably slow basis set convergence with the regular cc-pVnZ-F12 basis sets, which have only diffuse s and p functions. To overcome this, we have constructed modified basis sets, denoted aug-cc-pVnZ-F12 or aVnZ-F12, which have been augmented with diffuse functions on the higher angular momenta. The calculated final dissociation energies of BEGDB and WATER27 data sets are available in the Supporting Information. Our best calculated dissociation energies can be reproduced through n-body expansion, provided one pushes to the basis set and electron correlation limit for the two-body term; for the three-body term, post-MP2 contributions (particularly CCSD-MP2) are important for capturing the three-body dispersion effects. Terms beyond four-body can be adequately captured at the MP2-F12 level.

The Natural Hospital Environment: a Socio-Technical-Material perspective.

PubMed

Fernando, Juanita; Dawson, Linda

2014-02-01

This paper introduces two concepts into analyses of information security and hospital-based information systems-- a Socio-Technical-Material theoretical framework and the Natural Hospital Environment. The research is grounded in a review of pertinent literature with previously published Australian (Victoria) case study data to analyse the way clinicians work with privacy and security in their work. The analysis was sorted into thematic categories, providing the basis for the Natural Hospital Environment and Socio-Technical-Material framework theories discussed here. Natural Hospital Environments feature inadequate yet pervasive computer use, aural privacy shortcomings, shared workspace, meagre budgets, complex regulation that hinders training outcomes and out-dated infrastructure and are highly interruptive. Working collaboratively in many cases, participants found ways to avoid or misuse security tools, such as passwords or screensavers for patient care. Workgroup infrastructure was old, architecturally limited, haphazard in some instances, and was less useful than paper handover sheets to ensure the quality of patient care outcomes. Despite valiant efforts by some participants, they were unable to control factors influencing the privacy of patient health information in public hospital settings. Future improvements to hospital-based organisational frameworks for e-health can only be made when there is an improved understanding of the Socio-Technical-Material theoretical framework and Natural Hospital Environment contexts. Aspects within control of clinicians and administrators can be addressed directly although some others are beyond their control. An understanding and acknowledgement of these issues will benefit the management and planning of improved and secure hospital settings. Copyright © 2013 Elsevier Ireland Ltd. All rights reserved.

On the Use of a Mixed Gaussian/Finite-Element Basis Set for the Calculation of Rydberg States

NASA Technical Reports Server (NTRS)

Thuemmel, Helmar T.; Langhoff, Stephen (Technical Monitor)

1996-01-01

Configuration-interaction studies are reported for the Rydberg states of the helium atom using mixed Gaussian/finite-element (GTO/FE) one particle basis sets. Standard Gaussian valence basis sets are employed, like those, used extensively in quantum chemistry calculations. It is shown that the term values for high-lying Rydberg states of the helium atom can be obtained accurately (within 1 cm -1), even for a small GTO set, by augmenting the n-particle space with configurations, where orthonormalized interpolation polynomials are singly occupied.

Perturbation corrections to Koopmans' theorem. V - A study with large basis sets

NASA Technical Reports Server (NTRS)

Chong, D. P.; Langhoff, S. R.

1982-01-01

The vertical ionization potentials of N2, F2 and H2O were calculated by perturbation corrections to Koopmans' theorem using six different basis sets. The largest set used includes several sets of polarization functions. Comparison is made with measured values and with results of computations using Green's functions.

A new basis set for molecular bending degrees of freedom.

PubMed

Jutier, Laurent

2010-07-21

We present a new basis set as an alternative to Legendre polynomials for the variational treatment of bending vibrational degrees of freedom in order to highly reduce the number of basis functions. This basis set is inspired from the harmonic oscillator eigenfunctions but is defined for a bending angle in the range theta in [0:pi]. The aim is to bring the basis functions closer to the final (ro)vibronic wave functions nature. Our methodology is extended to complicated potential energy surfaces, such as quasilinearity or multiequilibrium geometries, by using several free parameters in the basis functions. These parameters allow several density maxima, linear or not, around which the basis functions will be mainly located. Divergences at linearity in integral computations are resolved as generalized Legendre polynomials. All integral computations required for the evaluation of molecular Hamiltonian matrix elements are given for both discrete variable representation and finite basis representation. Convergence tests for the low energy vibronic states of HCCH(++), HCCH(+), and HCCS are presented.

Maternal environment affects the genetic basis of seed dormancy in Arabidopsis thaliana.

PubMed

Postma, Froukje M; Ågren, Jon

2015-02-01

The genetic basis of seed dormancy, a key life history trait important for adaptive evolution in plant populations, has yet been studied only using seeds produced under controlled conditions in greenhouse environments. However, dormancy is strongly affected by maternal environmental conditions, and interactions between seed genotype and maternal environment have been reported. Consequently, the genetic basis of dormancy of seeds produced under natural field conditions remains unclear. We examined the effect of maternal environment on the genetic architecture of seed dormancy using a recombinant inbred line (RIL) population derived from a cross between two locally adapted populations of Arabidopsis thaliana from Italy and Sweden. We mapped quantitative trait loci (QTL) for dormancy of seeds produced in the greenhouse and at the native field sites of the parental genotypes. The Italian genotype produced seeds with stronger dormancy at fruit maturation than did the Swedish genotype in all three environments, and the maternal field environments induced higher dormancy levels compared to the greenhouse environment in both genotypes. Across the three maternal environments, a total of nine dormancy QTL were detected, three of which were only detected among seeds matured in the field, and six of which showed significant QTL × maternal environment interactions. One QTL had a large effect on dormancy across all three environments and colocalized with the candidate gene DOG1. Our results demonstrate the importance of studying the genetic basis of putatively adaptive traits under relevant conditions. © 2015 John Wiley & Sons Ltd.

Nonlocal screening in metal surfaces

NASA Technical Reports Server (NTRS)

Krotscheck, E.; Kohn, W.

1986-01-01

Due to the effect of the nonuniform environment on the static screening of the Coulomb potential, the local-density approximation for the particle-hole interaction is found to be inadequate to determine the surface energy of simple metals. Use of the same set of single-particle states, and thus the same one-body density and the same work function, has eliminated the single-electron states in favor of the structure of the short-ranged correlations as the basis of this effect. A posteriori simplifications of the Fermi hypernetted-chain theory may be found to allow the same calculational accuracy with simpler computational tools.

Understanding doctors' ethical challenges as role virtue conflicts.

PubMed

McDougall, Rosalind

2013-01-01

This paper argues that doctors' ethical challenges can be usefully conceptualised as role virtue conflicts. The hospital environment requires doctors to be simultaneously good doctors, good team members, good learners and good employees. I articulate a possible set of role virtues for each of these four roles, as a basis for a virtue ethics approach to analysing doctors' ethical challenges. Using one junior doctor's story, I argue that understanding doctors' ethical challenges as role virtue conflicts enables recognition of important moral considerations that are overlooked by other approaches to ethical analysis. © 2011 Blackwell Publishing Ltd.

Determination of the real structure of artificial and natural opals on the basis of three-dimensional reconstructions of reciprocal space

NASA Astrophysics Data System (ADS)

Eliseev, A. A.; Gorozhankin, D. F.; Napolskii, K. S.; Petukhov, A. V.; Sapoletova, N. A.; Vasilieva, A. V.; Grigoryeva, N. A.; Mistonov, A. A.; Byelov, D. V.; Bouwman, W. G.; Kvashnina, K. O.; Chernyshov, D. Yu.; Bosak, A. A.; Grigoriev, S. V.

2009-10-01

The distribution of the scattering intensity in the reciprocal space for natural and artificial opals has been reconstructed from a set of small-angle X-ray diffraction patterns. The resulting three-dimensional intensity maps are used to analyze the defect structure of opals. The structure of artificial opals can be satisfactorily described in the Wilson probability model with the prevalence of layers in the fcc environment. The diffraction patterns observed for a natural opal confirm the presence of sufficiently long unequally occupied fcc domains.

Pathway to social justice: research on human rights and gender-based violence in a Rwandan refugee cAMP.

PubMed

Pavlish, Carol; Ho, Anita

2009-01-01

Gender-based violence persists in postconflict settings. Implementing an ethnographic study with Congolese refugees in Rwanda, we investigated community perspectives on justice and human rights. As core concepts, participants described the right to equal value as human beings and the corresponding responsibility to respect human rights as the basis for justice. Three factors that impede human rights include cultural ideology, social distance, and lack of a rights-enabling environment. Men described gender similarities while women emphasized gender differences in human rights. Ecological perspectives and rights-based approaches to achieving social justice seem warranted.

Bottom Backscattering Strengths Measured in Shallow and Deep Water

DTIC Science & Technology

2017-01-18

basically the same experimental set up (Fig. 2-1) as the BBS experiments that form the basis of the shallow-water portion of this report1. Their dates...6 experiments in 5 distinct environments from 1993 to 2005. This report presents the BBS results from these experiments , as well as empirical fits...Test Operations…………………………………………………………..50 B Measured Bottom Backscattering Strengths…………………...……..50 7 CROSS- EXPERIMENT EPL-FIT VALUES (SHALLOW

Pollution pathways of pharmaceutical residues in the aquatic environment on the island of Mallorca, Spain.

PubMed

Rodríguez-Navas, Carlos; Björklund, Erland; Bak, Søren A; Hansen, Martin; Krogh, Kristine A; Maya, Fernando; Forteza, Rafael; Cerdà, Víctor

2013-07-01

This work determines the principal environmental pollution pathways of pharmaceuticals on the island of Mallorca (Spain). The evaluation was made on the basis of the quantification of pharmaceutical residues by liquid chromatography-tandem mass spectrometry in several environmental water samples, including wastewater-treatment plant effluents, municipal solid waste landfill leachates, groundwater (GW), and marine water. An overall set of 19 pharmaceuticals has been identified in the environment of the 27 human pharmaceuticals investigated in this study. WWTP effluents are the main source of discharge of the pharmaceuticals into the aquatic environment. The data indicate that reuse of treated domestic wastewater for irrigation (which supplies some 30 % of the total water demand in Mallorca) contributes to the contamination of GW. In addition, leaching from landfills is identified as another, but minor, possible source of introduction of pharmaceuticals to GW aquifers. Finally, WWTP effluents ending in the Mediterranean Sea, primarily highly urbanized coastal areas, cause pharmaceutical residues to occur in marine water bodies.

Environmental statistics and optimal regulation

NASA Astrophysics Data System (ADS)

Sivak, David; Thomson, Matt

2015-03-01

The precision with which an organism can detect its environment, and the timescale for and statistics of environmental change, will affect the suitability of different strategies for regulating protein levels in response to environmental inputs. We propose a general framework--here applied to the enzymatic regulation of metabolism in response to changing nutrient concentrations--to predict the optimal regulatory strategy given the statistics of fluctuations in the environment and measurement apparatus, and the costs associated with enzyme production. We find: (i) relative convexity of enzyme expression cost and benefit influences the fitness of thresholding or graded responses; (ii) intermediate levels of measurement uncertainty call for a sophisticated Bayesian decision rule; and (iii) in dynamic contexts, intermediate levels of uncertainty call for retaining memory of the past. Statistical properties of the environment, such as variability and correlation times, set optimal biochemical parameters, such as thresholds and decay rates in signaling pathways. Our framework provides a theoretical basis for interpreting molecular signal processing algorithms and a classification scheme that organizes known regulatory strategies and may help conceptualize heretofore unknown ones.

Whole lot of parts: stress in extreme environments.

PubMed

Steel, G Daniel

2005-06-01

Stress has been a central interest for researchers of human behavior in extreme and unusual environments and also for those who are responsible for planning and carrying out expeditions involving such environments. This paper compares the actuarial and case study methods for predicting reactions to stress. Actuarial studies are useful, but do not tap enough variables to allow us to predict how a specific individual will cope with the rigors of an individual mission. Case histories provide a wealth of detail, but few investigators understand the challenges of properly applying this method. This study reviews some of the strengths and weaknesses of the actuarial and case history methods, and presents a four celled taxonomy of stress based on method (actuarial and case history) and effects (distress and eustress). For both research and operational purposes, the person, the setting, and time should not be considered independently; rather, it is an amalgam of these variables that provides the proper basis of analysis.

Mainstreaming environment and sustainability: an analysis of a master's in environmental science and a tree-planting project at Chancellor College, University of Malawi

NASA Astrophysics Data System (ADS)

Chiotha, Sosten S.

2010-06-01

In 2004, Mainstreaming Environment and Sustainability in African Universities (MESA) was formally launched by UNEP, UNESCO and the Association of African Universities. This paper sets the stage for a critical analysis of ESD by reviewing historical perspectives of conservation in Africa as a means of appreciating the need for African universities to mainstream both environmental concerns and those relating to sustainability. Two case studies from Chancellor College, University of Malawi are discussed to illustrate that good practice in mainstreaming environment and sustainability requires challenges to be refined and knowledge to be extended on an ongoing basis. To analyse the reorientation of the curriculum for Education for Sustainable Development (ESD), the paper examines the introduction of an Environmental Science Master's programme at the college and notes how environmental issues are covered. The article also looks at the college's tree-planting programme in terms of the training, research and outreach involved.

Radiation protection of people and the environment: developing a common approach.

PubMed

Pentreath, R J

2002-03-01

The problem with the current ICRP system of radiation protection, particularly for regulators, is that it fails to differentiate between the application of justification and optimisation to people in the circumstances of medical care or as part of a workforce, compared with their application to members of the general public in an environmental setting; plus the fact that it also fails to address the issue of potential impacts on the rest of the environment in any meaningful way. But if these deficiencies are to be addressed, it will be essential to consider how protection of both people and the living environment can be achieved within a broad philosophical framework, using complementary approaches, based on the same underlying scientific knowledge. This paper briefly examines some of these issues, and offers some suggestions for developing a common, or even a combined, approach. It draws upon recent suggestions made by the ICRP itself with regard to radiological protection, plus current activities-on several fronts-to provide an explicit basis for environmental protection.

Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets

NASA Astrophysics Data System (ADS)

Hill, J. Grant; Peterson, Kirk A.; Knizia, Gerald; Werner, Hans-Joachim

2009-11-01

Accurate extrapolation to the complete basis set (CBS) limit of valence correlation energies calculated with explicitly correlated MP2-F12 and CCSD(T)-F12b methods have been investigated using a Schwenke-style approach for molecules containing both first and second row atoms. Extrapolation coefficients that are optimal for molecular systems containing first row elements differ from those optimized for second row analogs, hence values optimized for a combined set of first and second row systems are also presented. The new coefficients are shown to produce excellent results in both Schwenke-style and equivalent power-law-based two-point CBS extrapolations, with the MP2-F12/cc-pV(D,T)Z-F12 extrapolations producing an average error of just 0.17 mEh with a maximum error of 0.49 for a collection of 23 small molecules. The use of larger basis sets, i.e., cc-pV(T,Q)Z-F12 and aug-cc-pV(Q,5)Z, in extrapolations of the MP2-F12 correlation energy leads to average errors that are smaller than the degree of confidence in the reference data (˜0.1 mEh). The latter were obtained through use of very large basis sets in MP2-F12 calculations on small molecules containing both first and second row elements. CBS limits obtained from optimized coefficients for conventional MP2 are only comparable to the accuracy of the MP2-F12/cc-pV(D,T)Z-F12 extrapolation when the aug-cc-pV(5+d)Z and aug-cc-pV(6+d)Z basis sets are used. The CCSD(T)-F12b correlation energy is extrapolated as two distinct parts: CCSD-F12b and (T). While the CCSD-F12b extrapolations with smaller basis sets are statistically less accurate than those of the MP2-F12 correlation energies, this is presumably due to the slower basis set convergence of the CCSD-F12b method compared to MP2-F12. The use of larger basis sets in the CCSD-F12b extrapolations produces correlation energies with accuracies exceeding the confidence in the reference data (also obtained in large basis set F12 calculations). It is demonstrated that the use of the 3C(D) Ansatz is preferred for MP2-F12 CBS extrapolations. Optimal values of the geminal Slater exponent are presented for the diagonal, fixed amplitude Ansatz in MP2-F12 calculations, and these are also recommended for CCSD-F12b calculations.

Impact assessments of water allocation on water environment of river network: Method and application

NASA Astrophysics Data System (ADS)

Wang, Qinggai; Wang, Yaping; Lu, Xuchuan; Jia, Peng; Zhang, Beibei; Li, Chen; Li, Sa; Li, Shibei

2018-02-01

Two types of water allocation scenarios were proposed for reasonably utilizing water resources and improving water quality in a two-river network in Tongzhou District. Water circulation and quality were selected as two important indexes to evaluate the two scenario. Meanwhile, one-dimensional water amount and quality model was set up on the basis of the MIKE11 model to compare the two scenarios in terms of improving water environment. The results showed that both scenarios changed the hydrodynamic conditions, and consequently the river flow reached 0.05 m/s or higher in the central part of river stream. In addition, we also found that the two plans have similar effects on water quality, with first scenario producing larger area of water class III and IV than the second scenario.

Finite element analysis and performance study of switched reluctance generator

NASA Astrophysics Data System (ADS)

Zhang, Qianhan; Guo, Yingjun; Xu, Qi; Yu, Xiaoying; Guo, Yajie

2017-03-01

Analyses a three-phase 12/8 switched reluctance generator (SRG) which is based on its structure and performance principle. The initial size data were calculated by MathCAD, and the simulation model was set up in the ANSOFT software environment with the maximum efficiency and the maximum output power as the main reference parameters. The outer diameter of the stator and the inner diameter of the rotor were parameterized. The static magnetic field distribution, magnetic flux, magnetic energy, torque, inductance characteristics, back electromotive force and phase current waveform of SRG is obtained by analyzing the static magnetic field and the steady state motion of two-dimensional transient magnetic field in ANSOFT environment. Finally, the experimental data of the prototype are compared with the simulation results, which provide a reliable basis for the design and research of SRG wind turbine system.

Analysis on the impact of FBG reflectance spectrum with different optical fiber connection in vacuum thermal environment

NASA Astrophysics Data System (ADS)

Zhang, Jingchuan; Zhang, Wen; Lv, Jianfeng; Liang, Shuo; Wang, Lei; Li, Xiyuan

2018-01-01

To satisfy the application of fiber grating sensor technology in high vacuum thermal environment, FBG on sleeve compactly single model fiber with two typical different kind of connection such as fiber splicing and optical fiber connector are researched. Influence of the different connection to the characteristic of FBG reflectance spectrum in high vacuum thermal environment is analyzed and verified. First, experimental program of influence on FBG reflection spectrum characteristics is designed. Then, a hardware-in-the-loop detection platform is set up. Finally, the influence of temperature and vacuum on the reflection peak power of FBG with two typical different connections under high vacuum thermal environment is studied and verified. Experimental results indicate that: when vacuum varied from normal pressure to 10-4Pa level and then return to normal pressure, temperature of two different single-mode optical fiber connection dropped to -196 °C from room temperature and then returned to room temperature, after 224 hours, the peak power of the FBG reflectance spectrum did not change. It provided the experimental basis for the application of optical fiber sensing technology in high vacuum (pressure about 10-4Pa level) and thermal environment (-196 °C temperature cycle).

An Alternate Set of Basis Functions for the Electromagnetic Solution of Arbitrarily-Shaped, Three-Dimensional, Closed, Conducting Bodies Using Method of Moments

NASA Technical Reports Server (NTRS)

Mackenzie, Anne I.; Baginski, Michael E.; Rao, Sadasiva M.

2008-01-01

In this work, we present an alternate set of basis functions, each defined over a pair of planar triangular patches, for the method of moments solution of electromagnetic scattering and radiation problems associated with arbitrarily-shaped, closed, conducting surfaces. The present basis functions are point-wise orthogonal to the pulse basis functions previously defined. The prime motivation to develop the present set of basis functions is to utilize them for the electromagnetic solution of dielectric bodies using a surface integral equation formulation which involves both electric and magnetic cur- rents. However, in the present work, only the conducting body solution is presented and compared with other data.

A physiology-based model describing heterogeneity in glucose metabolism: the core of the Eindhoven Diabetes Education Simulator (E-DES).

PubMed

Maas, Anne H; Rozendaal, Yvonne J W; van Pul, Carola; Hilbers, Peter A J; Cottaar, Ward J; Haak, Harm R; van Riel, Natal A W

2015-03-01

Current diabetes education methods are costly, time-consuming, and do not actively engage the patient. Here, we describe the development and verification of the physiological model for healthy subjects that forms the basis of the Eindhoven Diabetes Education Simulator (E-DES). E-DES shall provide diabetes patients with an individualized virtual practice environment incorporating the main factors that influence glycemic control: food, exercise, and medication. The physiological model consists of 4 compartments for which the inflow and outflow of glucose and insulin are calculated using 6 nonlinear coupled differential equations and 14 parameters. These parameters are estimated on 12 sets of oral glucose tolerance test (OGTT) data (226 healthy subjects) obtained from literature. The resulting parameter set is verified on 8 separate literature OGTT data sets (229 subjects). The model is considered verified if 95% of the glucose data points lie within an acceptance range of ±20% of the corresponding model value. All glucose data points of the verification data sets lie within the predefined acceptance range. Physiological processes represented in the model include insulin resistance and β-cell function. Adjusting the corresponding parameters allows to describe heterogeneity in the data and shows the capabilities of this model for individualization. We have verified the physiological model of the E-DES for healthy subjects. Heterogeneity of the data has successfully been modeled by adjusting the 4 parameters describing insulin resistance and β-cell function. Our model will form the basis of a simulator providing individualized education on glucose control. © 2014 Diabetes Technology Society.

Correction of energy-dependent systematic errors in dual-energy X-ray CT using a basis material coefficients transformation method

NASA Astrophysics Data System (ADS)

Goh, K. L.; Liew, S. C.; Hasegawa, B. H.

1997-12-01

Computer simulation results from our previous studies showed that energy dependent systematic errors exist in the values of attenuation coefficient synthesized using the basis material decomposition technique with acrylic and aluminum as the basis materials, especially when a high atomic number element (e.g., iodine from radiographic contrast media) was present in the body. The errors were reduced when a basis set was chosen from materials mimicking those found in the phantom. In the present study, we employed a basis material coefficients transformation method to correct for the energy-dependent systematic errors. In this method, the basis material coefficients were first reconstructed using the conventional basis materials (acrylic and aluminum) as the calibration basis set. The coefficients were then numerically transformed to those for a more desirable set materials. The transformation was done at the energies of the low and high energy windows of the X-ray spectrum. With this correction method using acrylic and an iodine-water mixture as our desired basis set, computer simulation results showed that accuracy of better than 2% could be achieved even when iodine was present in the body at a concentration as high as 10% by mass. Simulation work had also been carried out on a more inhomogeneous 2D thorax phantom of the 3D MCAT phantom. The results of the accuracy of quantitation were presented here.

40 CFR 466.30 - Applicability; description of the aluminum basis material subcategory.

Code of Federal Regulations, 2010 CFR

2010-07-01

... aluminum basis material subcategory. 466.30 Section 466.30 Protection of Environment ENVIRONMENTAL... Aluminum Basis Material Subcategory § 466.30 Applicability; description of the aluminum basis material... into publicly owned treatment works from porcelain enameling of aluminum basis materials. ...

40 CFR 466.40 - Applicability; description of the copper basis material subcategory.

Code of Federal Regulations, 2010 CFR

2010-07-01

... copper basis material subcategory. 466.40 Section 466.40 Protection of Environment ENVIRONMENTAL... Copper Basis Material Subcategory § 466.40 Applicability; description of the copper basis material... into publicly owned treatment works from porcelain enameling of copper basis materials. ...

40 CFR 466.40 - Applicability; description of the copper basis material subcategory.

Code of Federal Regulations, 2011 CFR

2011-07-01

... copper basis material subcategory. 466.40 Section 466.40 Protection of Environment ENVIRONMENTAL... Copper Basis Material Subcategory § 466.40 Applicability; description of the copper basis material... into publicly owned treatment works from porcelain enameling of copper basis materials. ...

Dispersion corrected hartree-fock and density functional theory for organic crystal structure prediction.

PubMed

Brandenburg, Jan Gerit; Grimme, Stefan

2014-01-01

We present and evaluate dispersion corrected Hartree-Fock (HF) and Density Functional Theory (DFT) based quantum chemical methods for organic crystal structure prediction. The necessity of correcting for missing long-range electron correlation, also known as van der Waals (vdW) interaction, is pointed out and some methodological issues such as inclusion of three-body dispersion terms are discussed. One of the most efficient and widely used methods is the semi-classical dispersion correction D3. Its applicability for the calculation of sublimation energies is investigated for the benchmark set X23 consisting of 23 small organic crystals. For PBE-D3 the mean absolute deviation (MAD) is below the estimated experimental uncertainty of 1.3 kcal/mol. For two larger π-systems, the equilibrium crystal geometry is investigated and very good agreement with experimental data is found. Since these calculations are carried out with huge plane-wave basis sets they are rather time consuming and routinely applicable only to systems with less than about 200 atoms in the unit cell. Aiming at crystal structure prediction, which involves screening of many structures, a pre-sorting with faster methods is mandatory. Small, atom-centered basis sets can speed up the computation significantly but they suffer greatly from basis set errors. We present the recently developed geometrical counterpoise correction gCP. It is a fast semi-empirical method which corrects for most of the inter- and intramolecular basis set superposition error. For HF calculations with nearly minimal basis sets, we additionally correct for short-range basis incompleteness. We combine all three terms in the HF-3c denoted scheme which performs very well for the X23 sublimation energies with an MAD of only 1.5 kcal/mol, which is close to the huge basis set DFT-D3 result.

Comparison of fMRI analysis methods for heterogeneous BOLD responses in block design studies.

PubMed

Liu, Jia; Duffy, Ben A; Bernal-Casas, David; Fang, Zhongnan; Lee, Jin Hyung

2017-02-15

A large number of fMRI studies have shown that the temporal dynamics of evoked BOLD responses can be highly heterogeneous. Failing to model heterogeneous responses in statistical analysis can lead to significant errors in signal detection and characterization and alter the neurobiological interpretation. However, to date it is not clear that, out of a large number of options, which methods are robust against variability in the temporal dynamics of BOLD responses in block-design studies. Here, we used rodent optogenetic fMRI data with heterogeneous BOLD responses and simulations guided by experimental data as a means to investigate different analysis methods' performance against heterogeneous BOLD responses. Evaluations are carried out within the general linear model (GLM) framework and consist of standard basis sets as well as independent component analysis (ICA). Analyses show that, in the presence of heterogeneous BOLD responses, conventionally used GLM with a canonical basis set leads to considerable errors in the detection and characterization of BOLD responses. Our results suggest that the 3rd and 4th order gamma basis sets, the 7th to 9th order finite impulse response (FIR) basis sets, the 5th to 9th order B-spline basis sets, and the 2nd to 5th order Fourier basis sets are optimal for good balance between detection and characterization, while the 1st order Fourier basis set (coherence analysis) used in our earlier studies show good detection capability. ICA has mostly good detection and characterization capabilities, but detects a large volume of spurious activation with the control fMRI data. Copyright © 2016 Elsevier Inc. All rights reserved.

Point Set Denoising Using Bootstrap-Based Radial Basis Function.

PubMed

Liew, Khang Jie; Ramli, Ahmad; Abd Majid, Ahmad

2016-01-01

This paper examines the application of a bootstrap test error estimation of radial basis functions, specifically thin-plate spline fitting, in surface smoothing. The presence of noisy data is a common issue of the point set model that is generated from 3D scanning devices, and hence, point set denoising is one of the main concerns in point set modelling. Bootstrap test error estimation, which is applied when searching for the smoothing parameters of radial basis functions, is revisited. The main contribution of this paper is a smoothing algorithm that relies on a bootstrap-based radial basis function. The proposed method incorporates a k-nearest neighbour search and then projects the point set to the approximated thin-plate spline surface. Therefore, the denoising process is achieved, and the features are well preserved. A comparison of the proposed method with other smoothing methods is also carried out in this study.

Requirements Development for the NASA Advanced Engineering Environment (AEE)

NASA Technical Reports Server (NTRS)

Rogers, Eric; Hale, Joseph P.; Zook, Keith; Gowda, Sanjay; Salas, Andrea O.

2003-01-01

The requirements development process for the Advanced Engineering Environment (AEE) is presented. This environment has been developed to allow NASA to perform independent analysis and design of space transportation architectures and technologies. Given the highly collaborative and distributed nature of AEE, a variety of organizations are involved in the development, operations and management of the system. Furthermore, there are additional organizations involved representing external customers and stakeholders. Thorough coordination and effective communication is essential to translate desired expectations of the system into requirements. Functional, verifiable requirements for this (and indeed any) system are necessary to fulfill several roles. Requirements serve as a contractual tool, configuration management tool, and as an engineering tool, sometimes simultaneously. The role of requirements as an engineering tool is particularly important because a stable set of requirements for a system provides a common framework of system scope and characterization among team members. Furthermore, the requirements provide the basis for checking completion of system elements and form the basis for system verification. Requirements are at the core of systems engineering. The AEE Project has undertaken a thorough process to translate the desires and expectations of external customers and stakeholders into functional system-level requirements that are captured with sufficient rigor to allow development planning, resource allocation and system-level design, development, implementation and verification. These requirements are maintained in an integrated, relational database that provides traceability to governing Program requirements and also to verification methods and subsystem-level requirements.

LWS/SET Technology Experiment Carrier

NASA Technical Reports Server (NTRS)

Sherman, Barry; Giffin, Geoff

2002-01-01

This paper examines the approach taken to building a low-cost, modular spacecraft bus that can be used to support a variety of technology experiments in different space environments. It describes the techniques used and design drivers considered to ensure experiment independence from as yet selected host spacecraft. It describes the technology experiment carriers that will support NASA's Living With a Star Space Environment Testbed space missions. NASA has initiated the Living With a Star (LWS) Program to develop a better scientific understanding to address the aspects of the connected Sun-Earth system that affect life and society. A principal goal of the program is to bridge the gap between science, engineering, and user application communities. The Space Environment Testbed (SET) Project is one element of LWS. The Project will enable future science, operational, and commercial objectives in space and atmospheric environments by improving engineering approaches to the accommodation and/or mitigation of the effects of solar variability on technological systems. The SET Project is highly budget constrained and must seek to take advantage of as yet undetermined partnering opportunities for access to space. SET will conduct technology validation experiments hosted on available flight opportunities. The SET Testbeds will be developed in a manner that minimizes the requirements for accommodation, and will be flown as flight opportunities become available. To access the widest range of flight opportunities, two key development requirements are to maintain flexibility with respect to accommodation constraints and to have the capability to respond quickly to flight opportunities. Experiments, already developed to the technology readiness level of needing flight validation in the variable Sun-Earth environment, will be selected on the basis of the need for the subject technology, readiness for flight, need for flight resources and particular orbit. Experiments will be accumulated by the Project and manifested for specific flight opportunities as they become available. The SET Carrier is designed to present a standard set of interfaces to SET technology experiments and to be modular and flexible enough to interface to a variety of possible host spacecraft. The Carrier will have core components and mission unique components. Once the core carrier elements have been developed, only the mission unique components need to be defined and developed for any particular mission. This approach will minimize the mission specific cost and development schedule for a given flight opportunity. The standard set of interfaces provided by SET to experiments allows them to be developed independent of the particulars of a host spacecraft. The Carrier will provide the power, communication, and the necessary monitoring features to operate experiments. The Carrier will also provide all of the mechanical assemblies and harnesses required to adapt experiments to a particular host. Experiments may be hosted locally with the Carrier or remotely on the host spacecraft. The Carrier design will allow a single Carrier to support a variable number of experiments and will include features that support the ability to incrementally add experiments without disturbing the core architecture.

Computational study of the electronic spectra of the rare gas fluorohydrides HRgF (Rg = Ar, Kr, Xe, Rn)

NASA Astrophysics Data System (ADS)

van Hoeve, Miriam D.; Klobukowski, Mariusz

2018-03-01

Simulation of the electronic spectra of HRgF (Rg = Ar, Kr, Xe, Rn) was carried out using the time-dependent density functional method, with the CAMB3LYP functional and several basis sets augmented with even-tempered diffuse functions. A full spectral assignment for the HRgF systems was done. The effect of the rare gas matrix on the HRgF (Rg = Ar and Kr) spectra was investigated and it was found that the matrix blue-shifted the spectra. Scalar relativistic effects on the spectra were also studied and it was found that while the excitation energies of HArF and HKrF were insignificantly affected by relativistic effects, most of the excitation energies of HXeF and HRnF were red-shifted. Spin-orbit coupling was found to significantly affect excitation energies in HRnF. Analysis of performance of the model core potential basis set relative to all-electron (AE) basis sets showed that the former basis set increased computational efficiency and gave results similar to those obtained with the AE basis set.

Midbond basis functions for weakly bound complexes

NASA Astrophysics Data System (ADS)

Shaw, Robert A.; Hill, J. Grant

2018-06-01

Weakly bound systems present a difficult problem for conventional atom-centred basis sets due to large separations, necessitating the use of large, computationally expensive bases. This can be remedied by placing a small number of functions in the region between molecules in the complex. We present compact sets of optimised midbond functions for a range of complexes involving noble gases, alkali metals and small molecules for use in high accuracy coupled -cluster calculations, along with a more robust procedure for their optimisation. It is shown that excellent results are possible with double-zeta quality orbital basis sets when a few midbond functions are added, improving both the interaction energy and the equilibrium bond lengths of a series of noble gas dimers by 47% and 8%, respectively. When used in conjunction with explicitly correlated methods, near complete basis set limit accuracy is readily achievable at a fraction of the cost that using a large basis would entail. General purpose auxiliary sets are developed to allow explicitly correlated midbond function studies to be carried out, making it feasible to perform very high accuracy calculations on weakly bound complexes.

Møller-Plesset perturbation energies and distances for HeC(20) extrapolated to the complete basis set limit.

PubMed

Varandas, A J C

2009-02-01

The potential energy surface for the C(20)-He interaction is extrapolated for three representative cuts to the complete basis set limit using second-order Møller-Plesset perturbation calculations with correlation consistent basis sets up to the doubly augmented variety. The results both with and without counterpoise correction show consistency with each other, supporting that extrapolation without such a correction provides a reliable scheme to elude the basis-set-superposition error. Converged attributes are obtained for the C(20)-He interaction, which are used to predict the fullerene dimer ones. Time requirements show that the method can be drastically more economical than the counterpoise procedure and even competitive with Kohn-Sham density functional theory for the title system.

Exact exchange-correlation potentials of singlet two-electron systems

NASA Astrophysics Data System (ADS)

Ryabinkin, Ilya G.; Ospadov, Egor; Staroverov, Viktor N.

2017-10-01

We suggest a non-iterative analytic method for constructing the exchange-correlation potential, v XC ( r ) , of any singlet ground-state two-electron system. The method is based on a convenient formula for v XC ( r ) in terms of quantities determined only by the system's electronic wave function, exact or approximate, and is essentially different from the Kohn-Sham inversion technique. When applied to Gaussian-basis-set wave functions, the method yields finite-basis-set approximations to the corresponding basis-set-limit v XC ( r ) , whereas the Kohn-Sham inversion produces physically inappropriate (oscillatory and divergent) potentials. The effectiveness of the procedure is demonstrated by computing accurate exchange-correlation potentials of several two-electron systems (helium isoelectronic series, H2, H3 + ) using common ab initio methods and Gaussian basis sets.

Promoting Resilience in New Perioperative Nurses.

PubMed

Stephens, Teresa M; Smith, Pamela; Cherry, Caitlin

2017-03-01

New nursing graduates experience many challenges when transitioning from the academic environment to the practice setting. For many, the period of transition from student to employee is less than optimal, with many still experiencing reality shock, cognitive dissonance, and theory-practice gaps. The Stephens Model of Nursing Student Resilience addresses the unique issues faced by new graduate nurses to assist them in developing healthy coping strategies and to promote resilience. This model forms the basis of the RN Personal Resilience Enhancement Plan, a supplemental onboarding program created to assist new nurses in confidently facing challenges encountered during orientation and successfully moving forward as nursing professionals. This article describes the concept of resilience and explains how to link the RN Personal Resilience Enhancement Plan to the onboarding process in the perioperative setting. Copyright © 2017 AORN, Inc. Published by Elsevier Inc. All rights reserved.

Correlation consistent basis sets for actinides. I. The Th and U atoms.

PubMed

Peterson, Kirk A

2015-02-21

New correlation consistent basis sets based on both pseudopotential (PP) and all-electron Douglas-Kroll-Hess (DKH) Hamiltonians have been developed from double- to quadruple-zeta quality for the actinide atoms thorium and uranium. Sets for valence electron correlation (5f6s6p6d), cc - pV nZ - PP and cc - pV nZ - DK3, as well as outer-core correlation (valence + 5s5p5d), cc - pwCV nZ - PP and cc - pwCV nZ - DK3, are reported (n = D, T, Q). The -PP sets are constructed in conjunction with small-core, 60-electron PPs, while the -DK3 sets utilized the 3rd-order Douglas-Kroll-Hess scalar relativistic Hamiltonian. Both series of basis sets show systematic convergence towards the complete basis set limit, both at the Hartree-Fock and correlated levels of theory, making them amenable to standard basis set extrapolation techniques. To assess the utility of the new basis sets, extensive coupled cluster composite thermochemistry calculations of ThFn (n = 2 - 4), ThO2, and UFn (n = 4 - 6) have been carried out. After accurately accounting for valence and outer-core correlation, spin-orbit coupling, and even Lamb shift effects, the final 298 K atomization enthalpies of ThF4, ThF3, ThF2, and ThO2 are all within their experimental uncertainties. Bond dissociation energies of ThF4 and ThF3, as well as UF6 and UF5, were similarly accurate. The derived enthalpies of formation for these species also showed a very satisfactory agreement with experiment, demonstrating that the new basis sets allow for the use of accurate composite schemes just as in molecular systems composed only of lighter atoms. The differences between the PP and DK3 approaches were found to increase with the change in formal oxidation state on the actinide atom, approaching 5-6 kcal/mol for the atomization enthalpies of ThF4 and ThO2. The DKH3 atomization energy of ThO2 was calculated to be smaller than the DKH2 value by ∼1 kcal/mol.

Research on influence of different cover to the characteristic of FBG reflectance spectrum in vacuum thermal environment

NASA Astrophysics Data System (ADS)

Pei, Yifei; Zhang, Jingchuan; Zhang, Luosha; Liu, Yang; Zhang, Lina; Chen, Shiyu

2018-01-01

To satisfy the application of fiber grating sensor technology in high vacuum thermal environment, two different kinds of sleeve compactly single model fiber covered by acrylate and polyimide are researched. Influence of the cover to the characteristic of FBG reflectance spectrum in high vacuum thermal environment is analyzed and verified. First, transmission characteristic of single model fiber in high vacuum thermal environment is analyzed by solve the equation of heat conduction. Then, experimental program of influence on FBG reflection spectrum characteristics is designed and a hardware-in-the-loop detection platform is set up. Finally, the influence of temperature and vacuum on the reflection peak power of FBG in different coating single-mode transmission fiber under high vacuum thermal environment is studied and verified. Experimental results indicate that: when vacuum varied from normal pressure to 10-4Pa level and then return to normal pressure, temperature of two different coating single-mode transmission fiber dropped to -196 ° from room temperature and then returned to room temperature, after 224 hours, the peak power of the FBG reflectance spectrum did not change. It provided the theoretical and experimental basis for the application of optical fiber sensing technology in high vacuum (pressure about 10-4Pa level) and thermal environment (-196 ° 25 ° temperature cycle) .

On the basis set convergence of electron–electron entanglement measures: helium-like systems

PubMed Central

Hofer, Thomas S.

2013-01-01

A systematic investigation of three different electron–electron entanglement measures, namely the von Neumann, the linear and the occupation number entropy at full configuration interaction level has been performed for the four helium-like systems hydride, helium, Li+ and Be2+ using a large number of different basis sets. The convergence behavior of the resulting energies and entropies revealed that the latter do in general not show the expected strictly monotonic increase upon increase of the one–electron basis. Overall, the three different entanglement measures show good agreement among each other, the largest deviations being observed for small basis sets. The data clearly demonstrates that it is important to consider the nature of the chemical system when investigating entanglement phenomena in the framework of Gaussian type basis sets: while in case of hydride the use of augmentation functions is crucial, the application of core functions greatly improves the accuracy in case of cationic systems such as Li+ and Be2+. In addition, numerical derivatives of the entanglement measures with respect to the nucleic charge have been determined, which proved to be a very sensitive probe of the convergence leading to qualitatively wrong results (i.e., the wrong sign) if too small basis sets are used. PMID:24790952

On the basis set convergence of electron-electron entanglement measures: helium-like systems.

PubMed

Hofer, Thomas S

2013-01-01

A systematic investigation of three different electron-electron entanglement measures, namely the von Neumann, the linear and the occupation number entropy at full configuration interaction level has been performed for the four helium-like systems hydride, helium, Li(+) and Be(2+) using a large number of different basis sets. The convergence behavior of the resulting energies and entropies revealed that the latter do in general not show the expected strictly monotonic increase upon increase of the one-electron basis. Overall, the three different entanglement measures show good agreement among each other, the largest deviations being observed for small basis sets. The data clearly demonstrates that it is important to consider the nature of the chemical system when investigating entanglement phenomena in the framework of Gaussian type basis sets: while in case of hydride the use of augmentation functions is crucial, the application of core functions greatly improves the accuracy in case of cationic systems such as Li(+) and Be(2+). In addition, numerical derivatives of the entanglement measures with respect to the nucleic charge have been determined, which proved to be a very sensitive probe of the convergence leading to qualitatively wrong results (i.e., the wrong sign) if too small basis sets are used.

Orbital-Dependent Density Functionals for Chemical Catalysis

DTIC Science & Technology

2014-10-17

noncollinear density functional theory to show that the low-spin state of Mn3 in a model of the oxygen -evolving complex of photosystem II avoids...DK, which denotes the cc-pV5Z-DK basis set for 3d metals and hydrogen and the ma-cc- pV5Z-DK basis set for oxygen ) and to nonrelativistic all...cc-pV5Z basis set for oxygen ). As compared to NCBS-DK results, all ECP calculations perform worse than def2-TZVP all-electron relativistic

Electric dipole moment of diatomic molecules by configuration interaction. IV.

NASA Technical Reports Server (NTRS)

Green, S.

1972-01-01

The theory of basis set dependence in configuration interaction calculations is discussed, taking into account a perturbation model which is valid for small changes in the self-consistent field orbitals. It is found that basis set corrections are essentially additive through first order. It is shown that an error found in a previously published dipole moment calculation by Green (1972) for the metastable first excited state of CO was indeed due to an inadequate basis set as claimed.

New Basis Functions for the Electromagnetic Solution of Arbitrarily-shaped, Three Dimensional Conducting Bodies Using Method of Moments

NASA Technical Reports Server (NTRS)

Mackenzie, Anne I.; Baginski, Michael E.; Rao, Sadasiva M.

2007-01-01

In this work, we present a new set of basis functions, de ned over a pair of planar triangular patches, for the solution of electromagnetic scattering and radiation problems associated with arbitrarily-shaped surfaces using the method of moments solution procedure. The basis functions are constant over the function subdomain and resemble pulse functions for one and two dimensional problems. Further, another set of basis functions, point-wise orthogonal to the first set, is also de ned over the same function space. The primary objective of developing these basis functions is to utilize them for the electromagnetic solution involving conducting, dielectric, and composite bodies. However, in the present work, only the conducting body solution is presented and compared with other data.

New Basis Functions for the Electromagnetic Solution of Arbitrarily-shaped, Three Dimensional Conducting Bodies using Method of Moments

NASA Technical Reports Server (NTRS)

Mackenzie, Anne I.; Baginski, Michael E.; Rao, Sadasiva M.

2008-01-01

In this work, we present a new set of basis functions, defined over a pair of planar triangular patches, for the solution of electromagnetic scattering and radiation problems associated with arbitrarily-shaped surfaces using the method of moments solution procedure. The basis functions are constant over the function subdomain and resemble pulse functions for one and two dimensional problems. Further, another set of basis functions, point-wise orthogonal to the first set, is also defined over the same function space. The primary objective of developing these basis functions is to utilize them for the electromagnetic solution involving conducting, dielectric, and composite bodies. However, in the present work, only the conducting body solution is presented and compared with other data.

40 CFR 465.10 - Applicability; description of the steel basis material subcategory.

Code of Federal Regulations, 2014 CFR

2014-07-01

... steel basis material subcategory. 465.10 Section 465.10 Protection of Environment ENVIRONMENTAL... CATEGORY Steel Basis Material Subcategory § 465.10 Applicability; description of the steel basis material... pollutants into publicly owned treatment works from coil coating of steel basis material coils. ...

40 CFR 465.10 - Applicability; description of the steel basis material subcategory.

Code of Federal Regulations, 2012 CFR

2012-07-01

... steel basis material subcategory. 465.10 Section 465.10 Protection of Environment ENVIRONMENTAL... CATEGORY Steel Basis Material Subcategory § 465.10 Applicability; description of the steel basis material... pollutants into publicly owned treatment works from coil coating of steel basis material coils. ...

40 CFR 465.10 - Applicability; description of the steel basis material subcategory.

Code of Federal Regulations, 2013 CFR

2013-07-01

... steel basis material subcategory. 465.10 Section 465.10 Protection of Environment ENVIRONMENTAL... CATEGORY Steel Basis Material Subcategory § 465.10 Applicability; description of the steel basis material... pollutants into publicly owned treatment works from coil coating of steel basis material coils. ...

Integrated healthy workplace model: An experience from North Indian industry

PubMed Central

Thakur, Jarnail Singh; Bains, Puneet; Kar, Sitanshu Sekhar; Wadhwa, Sanjay; Moirangthem, Prabha; Kumar, Rajesh; Wadwalker, Sanjay; Sharma, Yashpal

2012-01-01

Background: Keeping in view of rapid industrialization and growing Indian economy, there has been a substantial increase in the workforce in India. Currently there is no organized workplace model for promoting health of industrial workers in India. Objective: To develop and implement a healthy workplace model in three industrial settings of North India. Materials and Methods: An operations research was conducted for 12 months in purposively selected three industries of Chandigarh. In phase I, a multi-stakeholder workshop was conducted to finalize the components and tools for the healthy workplace model. NCD risk factors were assessed in 947 employees in these three industries. In phase II, the healthy workplace model was implemented on pilot basis for a period of 12 months in these three industries to finalize the model. Findings: Healthy workplace committee with involvement of representatives of management, labor union and research organization was formed in three industries. Various tools like comprehensive and rapid healthy workplace assessment forms, NCD work-lite format for risk factors surveillance and monitoring and evaluation format were developed. The prevalence of tobacco use, ever alcoholics was found to be 17.8% and 47%, respectively. Around one-third (28%) of employees complained of back pain in the past 12 months. Healthy workplace model with focus on three key components (physical environment, psychosocial work environment, and promoting healthy habits) was developed, implemented on pilot basis, and finalized based on experience in participating industries. A stepwise approach for model with a core, expanded, and optional components were also suggested. An accreditation system is also required for promoting healthy workplace program. Conclusion: Integrated healthy workplace model is feasible, could be implemented in industrial setting in northern India and needs to be pilot tested in other parts of the country. PMID:23776318

Atomic Cholesky decompositions: a route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency.

PubMed

Aquilante, Francesco; Gagliardi, Laura; Pedersen, Thomas Bondo; Lindh, Roland

2009-04-21

Cholesky decomposition of the atomic two-electron integral matrix has recently been proposed as a procedure for automated generation of auxiliary basis sets for the density fitting approximation [F. Aquilante et al., J. Chem. Phys. 127, 114107 (2007)]. In order to increase computational performance while maintaining accuracy, we propose here to reduce the number of primitive Gaussian functions of the contracted auxiliary basis functions by means of a second Cholesky decomposition. Test calculations show that this procedure is most beneficial in conjunction with highly contracted atomic orbital basis sets such as atomic natural orbitals, and that the error resulting from the second decomposition is negligible. We also demonstrate theoretically as well as computationally that the locality of the fitting coefficients can be controlled by means of the decomposition threshold even with the long-ranged Coulomb metric. Cholesky decomposition-based auxiliary basis sets are thus ideally suited for local density fitting approximations.

Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency

NASA Astrophysics Data System (ADS)

Aquilante, Francesco; Gagliardi, Laura; Pedersen, Thomas Bondo; Lindh, Roland

2009-04-01

Cholesky decomposition of the atomic two-electron integral matrix has recently been proposed as a procedure for automated generation of auxiliary basis sets for the density fitting approximation [F. Aquilante et al., J. Chem. Phys. 127, 114107 (2007)]. In order to increase computational performance while maintaining accuracy, we propose here to reduce the number of primitive Gaussian functions of the contracted auxiliary basis functions by means of a second Cholesky decomposition. Test calculations show that this procedure is most beneficial in conjunction with highly contracted atomic orbital basis sets such as atomic natural orbitals, and that the error resulting from the second decomposition is negligible. We also demonstrate theoretically as well as computationally that the locality of the fitting coefficients can be controlled by means of the decomposition threshold even with the long-ranged Coulomb metric. Cholesky decomposition-based auxiliary basis sets are thus ideally suited for local density fitting approximations.

Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc-Zn

NASA Astrophysics Data System (ADS)

Balabanov, Nikolai B.; Peterson, Kirk A.

2005-08-01

Sequences of basis sets that systematically converge towards the complete basis set (CBS) limit have been developed for the first-row transition metal elements Sc-Zn. Two families of basis sets, nonrelativistic and Douglas-Kroll-Hess (-DK) relativistic, are presented that range in quality from triple-ζ to quintuple-ζ. Separate sets are developed for the description of valence (3d4s) electron correlation (cc-pVnZ and cc-pVnZ-DK; n =T,Q, 5) and valence plus outer-core (3s3p3d4s) correlation (cc-pwCVnZ and cc-pwCVnZ-DK; n =T,Q, 5), as well as these sets augmented by additional diffuse functions for the description of negative ions and weak interactions (aug-cc-pVnZ and aug-cc-pVnZ-DK). Extensive benchmark calculations at the coupled cluster level of theory are presented for atomic excitation energies, ionization potentials, and electron affinities, as well as molecular calculations on selected hydrides (TiH, MnH, CuH) and other diatomics (TiF, Cu2). In addition to observing systematic convergence towards the CBS limits, both 3s3p electron correlation and scalar relativity are calculated to strongly impact many of the atomic and molecular properties investigated for these first-row transition metal species.

Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K-Fr) and alkaline earth (Ca-Ra) elements

NASA Astrophysics Data System (ADS)

Hill, J. Grant; Peterson, Kirk A.

2017-12-01

New correlation consistent basis sets based on pseudopotential (PP) Hamiltonians have been developed from double- to quintuple-zeta quality for the late alkali (K-Fr) and alkaline earth (Ca-Ra) metals. These are accompanied by new all-electron basis sets of double- to quadruple-zeta quality that have been contracted for use with both Douglas-Kroll-Hess (DKH) and eXact 2-Component (X2C) scalar relativistic Hamiltonians. Sets for valence correlation (ms), cc-pVnZ-PP and cc-pVnZ-(DK,DK3/X2C), in addition to outer-core correlation [valence + (m-1)sp], cc-p(w)CVnZ-PP and cc-pwCVnZ-(DK,DK3/X2C), are reported. The -PP sets have been developed for use with small-core PPs [I. S. Lim et al., J. Chem. Phys. 122, 104103 (2005) and I. S. Lim et al., J. Chem. Phys. 124, 034107 (2006)], while the all-electron sets utilized second-order DKH Hamiltonians for 4s and 5s elements and third-order DKH for 6s and 7s. The accuracy of the basis sets is assessed through benchmark calculations at the coupled-cluster level of theory for both atomic and molecular properties. Not surprisingly, it is found that outer-core correlation is vital for accurate calculation of the thermodynamic and spectroscopic properties of diatomic molecules containing these elements.

Ab initio calculation of reaction energies. III. Basis set dependence of relative energies on the FH2 and H2CO potential energy surfaces

NASA Astrophysics Data System (ADS)

Frisch, Michael J.; Binkley, J. Stephen; Schaefer, Henry F., III

1984-08-01

The relative energies of the stationary points on the FH2 and H2CO nuclear potential energy surfaces relevant to the hydrogen atom abstraction, H2 elimination and 1,2-hydrogen shift reactions have been examined using fourth-order Møller-Plesset perturbation theory and a variety of basis sets. The theoretical absolute zero activation energy for the F+H2→FH+H reaction is in better agreement with experiment than previous theoretical studies, and part of the disagreement between earlier theoretical calculations and experiment is found to result from the use of assumed rather than calculated zero-point vibrational energies. The fourth-order reaction energy for the elimination of hydrogen from formaldehyde is within 2 kcal mol-1 of the experimental value using the largest basis set considered. The qualitative features of the H2CO surface are unchanged by expansion of the basis set beyond the polarized triple-zeta level, but diffuse functions and several sets of polarization functions are found to be necessary for quantitative accuracy in predicted reaction and activation energies. Basis sets and levels of perturbation theory which represent good compromises between computational efficiency and accuracy are recommended.

Calculations of molecular multipole electric moments of a series of exo-insaturated four-membered heterocycles, Y = CCH2CH2X

NASA Astrophysics Data System (ADS)

Romero, Angel H.

2017-10-01

The influence of ring puckering angle on the multipole moments of sixteen four-membered heterocycles (1-16) was theoretically estimated using MP2 and different DFTs in combination with the 6-31+G(d,p) basis set. To obtain an accurate evaluation, CCSD/cc-pVDZ level and, the MP2 and PBE1PBE methods in combination with the aug-cc-pVDZ and aug-cc-pVTZ basis sets were performed on the planar geometries of 1-16. In general, the DFT and MP2 approaches provided an identical dependence of the electrical properties with the puckering angle for 1-16. Quantitatively, the quality of the level of theory and basis sets affects significant the predictions of the multipole moments, in particular for the heterocycles containing C=O and C=S bonds. Convergence basis sets within the MP2 and PBE1PBE approximations are reached in the dipole moment calculations when the aug-cc-pVTZ basis set is used, while the quadrupole and octupole moment computations require a larger basis set than aug-cc-pVTZ. On the other hand, the multipole moments showed a strong dependence with the molecular geometry and the nature of the carbon-heteroatom bonds. Specifically, the C-X bond determines the behavior of the μ(ϕ), θ(ϕ) and Ώ(ϕ) functions, while the C=Y bond plays an important role in the magnitude of the studied properties.

Artificial Optical Radiation photobiological hazards in arc welding.

PubMed

Gourzoulidis, G A; Achtipis, A; Topalis, F V; Kazasidis, M E; Pantelis, D; Markoulis, A; Kappas, C; Bourousis, C A

2016-08-01

Occupational Health and Safety (OHS) is associated with crucial social, economic, cultural and technical issues. A highly specialized OHS sector deals with the photobiological hazards from artificial optical radiation (AOR), which is divided into visible light, UV and IR emitted during various activities and which is legally covered by European Directive 2006/25/EC. Among the enormous amount of sources emitting AOR, the most important non-coherent ones to consider for health effects to the whole optical range, are arcs created during metal welding. This survey presents the effort to assess the complicated exposure limits of the Directive in the controlled environment of a welding laboratory. Sensors covering the UV and blue light range were set to measure typical welding procedures reproduced in the laboratory. Initial results, apart from apparently justifying the use of Personal Protective Equipment (PPE) due to even subsecond overexposures measured, also set the basis to evaluate PPE's properties and support an integrated risk assessment of the complex welding environment. These results can also improve workers' and employer's information and training about radiation hazards, which is a crucial OHS demand. Copyright © 2016 Associazione Italiana di Fisica Medica. Published by Elsevier Ltd. All rights reserved.

Shelf gradients of echinoid assemblages from the Miocene of Sardinia

NASA Astrophysics Data System (ADS)

Nebelsick, James; Andrea, Mancosu

2017-04-01

Well exposed Miocene echinoid assemblages from Sardinia representing various environmental settings including both siliciclastics and carbonates have been studied with respect to reconstructing palaeoenvironmental conditions along a shelf gradient. The basis of this study includes 1) detailed logging of sedimentary facies in the field, 2) interpreting their behavior and life habits of the preserved echinoids by applying functional morphological reconstructions of the echinoid skeletons and comparing them to related Recent echinoid taxa, 3) quantifying taphonomic features of test preservation including predation, abrasion, fragmentation, encrustation and bioerosion, and finally 4) analyzing accompanying fauna and flora as well as trace fossils. The assemblages included clypeasteroid dominated assemblages in shallow water settings where often mass accumulations of sand dollars are present. Spatangoid dominated assemblages are found in more offshore settings where diversity is determined by varying burrowing depths, feeding strategies and resource partitioning accompanied by varying rates of bioturbation and episodes of sediment deposition by storms. Mixed assemblages also occur ranging from shallow to deeper water with varying substrates including sea grass, as well as coarser and finer sediments. Finally, deeper water monotypic assemblages are present in storm-dominated siliciclastic shelf environments including both regular and irregular echinoids. In general, echinoid presence is determined by the ecological preferences of the taxa involved, their propensities for gregarious behavior, the differential preservation potentials of the varied skeletal architectures present as well as sedimentary environment in which they occur.

Preceptors' perspectives of an integrated clinical learning model in a mental health environment.

PubMed

Boardman, Gayelene; Lawrence, Karen; Polacsek, Meg

2018-02-14

Supervised clinical practice is an essential component of undergraduate nursing students' learning and development. In the mental health setting, nursing students traditionally undertake four-week block placements. An integrated clinical learning model, where preceptors mentor students on an individual basis, has been used successfully in the clinical learning environment. This flexible model provides the opportunity for students to work across morning, afternoon, night and weekend shifts. There is a need to improve the evidence base for a flexible model for students undertaking a mental health placement. The aim of this study was to understand preceptors' experience of, and satisfaction with, a mental health integrated clinical learning model. Focus groups were used to elicit the views of preceptors from a mental health service. Findings highlight the advantages and disadvantages of an integrated clinical learning model in the mental health setting. Participants suggested that students may benefit from flexible work arrangements, a variety of experiences and a more realistic experience of working in a mental health service. However, they found it challenging to mentor and evaluate students under this model. Most also agreed that the model impeded students' ability to engage with consumers and develop rapport with staff. The findings indicate the need to develop a placement model that meets the unique needs of the mental health setting. © 2018 Australian College of Mental Health Nurses Inc.

The Musical Self-Concept of Chinese Music Students.

PubMed

Petersen, Suse; Camp, Marc-Antoine

2016-01-01

The relationship between self-concept and societal settings has been widely investigated in several Western and Asian countries, with respect to the academic self-concept in an educational environment. Although the musical self-concept is highly relevant to musical development and performance, there is a lack of research exploring how the musical self-concept evolves in different cultural settings and societies. In particular, there have been no enquiries yet in the Chinese music education environment. This study's goal was the characterization of musical self-concept types among music students at a University in Beijing, China. The Musical Self-Concept Inquiry-including ability, emotional, physical, cognitive, and social facets-was used to assess the students' musical self-concepts (N = 97). The data analysis led to three significantly distinct clusters and corresponding musical self-concept types. The types were especially distinct, in the students' perception of their musical ambitions and abilities; their movement, rhythm and dancing affinity; and the spiritual and social aspects of music. The professional aims and perspectives, and the aspects of the students' sociodemographic background also differed between the clusters. This study is one of the first research endeavors addressing musical self-concepts in China. The empirical identification of the self-concept types offers a basis for future research on the connections between education, the development of musical achievement, and the musical self-concept in societal settings with differing understandings of the self.

The Musical Self-Concept of Chinese Music Students

PubMed Central

Petersen, Suse; Camp, Marc-Antoine

2016-01-01

The relationship between self-concept and societal settings has been widely investigated in several Western and Asian countries, with respect to the academic self-concept in an educational environment. Although the musical self-concept is highly relevant to musical development and performance, there is a lack of research exploring how the musical self-concept evolves in different cultural settings and societies. In particular, there have been no enquiries yet in the Chinese music education environment. This study’s goal was the characterization of musical self-concept types among music students at a University in Beijing, China. The Musical Self-Concept Inquiry—including ability, emotional, physical, cognitive, and social facets—was used to assess the students’ musical self-concepts (N = 97). The data analysis led to three significantly distinct clusters and corresponding musical self-concept types. The types were especially distinct, in the students’ perception of their musical ambitions and abilities; their movement, rhythm and dancing affinity; and the spiritual and social aspects of music. The professional aims and perspectives, and the aspects of the students’ sociodemographic background also differed between the clusters. This study is one of the first research endeavors addressing musical self-concepts in China. The empirical identification of the self-concept types offers a basis for future research on the connections between education, the development of musical achievement, and the musical self-concept in societal settings with differing understandings of the self. PMID:27303337

Straightening the Hierarchical Staircase for Basis Set Extrapolations: A Low-Cost Approach to High-Accuracy Computational Chemistry

NASA Astrophysics Data System (ADS)

Varandas, António J. C.

2018-04-01

Because the one-electron basis set limit is difficult to reach in correlated post-Hartree-Fock ab initio calculations, the low-cost route of using methods that extrapolate to the estimated basis set limit attracts immediate interest. The situation is somewhat more satisfactory at the Hartree-Fock level because numerical calculation of the energy is often affordable at nearly converged basis set levels. Still, extrapolation schemes for the Hartree-Fock energy are addressed here, although the focus is on the more slowly convergent and computationally demanding correlation energy. Because they are frequently based on the gold-standard coupled-cluster theory with single, double, and perturbative triple excitations [CCSD(T)], correlated calculations are often affordable only with the smallest basis sets, and hence single-level extrapolations from one raw energy could attain maximum usefulness. This possibility is examined. Whenever possible, this review uses raw data from second-order Møller-Plesset perturbation theory, as well as CCSD, CCSD(T), and multireference configuration interaction methods. Inescapably, the emphasis is on work done by the author's research group. Certain issues in need of further research or review are pinpointed.

Predicting the possibility of not yet observed situations as higher goal of space environment standards.

NASA Astrophysics Data System (ADS)

Nymmik, Rikho

Space environment models are intended for fairly describing the quantitative behavior of nature space environment. Usually, they are constructed on the basis of some experimental data set generalization, which is characteristic of the conditions that were taking place during measurement period. It is often to see that such models state and postulate realities of the past. The typical example of this point of view is the situation around extremely SEP events. During dozens of years models of such events have been based on the largest occurrences observed, which features were measured by some instruments with the reliability that was not always analyzed. It is obvious, that this way does not agree with reality, because any new extreme event conflicts with it. From this follow that space environment models can not be created by using numerical observed data only, when such data are changing in time, or have the probability nature. The model's goal is not only describing the average environment characteristics, but the predicting of extreme ones too. Such a prediction can only be result of analyzing the causes that stimulate environment change and taking them into account in model parameters. In this report we present the analysis of radiation environment formed by solar-generated high energy particles. A progresses and failures of SEP event modeling attempts are also shown and analyzed.

Validation of MODIS Dust Aerosol Retrieval and Development Ambient Dust Phase Function using PRIDE Data

NASA Technical Reports Server (NTRS)

Remer, Lorraine A.; Lau, William (Technical Monitor)

2002-01-01

The PRIDE data set of MODIS aerosol retrievals co-located with sunphotometer measurements provides the basis of MODIS validation in a dust environment. The sunphotometer measurements include AERONET automatic instruments, land-based Microtops instruments, ship-board Microtops instruments and the AATS-6 aboard the Navajo aircraft. Analysis of these data indicate that the MODIS retrieval is within pre-launch estimates of uncertainty within the spectral range of 600-900 nm. However, the MODIS algorithm consistently retrieves smaller particles than reality thus leading to incorrect spectral response outside of the 600-900 nm range and improper size information. Further analysis of MODIS retrievals in other dust environments shows the inconsistencies are due to nonspherical effects in the phase function. These data are used to develop an ambient phase function for dust aerosol to be used for remote sensing purposes.

The case for regulatory reform in the business and healthcare environments.

PubMed

Younis, Mustafa Z; Barhem, Belal; Hamidi, Samir; Inungu, Joseph; Prater, Gwendolyn S; O'Keefe, Arthur

2009-01-01

Government regulations affect corporations and consumers on a daily basis. For example, environmental and safety regulations in the workplace are administrated by the Occupational Safety and Health Administration (OSHA) under the Department of Labor. OSHA sets and enforces standards in work environment to ensure the safety and health of workers. Other regulatory agencies, such as the National Highway and Transportation Agency (NHTSA), oversee the transportation and the safety of the automobile and truck industry. The U.S. Food and Drug Administration (FDA) plays a major role in approving new drugs on the market and in monitoring drug safety, and it has the power to remove drugs from the market if they are proved to be safety and health problems to the public. However, the mere existence of these regulations often causes impediments to businesses, and the extent of their ultimate usefulness is examined and analyzed in this paper

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

McKemmish, Laura K., E-mail: laura.mckemmish@gmail.com; Research School of Chemistry, Australian National University, Canberra

Algorithms for the efficient calculation of two-electron integrals in the newly developed mixed ramp-Gaussian basis sets are presented, alongside a Fortran90 implementation of these algorithms, RAMPITUP. These new basis sets have significant potential to (1) give some speed-up (estimated at up to 20% for large molecules in fully optimised code) to general-purpose Hartree-Fock (HF) and density functional theory quantum chemistry calculations, replacing all-Gaussian basis sets, and (2) give very large speed-ups for calculations of core-dependent properties, such as electron density at the nucleus, NMR parameters, relativistic corrections, and total energies, replacing the current use of Slater basis functions or verymore » large specialised all-Gaussian basis sets for these purposes. This initial implementation already demonstrates roughly 10% speed-ups in HF/R-31G calculations compared to HF/6-31G calculations for large linear molecules, demonstrating the promise of this methodology, particularly for the second application. As well as the reduction in the total primitive number in R-31G compared to 6-31G, this timing advantage can be attributed to the significant reduction in the number of mathematically complex intermediate integrals after modelling each ramp-Gaussian basis-function-pair as a sum of ramps on a single atomic centre.« less

40 CFR 465.20 - Applicability; description of the galvanized basis material subcategory.

Code of Federal Regulations, 2010 CFR

2010-07-01

... galvanized basis material subcategory. 465.20 Section 465.20 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) EFFLUENT GUIDELINES AND STANDARDS COIL COATING POINT SOURCE CATEGORY Galvanized Basis Material Subcategory § 465.20 Applicability; description of the galvanized basis material...

40 CFR 465.30 - Applicability; description of the aluminum basis material subcategory.

Code of Federal Regulations, 2010 CFR

2010-07-01

... aluminum basis material subcategory. 465.30 Section 465.30 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) EFFLUENT GUIDELINES AND STANDARDS COIL COATING POINT SOURCE CATEGORY Aluminum Basis Material Subcategory § 465.30 Applicability; description of the aluminum basis material...

Molecular structure, electronic properties, NLO, NBO analysis and spectroscopic characterization of Gabapentin with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations

NASA Astrophysics Data System (ADS)

Sinha, Leena; Karabacak, Mehmet; Narayan, V.; Cinar, Mehmet; Prasad, Onkar

2013-05-01

Gabapentin (GP), structurally related to the neurotransmitter GABA (gamma-aminobutyric acid), mimics the activity of GABA and is also widely used in neurology for the treatment of peripheral neuropathic pain. It exists in zwitterionic form in solid state. The present communication deals with the quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers of GP using density functional (DFT/B3LYP) method with 6-311++G(d,p) basis set. In view of the fact that amino acids exist as zwitterions as well as in the neutral form depending on the environment (solvent, pH, etc.), molecular properties of both the zwitterionic and neutral form of GP have been analyzed. The fundamental vibrational wavenumbers as well as their intensities were calculated and compared with experimental FT-IR and FT-Raman spectra. The fundamental assignments were done on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanical (SQM) method. The electric dipole moment, polarizability and the first hyperpolarizability values of the GP have been calculated at the same level of theory and basis set. The nonlinear optical (NLO) behavior of zwitterionic and neutral form has been compared. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization has been analyzed using natural bond orbital analysis. Ultraviolet-visible (UV-Vis) spectrum of the title molecule has also been calculated using TD-DFT method. The thermodynamic properties of both the zwitterionic and neutral form of GP at different temperatures have been calculated.

Quantum Mechanical Calculations of Monoxides of Silicon Carbide Molecules

DTIC Science & Technology

2003-03-01

Data for CO Final Energy Charge Mult Basis Set (hart) EA (eV) ZPE (hart) EA (eV) w/ ZPE 0 1 DVZ -112.6850703739 2.02121 -1 2 DVZ...Energy Charge Mult Basis Set (hart) EA (eV) ZPE (hart) EA (eV) w/ ZPE 0 1 DVZ -363.7341927429 0.617643 -1 2 DVZ -363.7114852831 0 3 DVZ...Input Geometry Output Geometry Basis Set Final Energy (hart) EA (eV) ZPE (hart) EA (eV) w/ ZPE -1 2 O-C-Si Linear O-C-Si Linear DZV -401.5363

Relativistic well-tempered Gaussian basis sets for helium through mercury. Breit interaction included

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

Okada, S.; Shinada, M.; Matsuoka, O.

1990-10-01

A systematic calculation of new relativistic Gaussian basis sets is reported. The new basis sets are similar to the previously reported ones (J. Chem. Phys. {bold 91}, 4193 (1989)), but, in the calculation, the Breit interaction has been explicitly included besides the Dirac--Coulomb Hamiltonian. They have been adopted for the calculation of the self-consistent field effect on the Breit interaction energies and are expected to be useful for the studies on higher-order effects such as the electron correlations and other quantum electrodynamical effects.

Parallel Douglas-Kroll Energy and Gradients in NWChem. Estimating Scalar Relativistic Effects Using Douglas-Kroll Contracted Basis Sets.

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

De Jong, Wibe A.; Harrison, Robert J.; Dixon, David A.

A parallel implementation of the spin-free one-electron Douglas-Kroll(-Hess) Hamiltonian (DKH) in NWChem is discussed. An efficient and accurate method to calculate DKH gradients is introduced. It is shown that the use of standard (non-relativistic) contracted basis set can produce erroneous results for elements beyond the first row elements. The generation of DKH contracted cc-pVXZ (X = D, T, Q, 5) basis sets for H, He, B - Ne, Al - Ar, and Ga - Br will be discussed.

CONSIDERATIONS FOR FAILURE PREVENTION IN AEROSPACE ELECTRICAL POWER SYSTEMS UTILIZING HIGHER VOLTAGES

DTIC Science & Technology

2017-07-01

work , the guideline document (1) provides a basis for identifying high voltage design risks, (2) defines areas of concern as a function of environment ... work , the guideline document 1) provides a basis for identifying high voltage design risks, 2) defines areas of concern as a function of environment ...pressures (y-axis - breakdown voltage [volts-peak]) As an example of the impact of the aerospace environment , consider the calculation of the safe

On the Usage of Locally Dense Basis Sets in the Calculation of NMR Indirect Nuclear Spin-Spin Coupling Constants

NASA Astrophysics Data System (ADS)

Sanchez, Marina; Provasi, Patricio F.; Aucar, Gustavo A.; Sauer, Stephan P. A.

Locally dense basis sets (

[Assessment of production of eggs of Eastern Baltic cod (Gadus morhua callarias L.) on the basis of long-term ichthyoplankton data].

PubMed

Karaseva, E M

2011-01-01

Proceeding from long-term data on the numbers of eggs of cod in ichthyoplankton, the total annual production of cod eggs at four main spawning grounds of the Baltic Sea was calculated. It was shown that the long-term fluctuations of cod egg production were positively related to the dynamics of the volume of waters coming to the Baltic Sea in years of the North Sea advections. It is suggested that this dependence was determined by a set of adaptations providing the extension of cod reproduction upon the improvement of the environment.

Near Hartree-Fock quality GTO basis sets for the first- and third-row atoms

NASA Technical Reports Server (NTRS)

Partridge, Harry

1989-01-01

Energy-optimized Gaussian-type-orbital (GTO) basis sets of accuracy approaching that of numerical Hartree-Fock computations are compiled for the elements of the first and third rows of the periodic table. The methods employed in calculating the sets are explained; the applicability of the sets to electronic-structure calculations is discussed; and the results are presented in tables and briefly characterized.

Computational tests of quantum chemical models for excited and ionized states of molecules with phosphorus and sulfur atoms.

PubMed

Hahn, David K; RaghuVeer, Krishans; Ortiz, J V

2014-05-15

Time-dependent density functional theory (TD-DFT) and electron propagator theory (EPT) are used to calculate the electronic transition energies and ionization energies, respectively, of species containing phosphorus or sulfur. The accuracy of TD-DFT and EPT, in conjunction with various basis sets, is assessed with data from gas-phase spectroscopy. TD-DFT is tested using 11 prominent exchange-correlation functionals on a set of 37 vertical and 19 adiabatic transitions. For vertical transitions, TD-CAM-B3LYP calculations performed with the MG3S basis set are lowest in overall error, having a mean absolute deviation from experiment of 0.22 eV, or 0.23 eV over valence transitions and 0.21 eV over Rydberg transitions. Using a larger basis set, aug-pc3, improves accuracy over the valence transitions via hybrid functionals, but improved accuracy over the Rydberg transitions is only obtained via the BMK functional. For adiabatic transitions, all hybrid functionals paired with the MG3S basis set perform well, and B98 is best, with a mean absolute deviation from experiment of 0.09 eV. The testing of EPT used the Outer Valence Green's Function (OVGF) approximation and the Partial Third Order (P3) approximation on 37 vertical first ionization energies. It is found that OVGF outperforms P3 when basis sets of at least triple-ζ quality in the polarization functions are used. The largest basis set used in this study, aug-pc3, obtained the best mean absolute error from both methods -0.08 eV for OVGF and 0.18 eV for P3. The OVGF/6-31+G(2df,p) level of theory is particularly cost-effective, yielding a mean absolute error of 0.11 eV.

No need for external orthogonality in subsystem density-functional theory.

PubMed

Unsleber, Jan P; Neugebauer, Johannes; Jacob, Christoph R

2016-08-03

Recent reports on the necessity of using externally orthogonal orbitals in subsystem density-functional theory (SDFT) [Annu. Rep. Comput. Chem., 8, 2012, 53; J. Phys. Chem. A, 118, 2014, 9182] are re-investigated. We show that in the basis-set limit, supermolecular Kohn-Sham-DFT (KS-DFT) densities can exactly be represented as a sum of subsystem densities, even if the subsystem orbitals are not externally orthogonal. This is illustrated using both an analytical example and in basis-set free numerical calculations for an atomic test case. We further show that even with finite basis sets, SDFT calculations using accurate reconstructed potentials can closely approach the supermolecular KS-DFT density, and that the deviations between SDFT and KS-DFT decrease as the basis-set limit is approached. Our results demonstrate that formally, there is no need to enforce external orthogonality in SDFT, even though this might be a useful strategy when developing projection-based DFT embedding schemes.

Open-ended recursive calculation of single residues of response functions for perturbation-dependent basis sets.

PubMed

Friese, Daniel H; Ringholm, Magnus; Gao, Bin; Ruud, Kenneth

2015-10-13

We present theory, implementation, and applications of a recursive scheme for the calculation of single residues of response functions that can treat perturbations that affect the basis set. This scheme enables the calculation of nonlinear light absorption properties to arbitrary order for other perturbations than an electric field. We apply this scheme for the first treatment of two-photon circular dichroism (TPCD) using London orbitals at the Hartree-Fock level of theory. In general, TPCD calculations suffer from the problem of origin dependence, which has so far been solved by using the velocity gauge for the electric dipole operator. This work now enables comparison of results from London orbital and velocity gauge based TPCD calculations. We find that the results from the two approaches both exhibit strong basis set dependence but that they are very similar with respect to their basis set convergence.

Core-core and core-valence correlation

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Taylor, Peter R.

1988-01-01

The effect of (1s) core correlation on properties and energy separations was analyzed using full configuration-interaction (FCI) calculations. The Be 1 S - 1 P, the C 3 P - 5 S and CH+ 1 Sigma + or - 1 Pi separations, and CH+ spectroscopic constants, dipole moment and 1 Sigma + - 1 Pi transition dipole moment were studied. The results of the FCI calculations are compared to those obtained using approximate methods. In addition, the generation of atomic natural orbital (ANO) basis sets, as a method for contracting a primitive basis set for both valence and core correlation, is discussed. When both core-core and core-valence correlation are included in the calculation, no suitable truncated CI approach consistently reproduces the FCI, and contraction of the basis set is very difficult. If the (nearly constant) core-core correlation is eliminated, and only the core-valence correlation is included, CASSCF/MRCI approached reproduce the FCI results and basis set contraction is significantly easier.

Metabolic vs. hedonic obesity: a conceptual distinction and its clinical implications

PubMed Central

Zhang, Y.; Mechanick, J. I.; Korner, J.; Peterli, R.

2015-01-01

Summary Body weight is determined via both metabolic and hedonic mechanisms. Metabolic regulation of body weight centres around the ‘body weight set point’, which is programmed by energy balance circuitry in the hypothalamus and other specific brain regions. The metabolic body weight set point has a genetic basis, but exposure to an obesogenic environment may elicit allostatic responses and upward drift of the set point, leading to a higher maintained body weight. However, an elevated steady‐state body weight may also be achieved without an alteration of the metabolic set point, via sustained hedonic over‐eating, which is governed by the reward system of the brain and can override homeostatic metabolic signals. While hedonic signals are potent influences in determining food intake, metabolic regulation involves the active control of both food intake and energy expenditure. When overweight is due to elevation of the metabolic set point (‘metabolic obesity’), energy expenditure theoretically falls onto the standard energy–mass regression line. In contrast, when a steady‐state weight is above the metabolic set point due to hedonic over‐eating (‘hedonic obesity’), a persistent compensatory increase in energy expenditure per unit metabolic mass may be demonstrable. Recognition of the two types of obesity may lead to more effective treatment and prevention of obesity. PMID:25588316

40 CFR 466.10 - Applicability; description of the steel basis material.

Code of Federal Regulations, 2013 CFR

2013-07-01

... steel basis material. 466.10 Section 466.10 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) EFFLUENT GUIDELINES AND STANDARDS (CONTINUED) PORCELAIN ENAMELING POINT SOURCE CATEGORY Steel Basis Material Subcategory § 466.10 Applicability; description of the steel basis material. This subpart...

40 CFR 465.10 - Applicability; description of the steel basis material subcategory.

Code of Federal Regulations, 2011 CFR

2011-07-01

... steel basis material subcategory. 465.10 Section 465.10 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) EFFLUENT GUIDELINES AND STANDARDS COIL COATING POINT SOURCE CATEGORY Steel Basis Material Subcategory § 465.10 Applicability; description of the steel basis material subcategory...

40 CFR 465.10 - Applicability; description of the steel basis material subcategory.

Code of Federal Regulations, 2010 CFR

2010-07-01

... steel basis material subcategory. 465.10 Section 465.10 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) EFFLUENT GUIDELINES AND STANDARDS COIL COATING POINT SOURCE CATEGORY Steel Basis Material Subcategory § 465.10 Applicability; description of the steel basis material subcategory...

40 CFR 466.10 - Applicability; description of the steel basis material.

Code of Federal Regulations, 2010 CFR

2010-07-01

... steel basis material. 466.10 Section 466.10 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) EFFLUENT GUIDELINES AND STANDARDS PORCELAIN ENAMELING POINT SOURCE CATEGORY Steel Basis Material Subcategory § 466.10 Applicability; description of the steel basis material. This subpart applies to...

40 CFR 466.10 - Applicability; description of the steel basis material.

Code of Federal Regulations, 2014 CFR

2014-07-01

... steel basis material. 466.10 Section 466.10 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) EFFLUENT GUIDELINES AND STANDARDS (CONTINUED) PORCELAIN ENAMELING POINT SOURCE CATEGORY Steel Basis Material Subcategory § 466.10 Applicability; description of the steel basis material. This subpart...

40 CFR 466.10 - Applicability; description of the steel basis material.

Code of Federal Regulations, 2012 CFR

2012-07-01

... steel basis material. 466.10 Section 466.10 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) EFFLUENT GUIDELINES AND STANDARDS (CONTINUED) PORCELAIN ENAMELING POINT SOURCE CATEGORY Steel Basis Material Subcategory § 466.10 Applicability; description of the steel basis material. This subpart...

40 CFR 466.10 - Applicability; description of the steel basis material.

Code of Federal Regulations, 2011 CFR

2011-07-01

... steel basis material. 466.10 Section 466.10 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) EFFLUENT GUIDELINES AND STANDARDS PORCELAIN ENAMELING POINT SOURCE CATEGORY Steel Basis Material Subcategory § 466.10 Applicability; description of the steel basis material. This subpart applies to...

Numerical judgments by chimpanzees (Pan troglodytes) in a token economy.

PubMed

Beran, Michael J; Evans, Theodore A; Hoyle, Daniel

2011-04-01

We presented four chimpanzees with a series of tasks that involved comparing two token sets or comparing a token set to a quantity of food. Selected tokens could be exchanged for food items on a one-to-one basis. Chimpanzees successfully selected the larger numerical set for comparisons of 1 to 5 items when both sets were visible and when sets were presented through one-by-one addition of tokens into two opaque containers. Two of four chimpanzees used the number of tokens and food items to guide responding in all conditions, rather than relying on token color, size, total amount, or duration of set presentation. These results demonstrate that judgments of simultaneous and sequential sets of stimuli are made by some chimpanzees on the basis of the numerousness of sets rather than other non-numerical dimensions. The tokens were treated as equivalent to food items on the basis of their numerousness, and the chimpanzees maximized reward by choosing the larger number of items in all situations.

LavaNet—Neural network development environment in a general mine planning package

NASA Astrophysics Data System (ADS)

Kapageridis, Ioannis Konstantinou; Triantafyllou, A. G.

2011-04-01

LavaNet is a series of scripts written in Perl that gives access to a neural network simulation environment inside a general mine planning package. A well known and a very popular neural network development environment, the Stuttgart Neural Network Simulator, is used as the base for the development of neural networks. LavaNet runs inside VULCAN™—a complete mine planning package with advanced database, modelling and visualisation capabilities. LavaNet is taking advantage of VULCAN's Perl based scripting environment, Lava, to bring all the benefits of neural network development and application to geologists, mining engineers and other users of the specific mine planning package. LavaNet enables easy development of neural network training data sets using information from any of the data and model structures available, such as block models and drillhole databases. Neural networks can be trained inside VULCAN™ and the results be used to generate new models that can be visualised in 3D. Direct comparison of developed neural network models with conventional and geostatistical techniques is now possible within the same mine planning software package. LavaNet supports Radial Basis Function networks, Multi-Layer Perceptrons and Self-Organised Maps.

fusionDB: assessing microbial diversity and environmental preferences via functional similarity networks

PubMed Central

Zhu, Chengsheng; Miller, Maximilian

2018-01-01

Abstract Microbial functional diversification is driven by environmental factors, i.e. microorganisms inhabiting the same environmental niche tend to be more functionally similar than those from different environments. In some cases, even closely phylogenetically related microbes differ more across environments than across taxa. While microbial similarities are often reported in terms of taxonomic relationships, no existing databases directly link microbial functions to the environment. We previously developed a method for comparing microbial functional similarities on the basis of proteins translated from their sequenced genomes. Here, we describe fusionDB, a novel database that uses our functional data to represent 1374 taxonomically distinct bacteria annotated with available metadata: habitat/niche, preferred temperature, and oxygen use. Each microbe is encoded as a set of functions represented by its proteome and individual microbes are connected via common functions. Users can search fusionDB via combinations of organism names and metadata. Moreover, the web interface allows mapping new microbial genomes to the functional spectrum of reference bacteria, rendering interactive similarity networks that highlight shared functionality. fusionDB provides a fast means of comparing microbes, identifying potential horizontal gene transfer events, and highlighting key environment-specific functionality. PMID:29112720

Correlation consistent basis sets for actinides. I. The Th and U atoms

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

Peterson, Kirk A., E-mail: kipeters@wsu.edu

New correlation consistent basis sets based on both pseudopotential (PP) and all-electron Douglas-Kroll-Hess (DKH) Hamiltonians have been developed from double- to quadruple-zeta quality for the actinide atoms thorium and uranium. Sets for valence electron correlation (5f6s6p6d), cc − pV nZ − PP and cc − pV nZ − DK3, as well as outer-core correlation (valence + 5s5p5d), cc − pwCV nZ − PP and cc − pwCV nZ − DK3, are reported (n = D, T, Q). The -PP sets are constructed in conjunction with small-core, 60-electron PPs, while the -DK3 sets utilized the 3rd-order Douglas-Kroll-Hess scalar relativistic Hamiltonian. Bothmore » series of basis sets show systematic convergence towards the complete basis set limit, both at the Hartree-Fock and correlated levels of theory, making them amenable to standard basis set extrapolation techniques. To assess the utility of the new basis sets, extensive coupled cluster composite thermochemistry calculations of ThF{sub n} (n = 2 − 4), ThO{sub 2}, and UF{sub n} (n = 4 − 6) have been carried out. After accurately accounting for valence and outer-core correlation, spin-orbit coupling, and even Lamb shift effects, the final 298 K atomization enthalpies of ThF{sub 4}, ThF{sub 3}, ThF{sub 2}, and ThO{sub 2} are all within their experimental uncertainties. Bond dissociation energies of ThF{sub 4} and ThF{sub 3}, as well as UF{sub 6} and UF{sub 5}, were similarly accurate. The derived enthalpies of formation for these species also showed a very satisfactory agreement with experiment, demonstrating that the new basis sets allow for the use of accurate composite schemes just as in molecular systems composed only of lighter atoms. The differences between the PP and DK3 approaches were found to increase with the change in formal oxidation state on the actinide atom, approaching 5-6 kcal/mol for the atomization enthalpies of ThF{sub 4} and ThO{sub 2}. The DKH3 atomization energy of ThO{sub 2} was calculated to be smaller than the DKH2 value by ∼1 kcal/mol.« less

Regulation of Facial Morphogenesis by Endothelin Signaling: Insights from Mice and Fish

PubMed Central

Clouthier, David E.; Garcia, Elvin; Schilling, Thomas F.

2010-01-01

Craniofacial morphogenesis is accomplished through a complex set of developmental events, most of which are initiated in neural crest cells within the pharyngeal arches. Local patterning cues from the surrounding environment induce gene expression within neural crest cells, leading to formation of a diverse set of skeletal elements. Endothelin-1 (Edn1) is one of the primary signals that establish the identities of neural crest cells within the mandibular portion of the first pharyngeal arch. Signaling through its cognate receptor, the endothelin-A receptor, is critical for patterning the ventral/distal portion of the arch (lower jaw) and also participates with Hox genes in patterning more posterior arches. Edn1/Ednra signaling is highly conserved between mouse and zebrafish, and genetic analyses in these two species have provided complementary insights into the patterning cues responsible for establishing the craniofacial complex as well as the genetic basis of facial birth defect syndromes. PMID:20684004

Segmented all-electron Gaussian basis sets of double and triple zeta qualities for Fr, Ra, and Ac

NASA Astrophysics Data System (ADS)

Campos, C. T.; de Oliveira, A. Z.; Ferreira, I. B.; Jorge, F. E.; Martins, L. S. C.

2017-05-01

Segmented all-electron basis sets of valence double and triple zeta qualities plus polarization functions for the elements Fr, Ra, and Ac are generated using non-relativistic and Douglas-Kroll-Hess (DKH) Hamiltonians. The sets are augmented with diffuse functions with the purpose to describe appropriately the electrons far from the nuclei. At the DKH-B3LYP level, first atomic ionization energies and bond lengths, dissociation energies, and polarizabilities of a sample of diatomics are calculated. Comparison with theoretical and experimental data available in the literature is carried out. It is verified that despite the small sizes of the basis sets, they are yet reliable.

Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell π-conjugated systems

NASA Astrophysics Data System (ADS)

Champagne, Benoı̂t; Botek, Edith; Nakano, Masayoshi; Nitta, Tomoshige; Yamaguchi, Kizashi

2005-03-01

The basis set and electron correlation effects on the static polarizability (α) and second hyperpolarizability (γ) are investigated ab initio for two model open-shell π-conjugated systems, the C5H7 radical and the C6H8 radical cation in their doublet state. Basis set investigations evidence that the linear and nonlinear responses of the radical cation necessitate the use of a less extended basis set than its neutral analog. Indeed, double-zeta-type basis sets supplemented by a set of d polarization functions but no diffuse functions already provide accurate (hyper)polarizabilities for C6H8 whereas diffuse functions are compulsory for C5H7, in particular, p diffuse functions. In addition to the 6-31G*+pd basis set, basis sets resulting from removing not necessary diffuse functions from the augmented correlation consistent polarized valence double zeta basis set have been shown to provide (hyper)polarizability values of similar quality as more extended basis sets such as augmented correlation consistent polarized valence triple zeta and doubly augmented correlation consistent polarized valence double zeta. Using the selected atomic basis sets, the (hyper)polarizabilities of these two model compounds are calculated at different levels of approximation in order to assess the impact of including electron correlation. As a function of the method of calculation antiparallel and parallel variations have been demonstrated for α and γ of the two model compounds, respectively. For the polarizability, the unrestricted Hartree-Fock and unrestricted second-order Møller-Plesset methods bracket the reference value obtained at the unrestricted coupled cluster singles and doubles with a perturbative inclusion of the triples level whereas the projected unrestricted second-order Møller-Plesset results are in much closer agreement with the unrestricted coupled cluster singles and doubles with a perturbative inclusion of the triples values than the projected unrestricted Hartree-Fock results. Moreover, the differences between the restricted open-shell Hartree-Fock and restricted open-shell second-order Møller-Plesset methods are small. In what concerns the second hyperpolarizability, the unrestricted Hartree-Fock and unrestricted second-order Møller-Plesset values remain of similar quality while using spin-projected schemes fails for the charged system but performs nicely for the neutral one. The restricted open-shell schemes, and especially the restricted open-shell second-order Møller-Plesset method, provide for both compounds γ values close to the results obtained at the unrestricted coupled cluster level including singles and doubles with a perturbative inclusion of the triples. Thus, to obtain well-converged α and γ values at low-order electron correlation levels, the removal of spin contamination is a necessary but not a sufficient condition. Density-functional theory calculations of α and γ have also been carried out using several exchange-correlation functionals. Those employing hybrid exchange-correlation functionals have been shown to reproduce fairly well the reference coupled cluster polarizability and second hyperpolarizability values. In addition, inclusion of Hartree-Fock exchange is of major importance for determining accurate polarizability whereas for the second hyperpolarizability the gradient corrections are large.

Paleoenvironmental basis of cognitive evolution in great apes.

PubMed

Potts, Richard

2004-03-01

A bias favoring tree-dominated habitats and ripe-fruit frugivory has persisted in great ape evolution since the early Miocene. This bias is indicated by fossil ape paleoenvironments, molar morphology, dental microwear, the geographic pattern of extinctions, and extant apes' reliance on wooded settings. The ephemeral aspect of high-quality fruit has placed a premium on cognitive and social means of finding and defending food sources, and appears related to great apes' affinity since the Miocene for wooded, fruit-rich environments. These habitats have, however, undergone a severe withdrawal toward the low latitudes of Africa and Southeast Asia since the late Miocene, corresponding to a decline in the diversity of great apes beginning 9.5 million years ago. Plio-Pleistocene records imply that wooded settings of Africa and SE Asia were prone to substantial fragmentation and coalescence. Once apes were confined to equatorial settings, therefore, habitat instability heightened the spatial/temporal uncertainty of ripe-fruit sources. Prolonged learning, the assignment of attributes to distant places, mental representation, and reliance on fallback foods were all favored in this dynamic environmental context. These abilities helped sustain forest frugivory in most lineages. Fluid social grouping afforded the animals opportunities to locate ephemeral foods in continuous and fragmented forests. Fission-fusion grouping also magnified the problems of object impermanence (of individuals) and dispersion manifested by food sources in the ecological realm. Thus the spatial and temporal dynamics of fruit and wooded habitats since the Miocene are reflected in important components of great ape cognition, foraging, and sociality. In contrast to great apes, cercopithecoid monkeys have increased their plant dietary options and diversified in seasonal environments since the late Miocene. Early hominins eventually severed the habitat bias that characterized the evolution of great apes, and later expanded into diverse environments. Copyright 2004 Wiley-Liss, Inc.

Rational Density Functional Selection Using Game Theory.

PubMed

McAnanama-Brereton, Suzanne; Waller, Mark P

2018-01-22

Theoretical chemistry has a paradox of choice due to the availability of a myriad of density functionals and basis sets. Traditionally, a particular density functional is chosen on the basis of the level of user expertise (i.e., subjective experiences). Herein we circumvent the user-centric selection procedure by describing a novel approach for objectively selecting a particular functional for a given application. We achieve this by employing game theory to identify optimal functional/basis set combinations. A three-player (accuracy, complexity, and similarity) game is devised, through which Nash equilibrium solutions can be obtained. This approach has the advantage that results can be systematically improved by enlarging the underlying knowledge base, and the deterministic selection procedure mathematically justifies the density functional and basis set selections.

Assessment of multireference approaches to explicitly correlated full configuration interaction quantum Monte Carlo

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

Kersten, J. A. F., E-mail: jennifer.kersten@cantab.net; Alavi, Ali, E-mail: a.alavi@fkf.mpg.de; Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart

2016-08-07

The Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method has proved able to provide near-exact solutions to the electronic Schrödinger equation within a finite orbital basis set, without relying on an expansion about a reference state. However, a drawback to the approach is that being based on an expansion of Slater determinants, the FCIQMC method suffers from a basis set incompleteness error that decays very slowly with the size of the employed single particle basis. The FCIQMC results obtained in a small basis set can be improved significantly with explicitly correlated techniques. Here, we present a study that assesses andmore » compares two contrasting “universal” explicitly correlated approaches that fit into the FCIQMC framework: the [2]{sub R12} method of Kong and Valeev [J. Chem. Phys. 135, 214105 (2011)] and the explicitly correlated canonical transcorrelation approach of Yanai and Shiozaki [J. Chem. Phys. 136, 084107 (2012)]. The former is an a posteriori internally contracted perturbative approach, while the latter transforms the Hamiltonian prior to the FCIQMC simulation. These comparisons are made across the 55 molecules of the G1 standard set. We found that both methods consistently reduce the basis set incompleteness, for accurate atomization energies in small basis sets, reducing the error from 28 mE{sub h} to 3-4 mE{sub h}. While many of the conclusions hold in general for any combination of multireference approaches with these methodologies, we also consider FCIQMC-specific advantages of each approach.« less

The basis of clinical tribalism, hierarchy and stereotyping: a laboratory-controlled teamwork experiment

PubMed Central

Braithwaite, Jeffrey; Clay-Williams, Robyn; Vecellio, Elia; Marks, Danielle; Hooper, Tamara; Westbrook, Mary; Westbrook, Johanna; Blakely, Brette; Ludlow, Kristiana

2016-01-01

Objectives To examine the basis of multidisciplinary teamwork. In real-world healthcare settings, clinicians often cluster in profession-based tribal silos, form hierarchies and exhibit stereotypical behaviours. It is not clear whether these social structures are more a product of inherent characteristics of the individuals or groups comprising the professions, or attributable to a greater extent to workplace factors. Setting Controlled laboratory environment with well-appointed, quiet rooms and video and audio equipment. Participants Clinical professionals (n=133) divided into 35 groups of doctors, nurses and allied health professions, or mixed professions. Interventions Participants engaged in one of three team tasks, and their performance was video-recorded and assessed. Primary and secondary measures Primary: teamwork performance. Secondary, pre-experimental: a bank of personality questionnaires designed to assess participants’ individual differences. Postexperimental: the 16-item Mayo High Performance Teamwork Scale (MHPTS) to measure teamwork skills; this was self-assessed by participants and also by external raters. In addition, external, arm's length blinded observations of the videotapes were conducted. Results At baseline, there were few significant differences between the professions in collective orientation, most of the personality factors, Machiavellianism and conservatism. Teams generally functioned well, with effective relationships, and exhibited little by way of discernible tribal or hierarchical behaviours, and no obvious differences between groups (F (3, 31)=0.94, p=0.43). Conclusions Once clinicians are taken out of the workplace and put in controlled settings, tribalism, hierarchical and stereotype behaviours largely dissolve. It is unwise therefore to attribute these factors to fundamental sociological or psychological differences between individuals in the professions, or aggregated group differences. Workplace cultures are more likely to be influential in shaping such behaviours. The results underscore the importance of culture and context in improvement activities. Future initiatives should factor in culture and context as well as individuals’ or professions’ characteristics as the basis for inducing more lateral teamwork or better interprofessional collaboration. PMID:27473955

Detailed Wave Function Analysis for Multireference Methods: Implementation in the Molcas Program Package and Applications to Tetracene.

PubMed

Plasser, Felix; Mewes, Stefanie A; Dreuw, Andreas; González, Leticia

2017-11-14

High-level multireference computations on electronically excited and charged states of tetracene are performed, and the results are analyzed using an extensive wave function analysis toolbox that has been newly implemented in the Molcas program package. Aside from verifying the strong effect of dynamic correlation, this study reveals an unexpected critical influence of the atomic orbital basis set. It is shown that different polarized double-ζ basis sets produce significantly different results for energies, densities, and overall wave functions, with the best performance obtained for the atomic natural orbital (ANO) basis set by Pierloot et al. Strikingly, the ANO basis set not only reproduces the energies but also performs exceptionally well in terms of describing the diffuseness of the different states and of their attachment/detachment densities. This study, thus, not only underlines the fact that diffuse basis functions are needed for an accurate description of the electronic wave functions but also shows that, at least for the present example, it is enough to include them implicitly in the contraction scheme.

The toxicity of molybdate to freshwater and marine organisms. II. Effects assessment of molybdate in the aquatic environment under REACH.

PubMed

Heijerick, D G; Regoli, L; Carey, S

2012-10-01

The REACH Molybdenum Consortium initiated an extensive research program in order to generate robust PNECs, based on the SSD approach, for both the freshwater and marine environments. This activity was part of the REACH dossier preparation and to form the basis for scientific dialogues with other national and international regulatory authorities. Chronic ecotoxicity data sets for the freshwater and marine environments served as starting point for the derivation of PNECs for both compartments, in accordance with the recommended derivation procedures established by the European Chemicals Agency (ECHA). The HC(5,50%)s that were derived from the generated Species Sensitivity Distributions were 38.2 mg Mo/L and 5.75 mg Mo/L for the freshwater and marine water compartment, respectively. Uncertainty analysis on both data sets and available data on bioaccumulation at high exposure levels justified an assessment factor of 3 on both HC(5,50%) leading to a PNEC(freshwater) of 12.7 mg Mo/L and a PNEC(marine) of 1.92 mg Mo/L. As there are currently insufficient ecotoxicological data available for the derivation of PNECs in the sediment compartment, the equilibrium partitioning method was applied; typical K(D)-values for both the freshwater and marine compartments were identified and combined with the respective PNEC, leading to a PNEC(sediment) of 22,600 mg/kg dry weight and 1980 mg/kg dry weight for freshwater and marine sediments, respectively. The chronic data sets were also used for the derivation of final chronic values using the procedures that are outlined by the US Environmental Protection Agency for deriving such water benchmarks. Comparing PNECs with FCVs showed that both methodologies result in comparable protective concentration levels for molybdenum in the environment. Copyright © 2012 Elsevier B.V. All rights reserved.

Maceral and palynomorph facies from two tertiary peat-forming environments in the Powder River Basin, U.S.A.

USGS Publications Warehouse

Moore, T.A.; Stanton, R.W.; Pocknall, D.T.; Glores, R.M.

1990-01-01

The differences between the depositional settings of the Smith and Anderson subbituminous coal beds (Paleocene, central Powder River Basin, U.S.A.) are interpreted on the basis of their petrographic composition and palynologic assemblages. The Smith coal bed is relatively thin ( 50 m) sandstone bodies of an abandoned meander-belt complex, the coal bed is generally thicker (> 7 m) and more widespread (> 15 km) in extent than the Smith coal bed. The sands provided a relatively stable, poorly compactable platform that was favorable to the growth of large, arborescent vegetation, such as the dominant ancestral Glyptostrobus, as well as ancestral Nyssa, Carya, and Betulaceae in a well-drained but moist swamp environment. The stability of the peat-forming environment resulted in a raised peat deposit of relatively uniform paleoflora and peat composition. In the thicker areas of the Anderson coal bed, the upward increase in carbonized plant components indicates a progressively drier or better-drained swamp environment. Intervals within the coal bed that overlie or are lateral to crevasse-splay deposits contain a high concentration of pollen attributable to Pterocarya and an absence of carbonized plant remains, an indication that ancestral Pterocarya preferred a water-saturated environment close to the edge of the swamp where detrial influx occurred. ?? 1990.

Performance Basis for Airborne Separation

NASA Technical Reports Server (NTRS)

Wing, David J.

2008-01-01

Emerging applications of Airborne Separation Assistance System (ASAS) technologies make possible new and powerful methods in Air Traffic Management (ATM) that may significantly improve the system-level performance of operations in the future ATM system. These applications typically involve the aircraft managing certain components of its Four Dimensional (4D) trajectory within the degrees of freedom defined by a set of operational constraints negotiated with the Air Navigation Service Provider. It is hypothesized that reliable individual performance by many aircraft will translate into higher total system-level performance. To actually realize this improvement, the new capabilities must be attracted to high demand and complexity regions where high ATM performance is critical. Operational approval for use in such environments will require participating aircraft to be certified to rigorous and appropriate performance standards. Currently, no formal basis exists for defining these standards. This paper provides a context for defining the performance basis for 4D-ASAS operations. The trajectory constraints to be met by the aircraft are defined, categorized, and assessed for performance requirements. A proposed extension of the existing Required Navigation Performance (RNP) construct into a dynamic standard (Dynamic RNP) is outlined. Sample data is presented from an ongoing high-fidelity batch simulation series that is characterizing the performance of an advanced 4D-ASAS application. Data of this type will contribute to the evaluation and validation of the proposed performance basis.

DeafSpace and the principles of universal design.

PubMed

Edwards, Claire; Harold, Gill

2014-01-01

Recent debates about the epistemological origins of Universal Design (UD) have questioned how far universalist design approaches can address the particularities and diversities of the human form through a series of standardised, technical responses. This article contributes to these debates by discussing an emergent architectural paradigm known as DeafSpace, which articulates a set of design principles originating from the d/Deaf community in the US. Commentary. DeafSpace has emerged as a design paradigm rooted in an expression of d/Deaf cultural identity based around sign language, rather than as a response designed to compensate for, or minimise, impairment. It distinguishes itself from UD by articulating a more user-centred design process, but its principles are arguably rooted in notions of d/Deaf identity based around consensus and homogeneity, with less attention paid to the socio-political contexts which shape diverse experiences of d/Deafness and the exclusion(s) of d/Deaf people from the built environment. While proponents of DeafSpace argue that UD and DeafSpace are not mutually exclusive, nor DeafSpace principles applicable only to d/Deaf people, questions remain about the type of spaces DeafSpace creates, most notably whether they lead to the creation of particularist spaces of and for the d/Deaf community, or reflect a set of design principles which can be embedded across a range of different environments. Implications for Rehabilitation UD as a basis for rehabilitation has been critiqued on the basis that creates "standardised", or universal solutions, thus negating the particularities of the human form. DeafSpace is an architectural paradigm rooted in socio-linguistic understandings of Deafness and the cultural identity of the Deaf community. It challenges UD's technocratic emphasis on minimising impairment and asserts design which is rooted in a more qualitative understanding of individuals' relationship with their environment. DeafSpace seeks to place the user more centrally in the design process and draw on the experiential knowledge of (Deaf) users. However, it has less to say about the often exclusionary socio-political relations which underlie the built environment and shape the diverse experience of deafness. DeafSpace raises questions about how the needs of particular groups can be met through UD principles and in turn whether DeafSpace principles lead to the creation of separate spaces for the D/deaf community.

Wireless Adaptive Therapeutic TeleGaming in a Pervasive Computing Environment

NASA Astrophysics Data System (ADS)

Peters, James F.; Szturm, Tony; Borkowski, Maciej; Lockery, Dan; Ramanna, Sheela; Shay, Barbara

This chapter introduces a wireless, pervasive computing approach to adaptive therapeutic telegaming considered in the context of near set theory. Near set theory provides a formal basis for observation, comparison and classification of perceptual granules. A perceptual granule is defined by a collection of objects that are graspable by the senses or by the mind. In the proposed pervasive computing approach to telegaming, a handicapped person (e.g., stroke patient with limited hand, finger, arm function) plays a video game by interacting with familiar instrumented objects such as cups, cutlery, soccer balls, nozzles, screw top-lids, spoons, so that the technology that makes therapeutic exercise game-playing possible is largely invisible (Archives of Physical Medicine and Rehabilitation 89:2213-2217, 2008). The basic approach to adaptive learning (AL) in the proposed telegaming environment is ethology-inspired and is quite different from the traditional approach to reinforcement learning. In biologically-inspired learning, organisms learn to achieve some goal by durable modification of behaviours in response to signals from the environment resulting from specific experiences (Animal Behavior, 1995). The term adaptive is used here in an ethological sense, where learning by an organism results from modifying behaviour in response to perceived changes in the environment. To instill adaptivity in a video game, it is assumed that learning by a video game is episodic. During an episode, the behaviour of a player is measured indirectly by tracking the occurrence of gaming events such as a hit or a miss of a target (e.g., hitting a moving ball with a game paddle). An ethogram provides a record of behaviour feature values that provide a basis a functional registry for handicapped players for gaming adaptivity. An important practical application of adaptive gaming is therapeutic rehabilitation exercise carried out in parallel with playing action video games. Enjoyable and engaging interactive gaming will motivate patients to complete the rehabilitation process. Adaptivity is seen as a way to make action games more accessible to those who have physical and cognitive impairments. The telegaming system connects to the internet and implements a feed-and-forward mechanism that transmits gaming session tables after each gaming session to a remote registry accessible to therapists and researchers. The contribution of this chapter is the introduction of a framework for wireless telegaming useful in therapeutic rehabilitation.

Synthesis, thermogravimetric, spectroscopic and theoretical characterization of copper(II) complex with 4-chloro-2-nitrobenzenosulfonamide

NASA Astrophysics Data System (ADS)

Camí, G.; Chacón Villalba, E.; Di Santi, Y.; Colinas, P.; Estiu, G.; Soria, D. B.

2011-05-01

4-Chloro-2-nitrobenzenesulfonamide (ClNbsa) was purified and characterized. A new copper(II) complex, [Cu(ClNbsa) 2(NH 3) 2], has been prepared using the sulfonamide as ligand. The thermal behavior of both, the ligand and the Cu(II) complex, was investigated by thermogravimetric analyses (TG) and differential thermal analysis (DT), and the electronic characteristics analyzed by UV-VIS, FTIR, Raman and 1H NMR spectroscopies. The experimental IR, Raman and UV-VIS spectra have been assigned on the basis of DFT calculations at the B3LYP level of theory using the standard (6-31 + G ∗∗) basis set. The geometries have been fully optimized in vacuum and in modeled dimethylsulfoxide (DMSO) solvent, using for the latter a continuum solvation model that reproduced the experimental conditions of the UV-VIS spectroscopy. The theoretical results converged to stable conformations for the free sulfonamide and for the complex, suggesting for the latter a distorted square planar geometry in both environments.

Controlling Herds of Cooperative Robots

NASA Technical Reports Server (NTRS)

Quadrelli, Marco B.

2006-01-01

A document poses, and suggests a program of research for answering, questions of how to achieve autonomous operation of herds of cooperative robots to be used in exploration and/or colonization of remote planets. In a typical scenario, a flock of mobile sensory robots would be deployed in a previously unexplored region, one of the robots would be designated the leader, and the leader would issue commands to move the robots to different locations or aim sensors at different targets to maximize scientific return. It would be necessary to provide for this hierarchical, cooperative behavior even in the face of such unpredictable factors as terrain obstacles. A potential-fields approach is proposed as a theoretical basis for developing methods of autonomous command and guidance of a herd. A survival-of-the-fittest approach is suggested as a theoretical basis for selection, mutation, and adaptation of a description of (1) the body, joints, sensors, actuators, and control computer of each robot, and (2) the connectivity of each robot with the rest of the herd, such that the herd could be regarded as consisting of a set of artificial creatures that evolve to adapt to a previously unknown environment. A distributed simulation environment has been developed to test the proposed approaches in the Titan environment. One blimp guides three surface sondes via a potential field approach. The results of the simulation demonstrate that the method used for control is feasible, even if significant uncertainty exists in the dynamics and environmental models, and that the control architecture provides the autonomy needed to enable surface science data collection.

40 CFR 466.20 - Applicability; description of the cast iron basis material subcategory.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 29 2010-07-01 2010-07-01 false Applicability; description of the cast... Cast Iron Basis Material Subcategory § 466.20 Applicability; description of the cast iron basis... of pollutants into publicly owned treatment works from porcelain enameling of cast iron basis...

Convergence of third order correlation energy in atoms and molecules.

PubMed

Kahn, Kalju; Granovsky, Alex A; Noga, Jozef

2007-01-30

We have investigated the convergence of third order correlation energy within the hierarchies of correlation consistent basis sets for helium, neon, and water, and for three stationary points of hydrogen peroxide. This analysis confirms that singlet pair energies converge much slower than triplet pair energies. In addition, singlet pair energies with (aug)-cc-pVDZ and (aug)-cc-pVTZ basis sets do not follow a converging trend and energies with three basis sets larger than aug-cc-pVTZ are generally required for reliable extrapolations of third order correlation energies, making so the explicitly correlated R12 calculations preferable.

Sensitivity of the Properties of Ruthenium “Blue Dimer” to Method, Basis Set, and Continuum Model

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

Ozkanlar, Abdullah; Clark, Aurora E.

2012-05-23

The ruthenium “blue dimer” [(bpy)2RuIIIOH2]2O4+ is best known as the first well-defined molecular catalyst for water oxidation. It has been subject to numerous computational studies primarily employing density functional theory. However, those studies have been limited in the functionals, basis sets, and continuum models employed. The controversy in the calculated electronic structure and the reaction energetics of this catalyst highlights the necessity of benchmark calculations that explore the role of density functionals, basis sets, and continuum models upon the essential features of blue-dimer reactivity. In this paper, we report Kohn-Sham complete basis set (KS-CBS) limit extrapolations of the electronic structuremore » of “blue dimer” using GGA (BPW91 and BP86), hybrid-GGA (B3LYP), and meta-GGA (M06-L) density functionals. The dependence of solvation free energy corrections on the different cavity types (UFF, UA0, UAHF, UAKS, Bondi, and Pauling) within polarizable and conductor-like polarizable continuum model has also been investigated. The most common basis sets of double-zeta quality are shown to yield results close to the KS-CBS limit; however, large variations are observed in the reaction energetics as a function of density functional and continuum cavity model employed.« less

Application of the dual-kinetic-balance sets in the relativistic many-body problem of atomic structure

NASA Astrophysics Data System (ADS)

Beloy, Kyle; Derevianko, Andrei

2008-09-01

The dual-kinetic-balance (DKB) finite basis set method for solving the Dirac equation for hydrogen-like ions [V.M. Shabaev et al., Phys. Rev. Lett. 93 (2004) 130405] is extended to problems with a non-local spherically-symmetric Dirac-Hartree-Fock potential. We implement the DKB method using B-spline basis sets and compare its performance with the widely-employed approach of Notre Dame (ND) group [W.R. Johnson, S.A. Blundell, J. Sapirstein, Phys. Rev. A 37 (1988) 307-315]. We compare the performance of the ND and DKB methods by computing various properties of Cs atom: energies, hyperfine integrals, the parity-non-conserving amplitude of the 6s-7s transition, and the second-order many-body correction to the removal energy of the valence electrons. We find that for a comparable size of the basis set the accuracy of both methods is similar for matrix elements accumulated far from the nuclear region. However, for atomic properties determined by small distances, the DKB method outperforms the ND approach. In addition, we present a strategy for optimizing the size of the basis sets by choosing progressively smaller number of basis functions for increasingly higher partial waves. This strategy exploits suppression of contributions of high partial waves to typical many-body correlation corrections.

Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers.

PubMed

Jankowska, Marzena; Kupka, Teobald; Stobiński, Leszek; Faber, Rasmus; Lacerda, Evanildo G; Sauer, Stephan P A

2016-02-05

Hartree-Fock and density functional theory with the hybrid B3LYP and general gradient KT2 exchange-correlation functionals were used for nonrelativistic and relativistic nuclear magnetic shielding calculations of helium, neon, argon, krypton, and xenon dimers and free atoms. Relativistic corrections were calculated with the scalar and spin-orbit zeroth-order regular approximation Hamiltonian in combination with the large Slater-type basis set QZ4P as well as with the four-component Dirac-Coulomb Hamiltonian using Dyall's acv4z basis sets. The relativistic corrections to the nuclear magnetic shieldings and chemical shifts are combined with nonrelativistic coupled cluster singles and doubles with noniterative triple excitations [CCSD(T)] calculations using the very large polarization-consistent basis sets aug-pcSseg-4 for He, Ne and Ar, aug-pcSseg-3 for Kr, and the AQZP basis set for Xe. For the dimers also, zero-point vibrational (ZPV) corrections are obtained at the CCSD(T) level with the same basis sets were added. Best estimates of the dimer chemical shifts are generated from these nuclear magnetic shieldings and the relative importance of electron correlation, ZPV, and relativistic corrections for the shieldings and chemical shifts is analyzed. © 2015 Wiley Periodicals, Inc.

Comparison of one-particle basis set extrapolation to explicitly correlated methods for the calculation of accurate quartic force fields, vibrational frequencies, and spectroscopic constants: Application to H2O, N2H+, NO2+, and C2H2

NASA Astrophysics Data System (ADS)

Huang, Xinchuan; Valeev, Edward F.; Lee, Timothy J.

2010-12-01

One-particle basis set extrapolation is compared with one of the new R12 methods for computing highly accurate quartic force fields (QFFs) and spectroscopic data, including molecular structures, rotational constants, and vibrational frequencies for the H2O, N2H+, NO2+, and C2H2 molecules. In general, agreement between the spectroscopic data computed from the best R12 and basis set extrapolation methods is very good with the exception of a few parameters for N2H+ where it is concluded that basis set extrapolation is still preferred. The differences for H2O and NO2+ are small and it is concluded that the QFFs from both approaches are more or less equivalent in accuracy. For C2H2, however, a known one-particle basis set deficiency for C-C multiple bonds significantly degrades the quality of results obtained from basis set extrapolation and in this case the R12 approach is clearly preferred over one-particle basis set extrapolation. The R12 approach used in the present study was modified in order to obtain high precision electronic energies, which are needed when computing a QFF. We also investigated including core-correlation explicitly in the R12 calculations, but conclude that current approaches are lacking. Hence core-correlation is computed as a correction using conventional methods. Considering the results for all four molecules, it is concluded that R12 methods will soon replace basis set extrapolation approaches for high accuracy electronic structure applications such as computing QFFs and spectroscopic data for comparison to high-resolution laboratory or astronomical observations, provided one uses a robust R12 method as we have done here. The specific R12 method used in the present study, CCSD(T)R12, incorporated a reformulation of one intermediate matrix in order to attain machine precision in the electronic energies. Final QFFs for N2H+ and NO2+ were computed, including basis set extrapolation, core-correlation, scalar relativity, and higher-order correlation and then used to compute highly accurate spectroscopic data for all isotopologues. Agreement with high-resolution experiment for 14N2H+ and 14N2D+ was excellent, but for 14N16O2+ agreement for the two stretching fundamentals is outside the expected residual uncertainty in the theoretical values, and it is concluded that there is an error in the experimental quantities. It is hoped that the highly accurate spectroscopic data presented for the minor isotopologues of N2H+ and NO2+ will be useful in the interpretation of future laboratory or astronomical observations.

Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?

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

Sylvetsky, Nitai, E-mail: gershom@weizmann.ac.il; Martin, Jan M. L., E-mail: gershom@weizmann.ac.il; Peterson, Kirk A., E-mail: kipeters@wsu.edu

2016-06-07

In the context of high-accuracy computational thermochemistry, the valence coupled cluster with all singles and doubles (CCSD) correlation component of molecular atomization energies presents the most severe basis set convergence problem, followed by the (T) component. In the present paper, we make a detailed comparison, for an expanded version of the W4-11 thermochemistry benchmark, between, on the one hand, orbital-based CCSD/AV{5,6}Z + d and CCSD/ACV{5,6}Z extrapolation, and on the other hand CCSD-F12b calculations with cc-pVQZ-F12 and cc-pV5Z-F12 basis sets. This latter basis set, now available for H–He, B–Ne, and Al–Ar, is shown to be very close to the basis setmore » limit. Apparent differences (which can reach 0.35 kcal/mol for systems like CCl{sub 4}) between orbital-based and CCSD-F12b basis set limits disappear if basis sets with additional radial flexibility, such as ACV{5,6}Z, are used for the orbital calculation. Counterpoise calculations reveal that, while total atomization energies with V5Z-F12 basis sets are nearly free of BSSE, orbital calculations have significant BSSE even with AV(6 + d)Z basis sets, leading to non-negligible differences between raw and counterpoise-corrected extrapolated limits. This latter problem is greatly reduced by switching to ACV{5,6}Z core-valence basis sets, or simply adding an additional zeta to just the valence orbitals. Previous reports that all-electron approaches like HEAT (high-accuracy extrapolated ab-initio thermochemistry) lead to different CCSD(T) limits than “valence limit + CV correction” approaches like Feller-Peterson-Dixon and Weizmann-4 (W4) theory can be rationalized in terms of the greater radial flexibility of core-valence basis sets. For (T) corrections, conventional CCSD(T)/AV{Q,5}Z + d calculations are found to be superior to scaled or extrapolated CCSD(T)-F12b calculations of similar cost. For a W4-F12 protocol, we recommend obtaining the Hartree-Fock and valence CCSD components from CCSD-F12b/cc-pV{Q,5}Z-F12 calculations, but the (T) component from conventional CCSD(T)/aug’-cc-pV{Q,5}Z + d calculations using Schwenke’s extrapolation; post-CCSD(T), core-valence, and relativistic corrections are to be obtained as in the original W4 theory. W4-F12 is found to agree slightly better than W4 with ATcT (active thermochemical tables) data, at a substantial saving in computation time and especially I/O overhead. A W4-F12 calculation on benzene is presented as a proof of concept.« less

Mapping QTL Associated with Photoperiod Sensitivity and Assessing the Importance of QTL×Environment Interaction for Flowering Time in Maize

PubMed Central

Wang, Cuiling; Chen, Yanhui; Ku, Lixia; Wang, Tiegu; Sun, Zhaohui; Cheng, Fangfang; Wu, Liancheng

2010-01-01

Background An understanding of the genetic determinism of photoperiod response of flowering is a prerequisite for the successful exchange of germplasm across different latitudes. In order to contribute to resolve the genetic basis of photoperiod sensitivity in maize, a set of 201 recombinant inbred lines (RIL), derived from a temperate and tropical inbred line cross were evaluated in 5 field trials spread in short- and long-day environments. Methodology/Principal Findings Firstly, QTL analyses for flowering time and photoperiod sensitivity in maize were conducted in individual photoperiod environments separately, and then, the total genetic effect was partitioned into additive effect (A) and additive-by-environment interaction effect (AE) by using a mixed-model-based composite interval mapping (MCIM) method. Conclusions/Significance Seven putative QTL were found associated with DPS thermal time based on the data estimated in individual environments. Nine putative QTL were found associated with DPS thermal time across environments and six of them showed significant QTL×enviroment (QE) interactions. Three QTL for photoperiod sensitivity were identified on chromosome 4, 9 and 10, which had the similar position to QTL for DPS thermal time in the two long-day environment. The major photoperiod sensitive loci qDPS10 responded to both short and long-day photoperiod environments and had opposite effects in different photoperiod environment. The QTL qDPS3, which had the greatest additive effect exclusively in the short-day environment, were photoperiod independent and should be classified in autonomous promotion pathway. PMID:21124912

The statistical analysis of multi-environment data: modeling genotype-by-environment interaction and its genetic basis

PubMed Central

Malosetti, Marcos; Ribaut, Jean-Marcel; van Eeuwijk, Fred A.

2013-01-01

Genotype-by-environment interaction (GEI) is an important phenomenon in plant breeding. This paper presents a series of models for describing, exploring, understanding, and predicting GEI. All models depart from a two-way table of genotype by environment means. First, a series of descriptive and explorative models/approaches are presented: Finlay–Wilkinson model, AMMI model, GGE biplot. All of these approaches have in common that they merely try to group genotypes and environments and do not use other information than the two-way table of means. Next, factorial regression is introduced as an approach to explicitly introduce genotypic and environmental covariates for describing and explaining GEI. Finally, QTL modeling is presented as a natural extension of factorial regression, where marker information is translated into genetic predictors. Tests for regression coefficients corresponding to these genetic predictors are tests for main effect QTL expression and QTL by environment interaction (QEI). QTL models for which QEI depends on environmental covariables form an interesting model class for predicting GEI for new genotypes and new environments. For realistic modeling of genotypic differences across multiple environments, sophisticated mixed models are necessary to allow for heterogeneity of genetic variances and correlations across environments. The use and interpretation of all models is illustrated by an example data set from the CIMMYT maize breeding program, containing environments differing in drought and nitrogen stress. To help readers to carry out the statistical analyses, GenStat® programs, 15th Edition and Discovery® version, are presented as “Appendix.” PMID:23487515

A converged calculation of the energy barrier to internal rotation in the ethylene-sulfur dioxide dimer

NASA Astrophysics Data System (ADS)

Resende, Stella M.; De Almeida, Wagner B.; van Duijneveldt-van de Rijdt, Jeanne G. C. M.; van Duijneveldt, Frans B.

2001-08-01

Geometrical parameters for the equilibrium (MIN) and lowest saddle-point (TS) geometries of the C2H4⋯SO2 dimer, and the corresponding binding energies, were calculated using the Hartree-Fock and correlated levels of ab initio theory, in basis sets ranging from the D95(d,p) double-zeta basis set to the aug-cc-pVQZ correlation consistent basis set. An assessment of the effect of the basis set superposition error (BSSE) on these results was made. The dissociation energy from the lowest vibrational state was estimated to be 705±100 cm-1 at the basis set limit, which is well within the range expected from experiment. The barrier to internal rotation was found to be 53±5 cm-1, slightly higher than the (revised) experimental result of 43 cm-1, probably due to zero-point vibrational effects. Our results clearly show that, in direct contrast with recent ideas, the BSSE correction affects differentially the MIN and TS binding energies and so has to be included in the calculation of small energy barriers such as that in the C2H4⋯SO2 dimer. Previous reports of positive MP2 frozen-core binding energies for this complex in basis D95(d,p) are confirmed. The anomalies are shown to be an artifact arising from an incorrect removal of virtual orbitals by the default frozen-core option in the GAUSSIAN program.

Rapid insights from remote sensing in the geosciences

NASA Astrophysics Data System (ADS)

Plaza, Antonio

2015-03-01

The growing availability of capacity computing for atomistic materials modeling has encouraged the use of high-accuracy computationally intensive interatomic potentials, such as SNAP. These potentials also happen to scale well on petascale computing platforms. SNAP has a very general form and uses machine-learning techniques to reproduce the energies, forces, and stress tensors of a large set of small configurations of atoms, which are obtained using high-accuracy quantum electronic structure (QM) calculations. The local environment of each atom is characterized by a set of bispectrum components of the local neighbor density projected on to a basis of hyperspherical harmonics in four dimensions. The computational cost per atom is much greater than that of simpler potentials such as Lennard-Jones or EAM, while the communication cost remains modest. We discuss a variety of strategies for implementing SNAP in the LAMMPS molecular dynamics package. We present scaling results obtained running SNAP on three different classes of machine: a conventional Intel Xeon CPU cluster; the Titan GPU-based system; and the combined Sequoia and Vulcan BlueGene/Q. The growing availability of capacity computing for atomistic materials modeling has encouraged the use of high-accuracy computationally intensive interatomic potentials, such as SNAP. These potentials also happen to scale well on petascale computing platforms. SNAP has a very general form and uses machine-learning techniques to reproduce the energies, forces, and stress tensors of a large set of small configurations of atoms, which are obtained using high-accuracy quantum electronic structure (QM) calculations. The local environment of each atom is characterized by a set of bispectrum components of the local neighbor density projected on to a basis of hyperspherical harmonics in four dimensions. The computational cost per atom is much greater than that of simpler potentials such as Lennard-Jones or EAM, while the communication cost remains modest. We discuss a variety of strategies for implementing SNAP in the LAMMPS molecular dynamics package. We present scaling results obtained running SNAP on three different classes of machine: a conventional Intel Xeon CPU cluster; the Titan GPU-based system; and the combined Sequoia and Vulcan BlueGene/Q. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corp., for the U.S. Dept. of Energy's National Nuclear Security Admin. under Contract DE-AC04-94AL85000.

A dual indicator set to help farms achieve more sustainable crop protection.

PubMed

Wustenberghs, Hilde; Delcour, Ilse; D'Haene, Karoline; Lauwers, Ludwig; Marchand, Fleur; Steurbaut, Walter; Spanoghe, Pieter

2012-08-01

Farmers are being called to use plant protection products (PPPs) more consciously and adopt more sustainable crop protection strategies. Indicators will help farmers to monitor their progress towards sustainability and will support their learning process. Talking the indicators through in farmers' discussion groups and the resulting peer encouragement will foster knowledge acquirement and can lead to changes in attitudes, norms, perception and behaviour. Using a participatory approach, a conceptual framework for on-farm sustainable crop protection practices was created. The same participatory approach was used to design a dual indicator set, which pairs a pesticide impact assessment system (PIAS) with a farm inquiry. The PIAS measures the risk for human health and the environment exerted by chemical crop protection. The inquiry reveals the farmers' response to this risk, both in terms of the actions they take and their knowledge, awareness and attitude. The dual indicator set allows for implementation in four tiers, each representing increased potential for monitoring and social learning. The indicator set can be adjusted on the basis of new findings, and the participatory approach can be extrapolated to other situations. Copyright © 2012 Society of Chemical Industry.

High-resolution geological mapping at 3D Environments: A case study from the fold-and-thrust belt in northern Taiwan

NASA Astrophysics Data System (ADS)

Chan, Y. C.; Shih, N. C.; Hsieh, Y. C.

2016-12-01

Geologic maps have provided fundamental information for many scientific and engineering applications in human societies. Geologic maps directly influence the reliability of research results or the robustness of engineering projects. In the past, geologic maps were mainly produced by field geologists through direct field investigations and 2D topographic maps. However, the quality of traditional geologic maps was significantly compromised by field conditions, particularly, when the map area is covered by heavy forest canopies. Recent developments in airborne LiDAR technology may virtually remove trees or buildings, thus, providing a useful data set for improving geological mapping. Because high-quality topographic information still needs to be interpreted in terms of geology, there are many fundamental questions regarding how to best apply the data set for high-resolution geological mapping. In this study, we aim to test the quality and reliability of high-resolution geologic maps produced by recent technological methods through an example from the fold-and-thrust belt in northern Taiwan. We performed the geological mapping by applying the LiDAR-derived DEM, self-developed program tools and many layers of relevant information at interactive 3D environments. Our mapping results indicate that the proposed methods will considerably improve the quality and consistency of the geologic maps. The study also shows that in order to gain consistent mapping results, future high-resolution geologic maps should be produced at interactive 3D environments on the basis of existing geologic maps.

Parallel Algorithms for Groebner-Basis Reduction

DTIC Science & Technology

1987-09-25

22209 ELEMENT NO. NO. NO. ACCESSION NO. 11. TITLE (Include Security Classification) * PARALLEL ALGORITHMS FOR GROEBNER -BASIS REDUCTION 12. PERSONAL...All other editions are obsolete. Productivity Engineering in the UNIXt Environment p Parallel Algorithms for Groebner -Basis Reduction Technical Report

Stereochemical analysis of (+)-limonene using theoretical and experimental NMR and chiroptical data

NASA Astrophysics Data System (ADS)

Reinscheid, F.; Reinscheid, U. M.

2016-02-01

Using limonene as test molecule, the success and the limitations of three chiroptical methods (optical rotatory dispersion (ORD), electronic and vibrational circular dichroism, ECD and VCD) could be demonstrated. At quite low levels of theory (mpw1pw91/cc-pvdz, IEFPCM (integral equation formalism polarizable continuum model)) the experimental ORD values differ by less than 10 units from the calculated values. The modelling in the condensed phase still represents a challenge so that experimental NMR data were used to test for aggregation and solvent-solute interactions. After establishing a reasonable structural model, only the ECD spectra prediction showed a decisive dependence on the basis set: only augmented (in the case of Dunning's basis sets) or diffuse (in the case of Pople's basis sets) basis sets predicted the position and shape of the ECD bands correctly. Based on these result we propose a procedure to assign the absolute configuration (AC) of an unknown compound using the comparison between experimental and calculated chiroptical data.

First-principles investigation on Rydberg and resonance excitations: A case study of the firefly luciferin anion

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

Noguchi, Yoshifumi, E-mail: y.noguchi@issp.u-tokyo.ac.jp; Hiyama, Miyabi; Akiyama, Hidefumi

2014-07-28

The optical properties of an isolated firefly luciferin anion are investigated by using first-principles calculations, employing the many-body perturbation theory to take into account the excitonic effect. The calculated photoabsorption spectra are compared with the results obtained using the time-dependent density functional theory (TDDFT) employing the localized atomic orbital (AO) basis sets and a recent experiment in vacuum. The present method well reproduces the line shape at the photon energy corresponding to the Rydberg and resonance excitations but overestimates the peak positions by about 0.5 eV. However, the TDDFT-calculated positions of some peaks are closer to those of the experiment.more » We also investigate the basis set dependency in describing the free electron states above vacuum level and the excitons involving the transitions to the free electron states and conclude that AO-only basis sets are inaccurate for free electron states and the use of a plane wave basis set is required.« less

Thermodynamic criteria for estimating the kinetic parameters of catalytic reactions

NASA Astrophysics Data System (ADS)

Mitrichev, I. I.; Zhensa, A. V.; Kol'tsova, E. M.

2017-01-01

Kinetic parameters are estimated using two criteria in addition to the traditional criterion that considers the consistency between experimental and modeled conversion data: thermodynamic consistency and the consistency with entropy production (i.e., the absolute rate of the change in entropy due to exchange with the environment is consistent with the rate of entropy production in the steady state). A special procedure is developed and executed on a computer to achieve the thermodynamic consistency of a set of kinetic parameters with respect to both the standard entropy of a reaction and the standard enthalpy of a reaction. A problem of multi-criterion optimization, reduced to a single-criterion problem by summing weighted values of the three criteria listed above, is solved. Using the reaction of NO reduction with CO on a platinum catalyst as an example, it is shown that the set of parameters proposed by D.B. Mantri and P. Aghalayam gives much worse agreement with experimental values than the set obtained on the basis of three criteria: the sum of the squares of deviations for conversion, the thermodynamic consistency, and the consistency with entropy production.

Development and implementation of an HSE management system in E and P companies

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

Bentley, P.D.; Mundhenk, D.L.; Jones, M.G.

1995-01-01

This paper describes the experience to date with safety management systems (SMS's) and describes their implementation after the Piper Alpha disaster and Lord Cullen's report. It also shows the gradual expansion of these systems toward fully integrated health, safety, and environment (HSE) management systems. The authors' company policy, which was clearly stated before publication of Lord Cullen's report, is that work should not start until the appropriate controls are in place. Work based on this policy and on objective-setting SMS's within Shell Intl. Petroleum Mij. (SIPM) E and P coordination started in earnest soon after the publication of the reportmore » in Nov. 1990 and has continued without interruption since that time. Objective-setting systems may be defined as systems where the company management sets its own objectives or goals on the basis of functional rather than prescriptive requirements and then goes on to demonstrate how such goals have been, or are being, met. The paper ends with a projection of what may be expected in the future.« less

Measuring the food service environment: development and implementation of assessment tools.

PubMed

Minaker, Leia M; Raine, Kim D; Cash, Sean B

2009-01-01

The food environment is increasingly being implicated in the obesity epidemic, though few reported measures of it exist. In order to assess the impact of the food environment on food intake, valid measures must be developed and tested. The current study describes the development of a food service environment assessment tool and its implementation in a community setting. A descriptive study with mixed qualitative and quantitative methods at a large, North American university campus was undertaken. Measures were developed on the basis of a conceptual model of nutrition environments. Measures of community nutrition environment were the number, type and hours of operation of each food service outlet on campus. Measures of consumer nutrition environment were food availability, food affordability, food promotion and nutrition information availability. Seventy-five food service outlets within the geographic boundaries were assessed. Assessment tools could be implemented in a reasonable amount of time and showed good face and content validity. The food environments were described and measures were grouped so that food service outlet types could be compared in terms of purchasing convenience, cost/value, healthy food promotion and health. Food service outlet types that scored higher in purchasing convenience and cost/value tended to score lower in healthy food promotion and health. This study adds evidence that food service outlet types that are convenient to consumers and supply high value (in terms of calories per dollar) tend to be less health-promoting. Results from this study also suggest the possibility of characterizing the food environment according to the type of food service outlet observed.

Basis set study of classical rotor lattice dynamics.

PubMed

Witkoskie, James B; Wu, Jianlan; Cao, Jianshu

2004-03-22

The reorientational relaxation of molecular systems is important in many phenomenon and applications. In this paper, we explore the reorientational relaxation of a model Brownian rotor lattice system with short range interactions in both the high and low temperature regimes. In this study, we use a basis set expansion to capture collective motions of the system. The single particle basis set is used in the high temperature regime, while the spin wave basis is used in the low temperature regime. The equations of motion derived in this approach are analogous to the generalized Langevin equation, but the equations render flexibility by allowing nonequilibrium initial conditions. This calculation shows that the choice of projection operators in the generalized Langevin equation (GLE) approach corresponds to defining a specific inner-product space, and this inner-product space should be chosen to reveal the important physics of the problem. The basis set approach corresponds to an inner-product and projection operator that maintain the orthogonality of the spherical harmonics and provide a convenient platform for analyzing GLE expansions. The results compare favorably with numerical simulations, and the formalism is easily extended to more complex systems. (c) 2004 American Institute of Physics

40 CFR 5.405 - Housing.

Code of Federal Regulations, 2010 CFR

2010-07-01

... of Environment ENVIRONMENTAL PROTECTION AGENCY GENERAL NONDISCRIMINATION ON THE BASIS OF SEX IN EDUCATION PROGRAMS OR ACTIVITIES RECEIVING FEDERAL FINANCIAL ASSISTANCE Discrimination on the Basis of Sex..., on the basis of sex, apply different rules or regulations, impose different fees or requirements, or...

40 CFR 5.405 - Housing.

Code of Federal Regulations, 2013 CFR

2013-07-01

... of Environment ENVIRONMENTAL PROTECTION AGENCY GENERAL NONDISCRIMINATION ON THE BASIS OF SEX IN EDUCATION PROGRAMS OR ACTIVITIES RECEIVING FEDERAL FINANCIAL ASSISTANCE Discrimination on the Basis of Sex..., on the basis of sex, apply different rules or regulations, impose different fees or requirements, or...

Theoretical study of the XP3 (X = Al, B, Ga) clusters

NASA Astrophysics Data System (ADS)

Ueno, Leonardo T.; Lopes, Cinara; Malaspina, Thaciana; Roberto-Neto, Orlando; Canuto, Sylvio; Machado, Francisco B. C.

2012-05-01

The lowest singlet and triplet states of AlP3, GaP3 and BP3 molecules with Cs, C2v and C3v symmetries were characterized using the B3LYP functional and the aug-cc-pVTZ and aug-cc-pVQZ correlated consistent basis sets. Geometrical parameters and vibrational frequencies were calculated and compared to existent experimental and theoretical data. Relative energies were obtained with single point CCSD(T) calculations using the aug-cc-pVTZ, aug-cc-pVQZ and aug-cc-pV5Z basis sets, and then extrapolating to the complete basis set (CBS) limit.

How to compute isomerization energies of organic molecules with quantum chemical methods.

PubMed

Grimme, Stefan; Steinmetz, Marc; Korth, Martin

2007-03-16

The reaction energies for 34 typical organic isomerizations including oxygen and nitrogen heteroatoms are investigated with modern quantum chemical methods that have the perspective of also being applicable to large systems. The experimental reaction enthalpies are corrected for vibrational and thermal effects, and the thus derived "experimental" reaction energies are compared to corresponding theoretical data. A series of standard AO basis sets in combination with second-order perturbation theory (MP2, SCS-MP2), conventional density functionals (e.g., PBE, TPSS, B3-LYP, MPW1K, BMK), and new perturbative functionals (B2-PLYP, mPW2-PLYP) are tested. In three cases, obvious errors of the experimental values could be detected, and accurate coupled-cluster [CCSD(T)] reference values have been used instead. It is found that only triple-zeta quality AO basis sets provide results close enough to the basis set limit and that sets like the popular 6-31G(d) should be avoided in accurate work. Augmentation of small basis sets with diffuse functions has a notable effect in B3-LYP calculations that is attributed to intramolecular basis set superposition error and covers basic deficiencies of the functional. The new methods based on perturbation theory (SCS-MP2, X2-PLYP) are found to be clearly superior to many other approaches; that is, they provide mean absolute deviations of less than 1.2 kcal mol-1 and only a few (<10%) outliers. The best performance in the group of conventional functionals is found for the highly parametrized BMK hybrid meta-GGA. Contrary to accepted opinion, hybrid density functionals offer no real advantage over simple GGAs. For reasonably large AO basis sets, results of poor quality are obtained with the popular B3-LYP functional that cannot be recommended for thermochemical applications in organic chemistry. The results of this study are complementary to often used benchmarks based on atomization energies and should guide chemists in their search for accurate and efficient computational thermochemistry methods.

Comment on “Rethinking first-principles electron transport theories with projection operators: The problems caused by partitioning the basis set” [J. Chem. Phys. 139, 114104 (2013)

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

Brandbyge, Mads, E-mail: mads.brandbyge@nanotech.dtu.dk

2014-05-07

In a recent paper Reuter and Harrison [J. Chem. Phys. 139, 114104 (2013)] question the widely used mean-field electron transport theories, which employ nonorthogonal localized basis sets. They claim these can violate an “implicit decoupling assumption,” leading to wrong results for the current, different from what would be obtained by using an orthogonal basis, and dividing surfaces defined in real-space. We argue that this assumption is not required to be fulfilled to get exact results. We show how the current/transmission calculated by the standard Greens function method is independent of whether or not the chosen basis set is nonorthogonal, andmore » that the current for a given basis set is consistent with divisions in real space. The ambiguity known from charge population analysis for nonorthogonal bases does not carry over to calculations of charge flux.« less

Real-time qualitative reasoning for telerobotic systems

NASA Technical Reports Server (NTRS)

Pin, Eancois G.

1993-01-01

This paper discusses the sensor-based telerobotic driving of a car in a-priori unknown environments using 'human-like' reasoning schemes implemented on custom-designed VLSI fuzzy inferencing boards. These boards use the Fuzzy Set theoretic framework to allow very vast (30 kHz) processing of full sets of information that are expressed in qualitative form using membership functions. The sensor-based and fuzzy inferencing system was incorporated on an outdoor test-bed platform to investigate two control modes for driving a car on the basis of very sparse and imprecise range data. In the first mode, the car navigates fully autonomously to a goal specified by the operator, while in the second mode, the system acts as a telerobotic driver's aid providing the driver with linguistic (fuzzy) commands to turn left or right, speed up, slow down, stop, or back up depending on the obstacles perceived by the sensors. Indoor and outdoor experiments with both modes of control are described in which the system uses only three acoustic range (sonar) sensor channels to perceive the environment. Sample results are presented that illustrate the feasibility of developing autonomous navigation modules and robust, safety-enhancing driver's aids for telerobotic systems using the new fuzzy inferencing VLSI hardware and 'human-like' reasoning schemes.

Usability Guidelines for Product Recommenders Based on Example Critiquing Research

NASA Astrophysics Data System (ADS)

Pu, Pearl; Faltings, Boi; Chen, Li; Zhang, Jiyong; Viappiani, Paolo

Over the past decade, our group has developed a suite of decision tools based on example critiquing to help users find their preferred products in e-commerce environments. In this chapter, we survey important usability research work relative to example critiquing and summarize the major results by deriving a set of usability guidelines. Our survey is focused on three key interaction activities between the user and the system: the initial preference elicitation process, the preference revision process, and the presentation of the systems recommendation results. To provide a basis for the derivation of the guidelines, we developed a multi-objective framework of three interacting criteria: accuracy, confidence, and effort (ACE). We use this framework to analyze our past work and provide a specific context for each guideline: when the system should maximize its ability to increase users' decision accuracy, when to increase user confidence, and when to minimize the interaction effort for the users. Due to the general nature of this multi-criteria model, the set of guidelines that we propose can be used to ease the usability engineering process of other recommender systems, especially those used in e-commerce environments. The ACE framework presented here is also the first in the field to evaluate the performance of preference-based recommenders from a user-centric point of view.

Interactive Resource Planning—An Anticipative Concept in the Simulation-Based Decision Support System EXPOSIM

NASA Astrophysics Data System (ADS)

Leopold-Wildburger, Ulrike; Pickl, Stefan

2008-10-01

In our research we intend to use experiments to study human behavior in a simulation environment based on a simple Lotka-Volterra predator-prey ecology. The aim is to study the influence of participants' harvesting strategies and certain personality traits derived from [1] on the outcome in terms of sustainability and economic performance. Such an approach is embedded in a research program which intends to develop and understand interactive resource planning processes. We present the general framework as well as the new decision support system EXPOSIM. The key element is the combination of experimental design, analytical understanding of time-discrete systems (especially Lotka-Volterra systems) and economic performance. In the first part, the general role of laboratory experiments is discussed. The second part summarizes the concept of sustainable development. It is taken from [18]. As we use Lotka-Volterra systems as the basis for our simulations a theoretical framework is described afterwards. It is possible to determine optimal behavior for those systems. The empirical setting is based on the empirical approach that the subjects are put into the position of a decision-maker. They are able to model the environment in such a way that harvesting can be observed. We suggest an experimental setting which might lead to new insights in an anticipatory sense.

Web-based learning in professional development: experiences of Finnish nurse managers.

PubMed

Korhonen, Teija; Lammintakanen, Johanna

2005-11-01

The aim of this article is to describe the nurse managers' expectations, attitudes and experiences on web-based learning before and after participation in a web-based course. Information technology has rapidly become more common in health care settings. However, little is known about nurse managers' experiences on web-based learning, although they have a crucial role in promoting the professional development of their staff. Diagnostic assignments (n = 18) written before and interviews (n = 8) taken after the web-based education. The data were analysed by inductive content analysis. Nurse managers found web-based education to be a suitable and modern method of learning. On the basis of their experience they found multiple ways to utilize web-based learning environments in health care. Information technology skills, equipment, support and time were considered essential in web-based learning. Additionally, they found that their own experience might lead to more widespread implementation of web-based learning in health care settings. Information technology skills of nurse managers and staff need to be developed in order to use information technology effectively. In order to learn in a web-based environment, everyone needs the opportunity and access to required resources. Additionally, nurse managers' own experiences are important to promote wider utilization of web-based learning.

A template-based approach for parallel hexahedral two-refinement

DOE PAGES

Owen, Steven J.; Shih, Ryan M.; Ernst, Corey D.

2016-10-17

Here, we provide a template-based approach for generating locally refined all-hex meshes. We focus specifically on refinement of initially structured grids utilizing a 2-refinement approach where uniformly refined hexes are subdivided into eight child elements. The refinement algorithm consists of identifying marked nodes that are used as the basis for a set of four simple refinement templates. The target application for 2-refinement is a parallel grid-based all-hex meshing tool for high performance computing in a distributed environment. The result is a parallel consistent locally refined mesh requiring minimal communication and where minimum mesh quality is greater than scaled Jacobian 0.3more » prior to smoothing.« less

A template-based approach for parallel hexahedral two-refinement

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

Owen, Steven J.; Shih, Ryan M.; Ernst, Corey D.

Here, we provide a template-based approach for generating locally refined all-hex meshes. We focus specifically on refinement of initially structured grids utilizing a 2-refinement approach where uniformly refined hexes are subdivided into eight child elements. The refinement algorithm consists of identifying marked nodes that are used as the basis for a set of four simple refinement templates. The target application for 2-refinement is a parallel grid-based all-hex meshing tool for high performance computing in a distributed environment. The result is a parallel consistent locally refined mesh requiring minimal communication and where minimum mesh quality is greater than scaled Jacobian 0.3more » prior to smoothing.« less

Telehealth technology in case/disease management.

PubMed

Park, Eun-Jun

2006-01-01

Case managers can better coordinate and facilitate chronic illness care by adopting telehealth technology. This article overviews four major categories of telehealth technology based on patients' roles in self-management: surveillance, testing peripherals and messaging, decision support aids, and online support groups related to patients' subordinate, structured, collaborative, and autonomous roles, respectively. These various telehealth technologies should be selected on the basis of patients' care needs and preferences. Moreover, when they are integrated with other clinical information systems, case management practice can be better performed. However, the specific role functions and skill sets needed to be competent in telehealth environments have not yet been clearly identified. Considering role ambiguity and stress among telehealth clinicians, clarifying relevant roles is an urgent task.

Some considerations about Gaussian basis sets for electric property calculations

NASA Astrophysics Data System (ADS)

Arruda, Priscilla M.; Canal Neto, A.; Jorge, F. E.

Recently, segmented contracted basis sets of double, triple, and quadruple zeta valence quality plus polarization functions (XZP, X = D, T, and Q, respectively) for the atoms from H to Ar were reported. In this work, with the objective of having a better description of polarizabilities, the QZP set was augmented with diffuse (s and p symmetries) and polarization (p, d, f, and g symmetries) functions that were chosen to maximize the mean dipole polarizability at the UHF and UMP2 levels, respectively. At the HF and B3LYP levels of theory, electric dipole moment and static polarizability for a sample of molecules were evaluated. Comparison with experimental data and results obtained with a similar size basis set, whose diffuse functions were optimized for the ground state energy of the anion, was done.

Potential coastal impacts of contemporary changing climate on South Asian seas states

NASA Astrophysics Data System (ADS)

Gable, F. J.; Aubrey, D. G.

1990-01-01

The threat of man-induced global change on the nations of the South Asian seas region varies from place to place because of differences in exposure to monsoons and stoms, differences in local tectonics and subsidence, and variations in air and sea climates. Because several nations are involved, some having subsistence budgets, and given the cost of deriving independently a comprehensive response to global change, the similarities and differences between national settings must be identified soon. These comparisons will form the basis for local response strategies: the similarities provide a basis for responses similar to that of other nations and the differences provide for local adaptation. That climate change on the South Asian coastal region will have an impact is certain: its economics, environment, and coastal land uses are dominated to a certain extent by this marine influence. The extent of these impacts, however, is uncertain. Accompanying global change will be changes in sea level, differences in storm climate, and altered precipitation patterns; science cannot define today what pattern these changes will take. Because global change is inevitable—although its magnitude, timing, and geographic distribution are unknown—the South Asian seas region should begin the appropriate research and planning studies to set forth a reasoned response to global change, for implementation when scientific evidence for global change is more quantitative.

A Simplified Approach to the Basis Functions of Symmetry Operations and Terms of Metal Complexes in an Octahedral Field with d[superscript 1] to d[superscript 9] Configurations

ERIC Educational Resources Information Center

Lee, Liangshiu

2010-01-01

The basis sets for symmetry operations of d[superscript 1] to d[superscript 9] complexes in an octahedral field and the resulting terms are derived for the ground states and spin-allowed excited states. The basis sets are of fundamental importance in group theory. This work addresses such a fundamental issue, and the results are pedagogically…

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

Makhov, Dmitry V.; Shalashilin, Dmitrii V.; Glover, William J.

We present a new algorithm for ab initio quantum nonadiabatic molecular dynamics that combines the best features of ab initio Multiple Spawning (AIMS) and Multiconfigurational Ehrenfest (MCE) methods. In this new method, ab initio multiple cloning (AIMC), the individual trajectory basis functions (TBFs) follow Ehrenfest equations of motion (as in MCE). However, the basis set is expanded (as in AIMS) when these TBFs become sufficiently mixed, preventing prolonged evolution on an averaged potential energy surface. We refer to the expansion of the basis set as “cloning,” in analogy to the “spawning” procedure in AIMS. This synthesis of AIMS and MCEmore » allows us to leverage the benefits of mean-field evolution during periods of strong nonadiabatic coupling while simultaneously avoiding mean-field artifacts in Ehrenfest dynamics. We explore the use of time-displaced basis sets, “trains,” as a means of expanding the basis set for little cost. We also introduce a new bra-ket averaged Taylor expansion (BAT) to approximate the necessary potential energy and nonadiabatic coupling matrix elements. The BAT approximation avoids the necessity of computing electronic structure information at intermediate points between TBFs, as is usually done in saddle-point approximations used in AIMS. The efficiency of AIMC is demonstrated on the nonradiative decay of the first excited state of ethylene. The AIMC method has been implemented within the AIMS-MOLPRO package, which was extended to include Ehrenfest basis functions.« less

40 CFR 5.450 - Athletics.

Code of Federal Regulations, 2010 CFR

2010-07-01

... Protection of Environment ENVIRONMENTAL PROTECTION AGENCY GENERAL NONDISCRIMINATION ON THE BASIS OF SEX IN EDUCATION PROGRAMS OR ACTIVITIES RECEIVING FEDERAL FINANCIAL ASSISTANCE Discrimination on the Basis of Sex... the basis of sex, be excluded from participation in, be denied the benefits of, be treated differently...

40 CFR 5.510 - Recruitment.

Code of Federal Regulations, 2010 CFR

2010-07-01

... Protection of Environment ENVIRONMENTAL PROTECTION AGENCY GENERAL NONDISCRIMINATION ON THE BASIS OF SEX IN EDUCATION PROGRAMS OR ACTIVITIES RECEIVING FEDERAL FINANCIAL ASSISTANCE Discrimination on the Basis of Sex...) Nondiscriminatory recruitment and hiring. A recipient shall not discriminate on the basis of sex in the recruitment...

40 CFR 5.510 - Recruitment.

Code of Federal Regulations, 2013 CFR

2013-07-01

... Protection of Environment ENVIRONMENTAL PROTECTION AGENCY GENERAL NONDISCRIMINATION ON THE BASIS OF SEX IN EDUCATION PROGRAMS OR ACTIVITIES RECEIVING FEDERAL FINANCIAL ASSISTANCE Discrimination on the Basis of Sex...) Nondiscriminatory recruitment and hiring. A recipient shall not discriminate on the basis of sex in the recruitment...

Setting quality and safety priorities in a target-rich environment: an academic medical center's challenge.

PubMed

Mort, Elizabeth A; Demehin, Akinluwa A; Marple, Keith B; McCullough, Kathryn Y; Meyer, Gregg S

2013-08-01

Hospitals are continually challenged to provide safer and higher-quality patient care despite resource constraints. With an ever-increasing range of quality and safety targets at the national, state, and local levels, prioritization is crucial in effective institutional quality goal setting and resource allocation.Organizational goal-setting theory is a performance improvement methodology with strong results across many industries. The authors describe a structured goal-setting process they have established at Massachusetts General Hospital for setting annual institutional quality and safety goals. Begun in 2008, this process has been conducted on an annual basis. Quality and safety data are gathered from many sources, both internal and external to the hospital. These data are collated and classified, and multiple approaches are used to identify the most pressing quality issues facing the institution. The conclusions are subject to stringent internal review, and then the top quality goals of the institution are chosen. Specific tactical initiatives and executive owners are assigned to each goal, and metrics are selected to track performance. A reporting tool based on these tactics and metrics is used to deliver progress updates to senior hospital leadership.The hospital has experienced excellent results and strong organizational buy-in using this effective, low-cost, and replicable goal-setting process. It has led to improvements in structural, process, and outcomes aspects of quality.

40 CFR 5.525 - Fringe benefits.

Code of Federal Regulations, 2010 CFR

2010-07-01

... Protection of Environment ENVIRONMENTAL PROTECTION AGENCY GENERAL NONDISCRIMINATION ON THE BASIS OF SEX IN EDUCATION PROGRAMS OR ACTIVITIES RECEIVING FEDERAL FINANCIAL ASSISTANCE Discrimination on the Basis of Sex...) Prohibitions. A recipient shall not: (1) Discriminate on the basis of sex with regard to making fringe benefits...

40 CFR 5.515 - Compensation.

Code of Federal Regulations, 2010 CFR

2010-07-01

... Protection of Environment ENVIRONMENTAL PROTECTION AGENCY GENERAL NONDISCRIMINATION ON THE BASIS OF SEX IN EDUCATION PROGRAMS OR ACTIVITIES RECEIVING FEDERAL FINANCIAL ASSISTANCE Discrimination on the Basis of Sex... not make or enforce any policy or practice that, on the basis of sex: (a) Makes distinctions in rates...

40 CFR 5.500 - Employment.

Code of Federal Regulations, 2010 CFR

2010-07-01

... Protection of Environment ENVIRONMENTAL PROTECTION AGENCY GENERAL NONDISCRIMINATION ON THE BASIS OF SEX IN EDUCATION PROGRAMS OR ACTIVITIES RECEIVING FEDERAL FINANCIAL ASSISTANCE Discrimination on the Basis of Sex... person shall, on the basis of sex, be excluded from participation in, be denied the benefits of, or be...

40 CFR 5.515 - Compensation.

Code of Federal Regulations, 2013 CFR

2013-07-01

... Protection of Environment ENVIRONMENTAL PROTECTION AGENCY GENERAL NONDISCRIMINATION ON THE BASIS OF SEX IN EDUCATION PROGRAMS OR ACTIVITIES RECEIVING FEDERAL FINANCIAL ASSISTANCE Discrimination on the Basis of Sex... not make or enforce any policy or practice that, on the basis of sex: (a) Makes distinctions in rates...

User Directed Tools for Exploiting Expert Knowledge in an Immersive Segmentation and Visualization Environment

NASA Technical Reports Server (NTRS)

Senger, Steven O.

1998-01-01

Volumetric data sets have become common in medicine and many sciences through technologies such as computed x-ray tomography (CT), magnetic resonance (MR), positron emission tomography (PET), confocal microscopy and 3D ultrasound. When presented with 2D images humans immediately and unconsciously begin a visual analysis of the scene. The viewer surveys the scene identifying significant landmarks and building an internal mental model of presented information. The identification of features is strongly influenced by the viewers expectations based upon their expert knowledge of what the image should contain. While not a conscious activity, the viewer makes a series of choices about how to interpret the scene. These choices occur in parallel with viewing the scene and effectively change the way the viewer sees the image. It is this interaction of viewing and choice which is the basis of many familiar visual illusions. This is especially important in the interpretation of medical images where it is the expert knowledge of the radiologist which interprets the image. For 3D data sets this interaction of view and choice is frustrated because choices must precede the visualization of the data set. It is not possible to visualize the data set with out making some initial choices which determine how the volume of data is presented to the eye. These choices include, view point orientation, region identification, color and opacity assignments. Further compounding the problem is the fact that these visualization choices are defined in terms of computer graphics as opposed to language of the experts knowledge. The long term goal of this project is to develop an environment where the user can interact with volumetric data sets using tools which promote the utilization of expert knowledge by incorporating visualization and choice into a tight computational loop. The tools will support activities involving the segmentation of structures, construction of surface meshes and local filtering of the data set. To conform to this environment tools should have several key attributes. First, they should be only rely on computations over a local neighborhood of the probe position. Second, they should operate iteratively over time converging towards a limit behavior. Third, they should adapt to user input modifying they operational parameters with time.

Safety in numbers 7: Veni, vidi, duci: a grounded theory evaluation of nursing students' medication dosage calculation problem-solving schemata construction.

PubMed

Weeks, Keith W; Higginson, Ray; Clochesy, John M; Coben, Diana

2013-03-01

This paper evaluates nursing students' transition through schemata construction and competence development in medication dosage calculation problem-solving (MDC-PS). We advance a grounded theory from interview data that reflects the experiences and perceptions of two groups of undergraduate pre-registration nursing students: eight students exposed to a prototype authentic MDC-PS environment and didactic transmission methods of education and 15 final year students exposed to the safeMedicate authentic MDC-PS environment. We advance a theory of how classroom-based 'chalk and talk' didactic transmission environments offered multiple barriers to accurate MDC-PS schemata construction among novice students. While conversely it was universally perceived by all students that authentic learning and assessment environments enabled MDC-PS schemata construction through facilitating: 'seeing' the authentic features of medication dosage problems; context-based and situational learning; learning within a scaffolded environment that supported construction of cognitive links between the concrete world of clinical MDC-PS and the abstract world of mathematics; and confidence-building in their cognitive and functional competence ability. Drawing on the principle of veni, vidi, duci (I came, I saw, I calculated), we combined the two sets of evaluations to offer a grounded theoretical basis for schemata construction and competence development within this critical domain of professional practice. Copyright © 2012 Elsevier Ltd. All rights reserved.

Asymptotic behavior and interpretation of virtual states: The effects of confinement and of basis sets

NASA Astrophysics Data System (ADS)

Boffi, Nicholas M.; Jain, Manish; Natan, Amir

2016-02-01

A real-space high order finite difference method is used to analyze the effect of spherical domain size on the Hartree-Fock (and density functional theory) virtual eigenstates. We show the domain size dependence of both positive and negative virtual eigenvalues of the Hartree-Fock equations for small molecules. We demonstrate that positive states behave like a particle in spherical well and show how they approach zero. For the negative eigenstates, we show that large domains are needed to get the correct eigenvalues. We compare our results to those of Gaussian basis sets and draw some conclusions for real-space, basis-sets, and plane-waves calculations.

Exact solution for the hydrogen atom confined by a dielectric continuum and the correct basis set to study many-electron atoms under similar confinements

NASA Astrophysics Data System (ADS)

Martínez-Sánchez, Michael-Adán; Aquino, Norberto; Vargas, Rubicelia; Garza, Jorge

2017-12-01

The Schrödinger equation associated to the hydrogen atom confined by a dielectric continuum is solved exactly and suggests the appropriate basis set to be used when an atom is immersed in a dielectric continuum. Exact results show that this kind of confinement spread the electron density, which is confirmed through the Shannon entropy. The basis set suggested by the exact results is similar to Slater type orbitals and it was applied on two-electron atoms, where the H- ion ejects one electron for moderate confinements for distances much larger than those commonly used to generate cavities in solvent models.

CCSD(T) potential energy and induced dipole surfaces for N2–H2(D2): retrieval of the collision-induced absorption integrated intensities in the regions of the fundamental and first overtone vibrational transitions.

PubMed

Buryak, Ilya; Lokshtanov, Sergei; Vigasin, Andrey

2012-09-21

The present work aims at ab initio characterization of the integrated intensity temperature variation of collision-induced absorption (CIA) in N(2)-H(2)(D(2)). Global fits of potential energy surface (PES) and induced dipole moment surface (IDS) were made on the basis of CCSD(T) (coupled cluster with single and double and perturbative triple excitations) calculations with aug-cc-pV(T,Q)Z basis sets. Basis set superposition error correction and extrapolation to complete basis set (CBS) limit techniques were applied to both energy and dipole moment. Classical second cross virial coefficient calculations accounting for the first quantum correction were employed to prove the quality of the obtained PES. The CIA temperature dependence was found in satisfactory agreement with available experimental data.

Automated Assessment of Child Vocalization Development Using LENA.

PubMed

Richards, Jeffrey A; Xu, Dongxin; Gilkerson, Jill; Yapanel, Umit; Gray, Sharmistha; Paul, Terrance

2017-07-12

To produce a novel, efficient measure of children's expressive vocal development on the basis of automatic vocalization assessment (AVA), child vocalizations were automatically identified and extracted from audio recordings using Language Environment Analysis (LENA) System technology. Assessment was based on full-day audio recordings collected in a child's unrestricted, natural language environment. AVA estimates were derived using automatic speech recognition modeling techniques to categorize and quantify the sounds in child vocalizations (e.g., protophones and phonemes). These were expressed as phone and biphone frequencies, reduced to principal components, and inputted to age-based multiple linear regression models to predict independently collected criterion-expressive language scores. From these models, we generated vocal development AVA estimates as age-standardized scores and development age estimates. AVA estimates demonstrated strong statistical reliability and validity when compared with standard criterion expressive language assessments. Automated analysis of child vocalizations extracted from full-day recordings in natural settings offers a novel and efficient means to assess children's expressive vocal development. More research remains to identify specific mechanisms of operation.

Cascading effects following intervention.

PubMed

Patterson, Gerald R; Forgatch, Marion S; Degarmo, David S

2010-11-01

Four different sources for cascade effects were examined using 9-year process and outcome data from a randomized controlled trial of a preventive intervention using the Parent Management Training-Oregon Model (PMTO™). The social interaction learning model of child antisocial behavior serves as one basis for predicting change. A second source addresses the issue of comorbid relationships among clinical diagnoses. The third source, collateral changes, describes events in which changes in one family member correlate with changes in another. The fourth component is based on the long-term effects of reducing coercion and increasing positive interpersonal processes within the family. New findings from the 9-year follow-up show that mothers experienced benefits as measured by standard of living (i.e., income, occupation, education, and financial stress) and frequency of police arrests. It is assumed that PMTO reduces the level of coercion, which sets the stage for a massive increase in positive social interaction. In effect, PMTO alters the family environment and thereby opens doors to healthy new social environments.

Facies development and paleoenvironment of the Hajajah Limestone Member, Aruma Formation, central Saudi Arabia

NASA Astrophysics Data System (ADS)

El-Sorogy, Abdelbaset S.; Ismail, Abdelmoneim; Youssef, Mohamed; Nour, Hamdy

2016-12-01

The Campanian Hajajah Limestone Member of the Aruma Formation was formed during two regressive episodes. Each of them formed of three depositional facies, from base to top: 1) intra-shelf basin facies, made up of fossiliferous green shale and mudstone with ostracods and badly preserved foraminifers. 2) fore-reef facies, consists of hard, massive, marly coralline limestone. The upper part is rich with low divers, badly to moderate preserved, solitary and colonial corals, and, 3) back reef and near-shore facies, consists of fossiliferous sandy dolomitized, bioturbated limestone with abundant reworked corals, bivalves, gastropods, and aggregate grains. On the basis of field observations, micro-and macrofossils and microfacies analysis, the Hajajah Limestone Member was deposited in distal marine settings below storm wave base in a low-energy environment changed upward to fore-reef framework in an open marine environment with moderate to high energy conditions and terminated with shallow marine facies with accumulation of skeletal grains by storms during regression.

Effects of psychological state on pain perception in the dental environment.

PubMed

Loggia, Marco L; Schweinhardt, Petra; Villemure, Chantal; Bushnell, M Catherine

2008-09-01

Psychological factors have an important influence on pain perception. Both in the clinic and in experimental settings, distraction has been shown to reduce pain. Further, negative emotions increase pain, whereas positive emotions have the opposite effect. Other more complex psychological states alter the way we feel pain. For instance, empathy for another person who is suffering increases our own pain experience, and expectation of pain relief underlies much of the placebo effect. Neuroimaging studies show a physiological basis for psychological pain modulation, with activity in pain pathways altered by attentional state, positive and negative emotions, empathy and the administration of a placebo. The same psychological factors activate intrinsic modulatory systems in the brain, including those stimulated when opiates are given for pain relief. It is important for the dentist and patients to understand the influence of psychological state on pain transmission. Such an understanding will not only help patients learn how to participate in their own pain control, but will also help the clinician create a fostering environment.

GIS Application System Design Applied to Information Monitoring

NASA Astrophysics Data System (ADS)

Qun, Zhou; Yujin, Yuan; Yuena, Kang

Natural environment information management system involves on-line instrument monitoring, data communications, database establishment, information management software development and so on. Its core lies in collecting effective and reliable environmental information, increasing utilization rate and sharing degree of environment information by advanced information technology, and maximizingly providing timely and scientific foundation for environmental monitoring and management. This thesis adopts C# plug-in application development and uses a set of complete embedded GIS component libraries and tools libraries provided by GIS Engine to finish the core of plug-in GIS application framework, namely, the design and implementation of framework host program and each functional plug-in, as well as the design and implementation of plug-in GIS application framework platform. This thesis adopts the advantages of development technique of dynamic plug-in loading configuration, quickly establishes GIS application by visualized component collaborative modeling and realizes GIS application integration. The developed platform is applicable to any application integration related to GIS application (ESRI platform) and can be as basis development platform of GIS application development.

A review of ion and metal pollutants in urban green water infrastructures.

PubMed

Kabir, Md Imran; Daly, Edoardo; Maggi, Federico

2014-02-01

In urban environments, the breakdown of chemicals and pollutants, especially ions and metal compounds, can be favoured by green water infrastructures (GWIs). The overall aim of this review is to set the basis to model GWIs using deterministic approaches in contrast to empirical ones. If a better picture of chemicals and pollutant input and an improved understanding of hydrological and biogeochemical processes affecting these pollutants were known, GWIs could be designed to efficiently retain these pollutants for site-specific meteorological patterns and pollutant load. To this end, we surveyed the existing literature to retrieve a comprehensive dataset of anions and cations, and alkaline and transition metal pollutants incoming to urban environments. Based on this survey, we assessed the pollution load and ecological risk indexes for metals. The existing literature was then surveyed to review the metal retention efficiency of GWIs, and possible biogeochemical processes related to inorganic metal compounds were proposed that could be integrated in biogeochemical models of GWIs. © 2013.

A Subjective Rational Choice

NASA Astrophysics Data System (ADS)

Vinogradov, G. P.

2017-01-01

The problem of constructing a choice model of an agent with endogenous purposes of evolution is under debate. It is demonstrated that its solution requires the development of well-known methods of decision-making while taking into account the relation of action mode motivation to an agent’s ambition to implement subjectively understood interests and the environment state. The latter is submitted for consideration as a purposeful state situation model that exists only in the mind of an agent. It is the situation that is a basis for getting an insight into the agent’s ideas on the possible selected action mode results. The agent’s ambition to build his confidence in the feasibility of the action mode and the possibility of achieving the desired state requires him to use the procedures of forming an idea model based on the measured values of environment state. This leads to the gaming approach for the choice problem and its solution can be obtained on a set of trade-off alternatives.

Strategic considerations for support of humans in space and Moon/Mars exploration missions. Life sciences research and technology programs, volume 1

NASA Technical Reports Server (NTRS)

1992-01-01

During the next several decades, our nation will embark on human exploration in space. In the microgravity environment we will learn how human physiology responds to the absence of gravity and what procedures and systems are required to maintain health and performance. As the human experience is extended for longer periods in low Earth orbit, we will also be exploring space robotically. Robotic precursor missions, to learn more about the lunar and Martian environments will be conducted so that we can send crews to these planetary surfaces to further explore and conduct scientific investigations that include examining the very processes of life itself. Human exploration in space requires the ability to maintain crew health and performance in spacecraft, during extravehicular activities, on planetary surfaces, and upon return to Earth. This goal can only be achieved through focused research and technological developments. This report provides the basis for setting research priorities and making decisions to enable human exploration missions.

Cascading Effects Following Intervention

PubMed Central

Patterson, Gerald R.; Forgatch, Marion S.; DeGarmo, David S.

2010-01-01

Four different sources for cascade effects were examined using 9-year process and outcome data from a randomized controlled trial (RCT) of a preventive intervention using Parent Management Training – Oregon Model (PMTO™). The social interaction learning (SIL) model of child antisocial behavior serves as one basis for predicting change. A second source addresses the issue of comorbid relationships among clinical diagnoses. The third source, collateral changes, describes events in which changes in one family member correlate with changes in another. The fourth component is based on the long-term effects of reducing coercion and increasing positive interpersonal processes within the family. New findings from the 9-year follow-up show that mothers experienced benefits as measured by standard of living (i.e., income, occupation, education, and financial stress) and frequency of police arrests. It is assumed that PMTO reduces the level of coercion, which sets the stage for a massive increase in positive social interaction. In effect, PMTO alters the family environment and thereby opens doors to healthy new social environments. PMID:20883592

40 CFR 5.310 - Recruitment.

Code of Federal Regulations, 2010 CFR

2010-07-01

... Protection of Environment ENVIRONMENTAL PROTECTION AGENCY GENERAL NONDISCRIMINATION ON THE BASIS OF SEX IN EDUCATION PROGRAMS OR ACTIVITIES RECEIVING FEDERAL FINANCIAL ASSISTANCE Discrimination on the Basis of Sex... recipient to which §§ 5.300 through 5.310 apply shall not discriminate on the basis of sex in the...

40 CFR 5.310 - Recruitment.

Code of Federal Regulations, 2013 CFR

2013-07-01

... Protection of Environment ENVIRONMENTAL PROTECTION AGENCY GENERAL NONDISCRIMINATION ON THE BASIS OF SEX IN EDUCATION PROGRAMS OR ACTIVITIES RECEIVING FEDERAL FINANCIAL ASSISTANCE Discrimination on the Basis of Sex... recipient to which §§ 5.300 through 5.310 apply shall not discriminate on the basis of sex in the...

Narrowing the error in electron correlation calculations by basis set re-hierarchization and use of the unified singlet and triplet electron-pair extrapolation scheme: Application to a test set of 106 systems

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

Varandas, A. J. C., E-mail: varandas@uc.pt; Departamento de Física, Universidade Federal do Espírito Santo, 29075-910 Vitória; Pansini, F. N. N.

2014-12-14

A method previously suggested to calculate the correlation energy at the complete one-electron basis set limit by reassignment of the basis hierarchical numbers and use of the unified singlet- and triplet-pair extrapolation scheme is applied to a test set of 106 systems, some with up to 48 electrons. The approach is utilized to obtain extrapolated correlation energies from raw values calculated with second-order Møller-Plesset perturbation theory and the coupled-cluster singles and doubles excitations method, some of the latter also with the perturbative triples corrections. The calculated correlation energies have also been used to predict atomization energies within an additive scheme.more » Good agreement is obtained with the best available estimates even when the (d, t) pair of hierarchical numbers is utilized to perform the extrapolations. This conceivably justifies that there is no strong reason to exclude double-zeta energies in extrapolations, especially if the basis is calibrated to comply with the theoretical model.« less

The convergence of complete active space self-consistent-field configuration interaction including all single and double excitation energies to the complete basis set limit

NASA Astrophysics Data System (ADS)

Petersson, George A.; Malick, David K.; Frisch, Michael J.; Braunstein, Matthew

2006-07-01

Examination of the convergence of full valence complete active space self-consistent-field configuration interaction including all single and double excitation (CASSCF-CISD) energies with expansion of the one-electron basis set reveals a pattern very similar to the convergence of single determinant energies. Calculations on the lowest four singlet states and the lowest four triplet states of N2 with the sequence of n-tuple-ζ augmented polarized (nZaP) basis sets (n =2, 3, 4, 5, and 6) are used to establish the complete basis set limits. Full configuration-interaction (CI) and core electron contributions must be included for very accurate potential energy surfaces. However, a simple extrapolation scheme that has no adjustable parameters and requires nothing more demanding than CAS(10e -,8orb)-CISD/3ZaP calculations gives the Re, ωe, ωeXe, Te, and De for these eight states with rms errors of 0.0006Å, 4.43cm-1, 0.35cm-1, 0.063eV, and 0.018eV, respectively.

48 CFR 25.504-4 - Group award basis.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 48 Federal Acquisition Regulations System 1 2011-10-01 2011-10-01 false Group award basis. 25.504... SOCIOECONOMIC PROGRAMS FOREIGN ACQUISITION Evaluating Foreign Offers-Supply Contracts 25.504-4 Group award basis... a group basis. Assume the Buy American Act applies and the acquisition cannot be set aside for small...

48 CFR 25.504-4 - Group award basis.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 48 Federal Acquisition Regulations System 1 2013-10-01 2013-10-01 false Group award basis. 25.504... SOCIOECONOMIC PROGRAMS FOREIGN ACQUISITION Evaluating Foreign Offers-Supply Contracts 25.504-4 Group award basis... a group basis. Assume the Buy American Act applies and the acquisition cannot be set aside for small...

48 CFR 25.504-4 - Group award basis.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 48 Federal Acquisition Regulations System 1 2014-10-01 2014-10-01 false Group award basis. 25.504... SOCIOECONOMIC PROGRAMS FOREIGN ACQUISITION Evaluating Foreign Offers-Supply Contracts 25.504-4 Group award basis... a group basis. Assume the Buy American statute applies and the acquisition cannot be set aside for...

48 CFR 25.504-4 - Group award basis.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 48 Federal Acquisition Regulations System 1 2012-10-01 2012-10-01 false Group award basis. 25.504... SOCIOECONOMIC PROGRAMS FOREIGN ACQUISITION Evaluating Foreign Offers-Supply Contracts 25.504-4 Group award basis... a group basis. Assume the Buy American Act applies and the acquisition cannot be set aside for small...

48 CFR 25.504-4 - Group award basis.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 48 Federal Acquisition Regulations System 1 2010-10-01 2010-10-01 false Group award basis. 25.504... SOCIOECONOMIC PROGRAMS FOREIGN ACQUISITION Evaluating Foreign Offers-Supply Contracts 25.504-4 Group award basis... a group basis. Assume the Buy American Act applies and the acquisition cannot be set aside for small...

A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems

NASA Astrophysics Data System (ADS)

Kruse, Holger; Grimme, Stefan

2012-04-01

A semi-empirical counterpoise-type correction for basis set superposition error (BSSE) in molecular systems is presented. An atom pair-wise potential corrects for the inter- and intra-molecular BSSE in supermolecular Hartree-Fock (HF) or density functional theory (DFT) calculations. This geometrical counterpoise (gCP) denoted scheme depends only on the molecular geometry, i.e., no input from the electronic wave-function is required and hence is applicable to molecules with ten thousands of atoms. The four necessary parameters have been determined by a fit to standard Boys and Bernadi counterpoise corrections for Hobza's S66×8 set of non-covalently bound complexes (528 data points). The method's target are small basis sets (e.g., minimal, split-valence, 6-31G*), but reliable results are also obtained for larger triple-ζ sets. The intermolecular BSSE is calculated by gCP within a typical error of 10%-30% that proves sufficient in many practical applications. The approach is suggested as a quantitative correction in production work and can also be routinely applied to estimate the magnitude of the BSSE beforehand. The applicability for biomolecules as the primary target is tested for the crambin protein, where gCP removes intramolecular BSSE effectively and yields conformational energies comparable to def2-TZVP basis results. Good mutual agreement is also found with Jensen's ACP(4) scheme, estimating the intramolecular BSSE in the phenylalanine-glycine-phenylalanine tripeptide, for which also a relaxed rotational energy profile is presented. A variety of minimal and double-ζ basis sets combined with gCP and the dispersion corrections DFT-D3 and DFT-NL are successfully benchmarked on the S22 and S66 sets of non-covalent interactions. Outstanding performance with a mean absolute deviation (MAD) of 0.51 kcal/mol (0.38 kcal/mol after D3-refit) is obtained at the gCP-corrected HF-D3/(minimal basis) level for the S66 benchmark. The gCP-corrected B3LYP-D3/6-31G* model chemistry yields MAD=0.68 kcal/mol, which represents a huge improvement over plain B3LYP/6-31G* (MAD=2.3 kcal/mol). Application of gCP-corrected B97-D3 and HF-D3 on a set of large protein-ligand complexes prove the robustness of the method. Analytical gCP gradients make optimizations of large systems feasible with small basis sets, as demonstrated for the inter-ring distances of 9-helicene and most of the complexes in Hobza's S22 test set. The method is implemented in a freely available FORTRAN program obtainable from the author's website.

Accurate Gaussian basis sets for atomic and molecular calculations obtained from the generator coordinate method with polynomial discretization.

PubMed

Celeste, Ricardo; Maringolo, Milena P; Comar, Moacyr; Viana, Rommel B; Guimarães, Amanda R; Haiduke, Roberto L A; da Silva, Albérico B F

2015-10-01

Accurate Gaussian basis sets for atoms from H to Ba were obtained by means of the generator coordinate Hartree-Fock (GCHF) method based on a polynomial expansion to discretize the Griffin-Wheeler-Hartree-Fock equations (GWHF). The discretization of the GWHF equations in this procedure is based on a mesh of points not equally distributed in contrast with the original GCHF method. The results of atomic Hartree-Fock energies demonstrate the capability of these polynomial expansions in designing compact and accurate basis sets to be used in molecular calculations and the maximum error found when compared to numerical values is only 0.788 mHartree for indium. Some test calculations with the B3LYP exchange-correlation functional for N2, F2, CO, NO, HF, and HCN show that total energies within 1.0 to 2.4 mHartree compared to the cc-pV5Z basis sets are attained with our contracted bases with a much smaller number of polarization functions (2p1d and 2d1f for hydrogen and heavier atoms, respectively). Other molecular calculations performed here are also in very good accordance with experimental and cc-pV5Z results. The most important point to be mentioned here is that our generator coordinate basis sets required only a tiny fraction of the computational time when compared to B3LYP/cc-pV5Z calculations.

Flat bases of invariant polynomials and P-matrices of E{sub 7} and E{sub 8}

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

Talamini, Vittorino

2010-02-15

Let G be a compact group of linear transformations of a Euclidean space V. The G-invariant C{sup {infinity}} functions can be expressed as C{sup {infinity}} functions of a finite basic set of G-invariant homogeneous polynomials, sometimes called an integrity basis. The mathematical description of the orbit space V/G depends on the integrity basis too: it is realized through polynomial equations and inequalities expressing rank and positive semidefiniteness conditions of the P-matrix, a real symmetric matrix determined by the integrity basis. The choice of the basic set of G-invariant homogeneous polynomials forming an integrity basis is not unique, so it ismore » not unique the mathematical description of the orbit space too. If G is an irreducible finite reflection group, Saito et al. [Commun. Algebra 8, 373 (1980)] characterized some special basic sets of G-invariant homogeneous polynomials that they called flat. They also found explicitly the flat basic sets of invariant homogeneous polynomials of all the irreducible finite reflection groups except of the two largest groups E{sub 7} and E{sub 8}. In this paper the flat basic sets of invariant homogeneous polynomials of E{sub 7} and E{sub 8} and the corresponding P-matrices are determined explicitly. Using the results here reported one is able to determine easily the P-matrices corresponding to any other integrity basis of E{sub 7} or E{sub 8}. From the P-matrices one may then write down the equations and inequalities defining the orbit spaces of E{sub 7} and E{sub 8} relatively to a flat basis or to any other integrity basis. The results here obtained may be employed concretely to study analytically the symmetry breaking in all theories where the symmetry group is one of the finite reflection groups E{sub 7} and E{sub 8} or one of the Lie groups E{sub 7} and E{sub 8} in their adjoint representations.« less

Spectroscopic properties of Arx-Zn and Arx-Ag+ (x = 1,2) van der Waals complexes

NASA Astrophysics Data System (ADS)

Oyedepo, Gbenga A.; Peterson, Charles; Schoendorff, George; Wilson, Angela K.

2013-03-01

Potential energy curves have been constructed using coupled cluster with singles, doubles, and perturbative triple excitations (CCSD(T)) in combination with all-electron and pseudopotential-based multiply augmented correlation consistent basis sets [m-aug-cc-pV(n + d)Z; m = singly, doubly, triply, n = D,T,Q,5]. The effect of basis set superposition error on the spectroscopic properties of Ar-Zn, Ar2-Zn, Ar-Ag+, and Ar2-Ag+ van der Waals complexes was examined. The diffuse functions of the doubly and triply augmented basis sets have been constructed using the even-tempered expansion. The a posteriori counterpoise scheme of Boys and Bernardi and its generalized variant by Valiron and Mayer has been utilized to correct for basis set superposition error (BSSE) in the calculated spectroscopic properties for diatomic and triatomic species. It is found that even at the extrapolated complete basis set limit for the energetic properties, the pseudopotential-based calculations still suffer from significant BSSE effects unlike the all-electron basis sets. This indicates that the quality of the approximations used in the design of pseudopotentials could have major impact on a seemingly valence-exclusive effect like BSSE. We confirm the experimentally determined equilibrium internuclear distance (re), binding energy (De), harmonic vibrational frequency (ωe), and C1Π ← X1Σ transition energy for ArZn and also predict the spectroscopic properties for the low-lying excited states of linear Ar2-Zn (X1Σg, 3Πg, 1Πg), Ar-Ag+ (X1Σ, 3Σ, 3Π, 3Δ, 1Σ, 1Π, 1Δ), and Ar2-Ag+ (X1Σg, 3Σg, 3Πg, 3Δg, 1Σg, 1Πg, 1Δg) complexes, using the CCSD(T) and MR-CISD + Q methods, to aid in their experimental characterizations.

A projection-free method for representing plane-wave DFT results in an atom-centered basis

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

Dunnington, Benjamin D.; Schmidt, J. R., E-mail: schmidt@chem.wisc.edu

2015-09-14

Plane wave density functional theory (DFT) is a powerful tool for gaining accurate, atomic level insight into bulk and surface structures. Yet, the delocalized nature of the plane wave basis set hinders the application of many powerful post-computation analysis approaches, many of which rely on localized atom-centered basis sets. Traditionally, this gap has been bridged via projection-based techniques from a plane wave to atom-centered basis. We instead propose an alternative projection-free approach utilizing direct calculation of matrix elements of the converged plane wave DFT Hamiltonian in an atom-centered basis. This projection-free approach yields a number of compelling advantages, including strictmore » orthonormality of the resulting bands without artificial band mixing and access to the Hamiltonian matrix elements, while faithfully preserving the underlying DFT band structure. The resulting atomic orbital representation of the Kohn-Sham wavefunction and Hamiltonian provides a gateway to a wide variety of analysis approaches. We demonstrate the utility of the approach for a diverse set of chemical systems and example analysis approaches.« less

Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes

NASA Astrophysics Data System (ADS)

Maranzana, Andrea; Giordana, Anna; Indarto, Antonius; Tonachini, Glauco; Barone, Vincenzo; Causà, Mauro; Pavone, Michele

2013-12-01

Our purpose is to identify a computational level sufficiently dependable and affordable to assess trends in the interaction of a variety of radical or closed shell unsaturated hydro-carbons A adsorbed on soot platelet models B. These systems, of environmental interest, would unavoidably have rather large sizes, thus prompting to explore in this paper the performances of relatively low-level computational methods and compare them with higher-level reference results. To this end, the interaction of three complexes between non-polar species, vinyl radical, ethyne, or ethene (A) with benzene (B) is studied, since these species, involved themselves in growth processes of polycyclic aromatic hydrocarbons (PAHs) and soot particles, are small enough to allow high-level reference calculations of the interaction energy ΔEAB. Counterpoise-corrected interaction energies ΔEAB are used at all stages. (1) Density Functional Theory (DFT) unconstrained optimizations of the A-B complexes are carried out, using the B3LYP-D, ωB97X-D, and M06-2X functionals, with six basis sets: 6-31G(d), 6-311 (2d,p), and 6-311++G(3df,3pd); aug-cc-pVDZ and aug-cc-pVTZ; N07T. (2) Then, unconstrained optimizations by Møller-Plesset second order Perturbation Theory (MP2), with each basis set, allow subsequent single point Coupled Cluster Singles Doubles and perturbative estimate of the Triples energy computations with the same basis sets [CCSD(T)//MP2]. (3) Based on an additivity assumption of (i) the estimated MP2 energy at the complete basis set limit [EMP2/CBS] and (ii) the higher-order correlation energy effects in passing from MP2 to CCSD(T) at the aug-cc-pVTZ basis set, ΔECC-MP, a CCSD(T)/CBS estimate is obtained and taken as a computational energy reference. At DFT, variations in ΔEAB with basis set are not large for the title molecules, and the three functionals perform rather satisfactorily even with rather small basis sets [6-31G(d) and N07T], exhibiting deviation from the computational reference of less than 1 kcal mol-1. The zero-point vibrational energy corrected estimates Δ(EAB+ZPE), obtained with the three functionals and the 6-31G(d) and N07T basis sets, are compared with experimental D0 measures, when available. In particular, this comparison is finally extended to the naphthalene and coronene dimers and to three π-π associations of different PAHs (R, made by 10, 16, or 24 C atoms) and P (80 C atoms).

Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes.

PubMed

Maranzana, Andrea; Giordana, Anna; Indarto, Antonius; Tonachini, Glauco; Barone, Vincenzo; Causà, Mauro; Pavone, Michele

2013-12-28

Our purpose is to identify a computational level sufficiently dependable and affordable to assess trends in the interaction of a variety of radical or closed shell unsaturated hydro-carbons A adsorbed on soot platelet models B. These systems, of environmental interest, would unavoidably have rather large sizes, thus prompting to explore in this paper the performances of relatively low-level computational methods and compare them with higher-level reference results. To this end, the interaction of three complexes between non-polar species, vinyl radical, ethyne, or ethene (A) with benzene (B) is studied, since these species, involved themselves in growth processes of polycyclic aromatic hydrocarbons (PAHs) and soot particles, are small enough to allow high-level reference calculations of the interaction energy ΔEAB. Counterpoise-corrected interaction energies ΔEAB are used at all stages. (1) Density Functional Theory (DFT) unconstrained optimizations of the A-B complexes are carried out, using the B3LYP-D, ωB97X-D, and M06-2X functionals, with six basis sets: 6-31G(d), 6-311 (2d,p), and 6-311++G(3df,3pd); aug-cc-pVDZ and aug-cc-pVTZ; N07T. (2) Then, unconstrained optimizations by Møller-Plesset second order Perturbation Theory (MP2), with each basis set, allow subsequent single point Coupled Cluster Singles Doubles and perturbative estimate of the Triples energy computations with the same basis sets [CCSD(T)//MP2]. (3) Based on an additivity assumption of (i) the estimated MP2 energy at the complete basis set limit [EMP2/CBS] and (ii) the higher-order correlation energy effects in passing from MP2 to CCSD(T) at the aug-cc-pVTZ basis set, ΔECC-MP, a CCSD(T)/CBS estimate is obtained and taken as a computational energy reference. At DFT, variations in ΔEAB with basis set are not large for the title molecules, and the three functionals perform rather satisfactorily even with rather small basis sets [6-31G(d) and N07T], exhibiting deviation from the computational reference of less than 1 kcal mol(-1). The zero-point vibrational energy corrected estimates Δ(EAB+ZPE), obtained with the three functionals and the 6-31G(d) and N07T basis sets, are compared with experimental D0 measures, when available. In particular, this comparison is finally extended to the naphthalene and coronene dimers and to three π-π associations of different PAHs (R, made by 10, 16, or 24 C atoms) and P (80 C atoms).

Project Stakeholder Management in the Clinical Research Environment: How to Do it Right

PubMed Central

Pandi-Perumal, Seithikurippu R.; Akhter, Sohel; Zizi, Ferdinard; Jean-Louis, Girardin; Ramasubramanian, Chellamuthu; Edward Freeman, R.; Narasimhan, Meera

2015-01-01

This review introduces a conceptual framework for understanding stakeholder management (ShM) in the clinical and community-based research environment. In recent years, an evolution in practice has occurred in many applicants for public and non-governmental funding of public health research in hospital settings. Community health research projects are inherently complex, have sought to involve patients and other stakeholders in the center of the research process. Substantial evidence has now been provided that stakeholder involvement is essential for management effectiveness in clinical research. Feedback from stakeholders has critical value for research managers inasmuch as it alerts them to the social, environmental, and ethical implications of research activities. Additionally, those who are directly affected by program development and clinical research, the patients, their families, and others, almost universally have a strong motivation to be involved in the planning and execution of new program changes. The current overview introduces a conceptual framework for ShM in the clinical research environment and offers practical suggestions for fostering meaningful stakeholder engagement. The fifth edition of PMBOK® of the Project Management Institute, has served as basis for many of the suggested guidelines that are put forward in this article. PMID:26042053

Dynamic Obstacle Avoidance for Unmanned Underwater Vehicles Based on an Improved Velocity Obstacle Method

PubMed Central

Zhang, Wei; Wei, Shilin; Teng, Yanbin; Zhang, Jianku; Wang, Xiufang; Yan, Zheping

2017-01-01

In view of a dynamic obstacle environment with motion uncertainty, we present a dynamic collision avoidance method based on the collision risk assessment and improved velocity obstacle method. First, through the fusion optimization of forward-looking sonar data, the redundancy of the data is reduced and the position, size and velocity information of the obstacles are obtained, which can provide an accurate decision-making basis for next-step collision avoidance. Second, according to minimum meeting time and the minimum distance between the obstacle and unmanned underwater vehicle (UUV), this paper establishes the collision risk assessment model, and screens key obstacles to avoid collision. Finally, the optimization objective function is established based on the improved velocity obstacle method, and a UUV motion characteristic is used to calculate the reachable velocity sets. The optimal collision speed of UUV is searched in velocity space. The corresponding heading and speed commands are calculated, and outputted to the motion control module. The above is the complete dynamic obstacle avoidance process. The simulation results show that the proposed method can obtain a better collision avoidance effect in the dynamic environment, and has good adaptability to the unknown dynamic environment. PMID:29186878

Project Stakeholder Management in the Clinical Research Environment: How to Do it Right.

PubMed

Pandi-Perumal, Seithikurippu R; Akhter, Sohel; Zizi, Ferdinard; Jean-Louis, Girardin; Ramasubramanian, Chellamuthu; Edward Freeman, R; Narasimhan, Meera

2015-01-01

This review introduces a conceptual framework for understanding stakeholder management (ShM) in the clinical and community-based research environment. In recent years, an evolution in practice has occurred in many applicants for public and non-governmental funding of public health research in hospital settings. Community health research projects are inherently complex, have sought to involve patients and other stakeholders in the center of the research process. Substantial evidence has now been provided that stakeholder involvement is essential for management effectiveness in clinical research. Feedback from stakeholders has critical value for research managers inasmuch as it alerts them to the social, environmental, and ethical implications of research activities. Additionally, those who are directly affected by program development and clinical research, the patients, their families, and others, almost universally have a strong motivation to be involved in the planning and execution of new program changes. The current overview introduces a conceptual framework for ShM in the clinical research environment and offers practical suggestions for fostering meaningful stakeholder engagement. The fifth edition of PMBOK(®) of the Project Management Institute, has served as basis for many of the suggested guidelines that are put forward in this article.

Head angle and elevation in classroom environments: implications for amplification.

PubMed

Ricketts, Todd Andrew; Galster, Jason

2008-04-01

The purpose of this study was to examine children's head orientation relative to the arrival angle of competing signals and the sound source of interest in actual school settings. These data were gathered to provide information relative to the potential for directional benefit. Forty children, 4-17 years of age, with and without hearing loss, completed the study. Deviation in head angle and elevation relative to the direction of sound sources of interest were measured in 40 school environments. Measurements were made on the basis of physical data and videotapes from 3 cameras placed within each classroom. The results revealed similarly accurate head orientation across children with and without hearing loss when focusing on the 33% proportion of time in which children were most accurate. Orientation accuracy was not affected by age. The data also revealed that children with hearing loss were significantly more likely to orient toward brief utterances made by secondary talkers than were children with normal hearing. These data are consistent with the hypothesized association between hearing loss and increased visual monitoring. In addition, these results suggest that age does not limit the potential for signal-to-noise improvements from directivity-based interventions in noisy environments.

Research on the laser transmission characteristics simulation and comprehensive test in complex channel environment

NASA Astrophysics Data System (ADS)

Fu, Qiang; Liu, Jianhua; Wang, Xiaoman; Jiang, Huilin; Liu, Zhi

2014-12-01

The laser transmission characteristics affected in the complex channel environment, which limits the performance of laser equipment and engineering application severely. The article aim at the influence of laser transmission in atmospheric and seawater channels, summarizes the foreign researching work of the simulation and comprehensive test regarding to the laser transmission characteristics in complex environment. And researched the theory of atmospheric turbulence effect, water attenuation features, and put forward the corresponding theoretical model. And researched the simulate technology of atmospheric channel and sea water channel, put forward the analog device plan, adopt the similar theory of flowing to simulate the atmosphere turbulence .When the flowing has the same condition of geometric limits including the same Reynolds, they must be similar to each other in the motivation despite of the difference in the size, speed, and intrinsic quality. On this basis, set up a device for complex channel simulation and comprehensive testing, the overall design of the structure of the device, Hot and Cold Air Convection Simulation of Atmospheric Turbulence, mainly consists of cell body, heating systems, cooling systems, automatic control system. he simulator provides platform and method for the basic research of laser transmission characteristics in the domestic.

Impact of Industrialization on Environment and Sustainable Solutions - Reflections from a South Indian Region

NASA Astrophysics Data System (ADS)

Patnaik, Rasmi

2018-03-01

Industrialization has brought economic prosperity; additionally it has resulted in more population, urbanization, obvious stress on the basic life supporting systems while pushing the environmental impacts closer to the threshold limits of tolerance. With booming industrial growth and relatively low land mass, environmental sustainability is now becoming a significant deciding factor in industrial development process. Accumulating evidences constantly indicate that the transition of the existing industries into eco-industrial network through successful implementation of green approaches provides a viable solution to preserve the natural resources of the region while concurrently enhances the regional economy on a sustainable basis. It calls for an appropriate planning and integrated framework in harmony with the environment, after careful assessment of past and prevailing conditions. The empirical knowledge on affected area helps understanding the local context and developing further course of action based on ground realities. With this aim, a study was conducted on the current industrial pollution and environmental setting of Puducherry. A causal chain analysis indicated severe impacts of industrialization on local environment while highlighting its immediate and root causes. The findings form a base for suggesting sustainable solutions to curb rampant pollution in Puducherry region and similar scenarios found across the world.

Improving the Effectiveness of Electronic Health Record-Based Referral Processes

PubMed Central

2012-01-01

Electronic health records are increasingly being used to facilitate referral communication in the outpatient setting. However, despite support by technology, referral communication between primary care providers and specialists is often unsatisfactory and is unable to eliminate care delays. This may be in part due to lack of attention to how information and communication technology fits within the social environment of health care. Making electronic referral communication effective requires a multifaceted “socio-technical” approach. Using an 8-dimensional socio-technical model for health information technology as a framework, we describe ten recommendations that represent good clinical practices to design, develop, implement, improve, and monitor electronic referral communication in the outpatient setting. These recommendations were developed on the basis of our previous work, current literature, sound clinical practice, and a systems-based approach to understanding and implementing health information technology solutions. Recommendations are relevant to system designers, practicing clinicians, and other stakeholders considering use of electronic health records to support referral communication. PMID:22973874

Mothering: an unacknowledged aspect of undergraduate clinical teachers' work in nursing.

PubMed

McKenna, Lisa; Wellard, Sally

2009-05-01

Clinical education is an important component of undergraduate nurse education, in which clinical teachers facilitate students' application of theoretical classroom knowledge into the clinical practice setting. Mothering as part of clinical teachers' work was a major finding from a larger study exploring clinical teaching work to identify what shaped their work and barriers to their work in clinical settings. The study used semi-structured interviews, informed by the work of Foucault. Maternal discourses emerged as a predominant one as participants presented their relationships with students describing examples of nurturing, protecting, supporting, guiding and providing discipline. The unexpected finding contradicted the dominant view of students as adult learners, and potentially positions them as dependent in their learning in clinical environments. Exploration of this discourse in the context of the study forms the basis of this paper. It is argued that the overall impact of maternal discourses on clinical teaching and learning is unclear but warrants more detailed investigation.

National, holistic, watershed-scale approach to understand the sources, transport, and fate of agricultural chemicals

USGS Publications Warehouse

Capel, P.D.; McCarthy, K.A.; Barbash, J.E.

2008-01-01

This paper is an introduction to the following series of papers that report on in-depth investigations that have been conducted at five agricultural study areas across the United States in order to gain insights into how environmental processes and agricultural practices interact to determine the transport and fate of agricultural chemicals in the environment. These are the first study areas in an ongoing national study. The study areas were selected, based on the combination of cropping patterns and hydrologic setting, as representative of nationally important agricultural settings to form a basis for extrapolation to unstudied areas. The holistic, watershed-scale study design that involves multiple environmental compartments and that employs both field observations and simulation modeling is presented. This paper introduces the overall study design and presents an overview of the hydrology of the five study areas. Copyright ?? 2008 by the American Society of Agronomy, Crop Science Society of America, and Soil Science Society of America. All rights reserved.

Optimum space shuttle launch times relative to natural environment

NASA Technical Reports Server (NTRS)

King, R. L.

1977-01-01

Three sets of meteorological criteria were analyzed to determine the probabilities of favorable launch and landing conditions. Probabilities were computed for every 3 hours on a yearly basis using 14 years of weather data. These temporal probability distributions, applicable to the three sets of weather criteria encompassing benign, moderate and severe weather conditions, were computed for both Kennedy Space Center (KSC) and Edwards Air Force Base. In addition, conditional probabilities were computed for unfavorable weather conditions occurring after a delay which may or may not be due to weather conditions. Also, for KSC, the probabilities of favorable landing conditions at various times after favorable launch conditions have prevailed have been computed so that mission probabilities may be more accurately computed for those time periods when persistence strongly correlates weather conditions. Moreover, the probabilities and conditional probabilities of the occurrence of both favorable and unfavorable events for each individual criterion were computed to indicate the significance of each weather element to the overall result.

Orthonormal vector polynomials in a unit circle, Part I: Basis set derived from gradients of Zernike polynomials.

PubMed

Zhao, Chunyu; Burge, James H

2007-12-24

Zernike polynomials provide a well known, orthogonal set of scalar functions over a circular domain, and are commonly used to represent wavefront phase or surface irregularity. A related set of orthogonal functions is given here which represent vector quantities, such as mapping distortion or wavefront gradient. These functions are generated from gradients of Zernike polynomials, made orthonormal using the Gram- Schmidt technique. This set provides a complete basis for representing vector fields that can be defined as a gradient of some scalar function. It is then efficient to transform from the coefficients of the vector functions to the scalar Zernike polynomials that represent the function whose gradient was fit. These new vector functions have immediate application for fitting data from a Shack-Hartmann wavefront sensor or for fitting mapping distortion for optical testing. A subsequent paper gives an additional set of vector functions consisting only of rotational terms with zero divergence. The two sets together provide a complete basis that can represent all vector distributions in a circular domain.

Stability of fruit quality traits in diverse watermelon cultivars tested in multiple environments

PubMed Central

Dia, Mahendra; Wehner, Todd C; Perkins-Veazie, Penelope; Hassell, Richard; Price, Daniel S; Boyhan, George E; Olson, Stephen M; King, Stephen R; Davis, Angela R; Tolla, Gregory E; Bernier, Jerome; Juarez, Benito

2016-01-01

Lycopene is a naturally occurring red carotenoid compound that is found in watermelon. Lycopene has antioxidant properties. Lycopene content, sugar content and hollowheart resistance are subject to significant genotype×environment interaction (G×E), which makes breeding for these fruit quality traits difficult. The objectives of this study were to (i) evaluate the influence of years and locations on lycopene content, sugar content and hollowheart resistance for a set of watermelon genotypes, and (ii) identify genotypes with high stability for lycopene, sugar, and hollowheart resistance. A diverse set of 40 genotypes was tested over 3 years and 8 locations across the southern United States in replicated, multi-harvest trials. Lycopene was tested in a subset of 10 genotypes. Data were analyzed using univariate and multivariate stability statistics (BLUP-GGE biplot) using SASGxE and RGxE programs. There were strong effects of environment as well as G×E interaction on watermelon quality traits. On the basis of stability measures, genotypes were classified as stable or unstable for each quality trait. 'Crimson Sweet' is an inbred line with high quality trait performance as well as trait stability. 'Stone Mountain', 'Tom Watson', 'Crimson Sweet' and 'Minilee' were among the best genotypes for lycopene content, sugar content and hollowheart resistance. We developed a stability chart based on marketable yield and average ranking generated from different stability measures for yield attributes and quality traits. The chart will assist in choosing parents for improvement of watermelon cultivars. See http://cuke.hort.ncsu.edu/cucurbit/wmelon/wmelonmain.html. PMID:28066557

BioVLAB-MMIA: a cloud environment for microRNA and mRNA integrated analysis (MMIA) on Amazon EC2.

PubMed

Lee, Hyungro; Yang, Youngik; Chae, Heejoon; Nam, Seungyoon; Choi, Donghoon; Tangchaisin, Patanachai; Herath, Chathura; Marru, Suresh; Nephew, Kenneth P; Kim, Sun

2012-09-01

MicroRNAs, by regulating the expression of hundreds of target genes, play critical roles in developmental biology and the etiology of numerous diseases, including cancer. As a vast amount of microRNA expression profile data are now publicly available, the integration of microRNA expression data sets with gene expression profiles is a key research problem in life science research. However, the ability to conduct genome-wide microRNA-mRNA (gene) integration currently requires sophisticated, high-end informatics tools, significant expertise in bioinformatics and computer science to carry out the complex integration analysis. In addition, increased computing infrastructure capabilities are essential in order to accommodate large data sets. In this study, we have extended the BioVLAB cloud workbench to develop an environment for the integrated analysis of microRNA and mRNA expression data, named BioVLAB-MMIA. The workbench facilitates computations on the Amazon EC2 and S3 resources orchestrated by the XBaya Workflow Suite. The advantages of BioVLAB-MMIA over the web-based MMIA system include: 1) readily expanded as new computational tools become available; 2) easily modifiable by re-configuring graphic icons in the workflow; 3) on-demand cloud computing resources can be used on an "as needed" basis; 4) distributed orchestration supports complex and long running workflows asynchronously. We believe that BioVLAB-MMIA will be an easy-to-use computing environment for researchers who plan to perform genome-wide microRNA-mRNA (gene) integrated analysis tasks.

Employing general fit-bases for construction of potential energy surfaces with an adaptive density-guided approach

NASA Astrophysics Data System (ADS)

Klinting, Emil Lund; Thomsen, Bo; Godtliebsen, Ian Heide; Christiansen, Ove

2018-02-01

We present an approach to treat sets of general fit-basis functions in a single uniform framework, where the functional form is supplied on input, i.e., the use of different functions does not require new code to be written. The fit-basis functions can be used to carry out linear fits to the grid of single points, which are generated with an adaptive density-guided approach (ADGA). A non-linear conjugate gradient method is used to optimize non-linear parameters if such are present in the fit-basis functions. This means that a set of fit-basis functions with the same inherent shape as the potential cuts can be requested and no other choices with regards to the fit-basis functions need to be taken. The general fit-basis framework is explored in relation to anharmonic potentials for model systems, diatomic molecules, water, and imidazole. The behaviour and performance of Morse and double-well fit-basis functions are compared to that of polynomial fit-basis functions for unsymmetrical single-minimum and symmetrical double-well potentials. Furthermore, calculations for water and imidazole were carried out using both normal coordinates and hybrid optimized and localized coordinates (HOLCs). Our results suggest that choosing a suitable set of fit-basis functions can improve the stability of the fitting routine and the overall efficiency of potential construction by lowering the number of single point calculations required for the ADGA. It is possible to reduce the number of terms in the potential by choosing the Morse and double-well fit-basis functions. These effects are substantial for normal coordinates but become even more pronounced if HOLCs are used.

Analytical energy gradients for explicitly correlated wave functions. I. Explicitly correlated second-order Møller-Plesset perturbation theory

NASA Astrophysics Data System (ADS)

Győrffy, Werner; Knizia, Gerald; Werner, Hans-Joachim

2017-12-01

We present the theory and algorithms for computing analytical energy gradients for explicitly correlated second-order Møller-Plesset perturbation theory (MP2-F12). The main difficulty in F12 gradient theory arises from the large number of two-electron integrals for which effective two-body density matrices and integral derivatives need to be calculated. For efficiency, the density fitting approximation is used for evaluating all two-electron integrals and their derivatives. The accuracies of various previously proposed MP2-F12 approximations [3C, 3C(HY1), 3*C(HY1), and 3*A] are demonstrated by computing equilibrium geometries for a set of molecules containing first- and second-row elements, using double-ζ to quintuple-ζ basis sets. Generally, the convergence of the bond lengths and angles with respect to the basis set size is strongly improved by the F12 treatment, and augmented triple-ζ basis sets are sufficient to closely approach the basis set limit. The results obtained with the different approximations differ only very slightly. This paper is the first step towards analytical gradients for coupled-cluster singles and doubles with perturbative treatment of triple excitations, which will be presented in the second part of this series.

Simplified DFT methods for consistent structures and energies of large systems

NASA Astrophysics Data System (ADS)

Caldeweyher, Eike; Gerit Brandenburg, Jan

2018-05-01

Kohn–Sham density functional theory (DFT) is routinely used for the fast electronic structure computation of large systems and will most likely continue to be the method of choice for the generation of reliable geometries in the foreseeable future. Here, we present a hierarchy of simplified DFT methods designed for consistent structures and non-covalent interactions of large systems with particular focus on molecular crystals. The covered methods are a minimal basis set Hartree–Fock (HF-3c), a small basis set screened exchange hybrid functional (HSE-3c), and a generalized gradient approximated functional evaluated in a medium-sized basis set (B97-3c), all augmented with semi-classical correction potentials. We give an overview on the methods design, a comprehensive evaluation on established benchmark sets for geometries and lattice energies of molecular crystals, and highlight some realistic applications on large organic crystals with several hundreds of atoms in the primitive unit cell.

A practical radial basis function equalizer.

PubMed

Lee, J; Beach, C; Tepedelenlioglu, N

1999-01-01

A radial basis function (RBF) equalizer design process has been developed in which the number of basis function centers used is substantially fewer than conventionally required. The reduction of centers is accomplished in two-steps. First an algorithm is used to select a reduced set of centers that lie close to the decision boundary. Then the centers in this reduced set are grouped, and an average position is chosen to represent each group. Channel order and delay, which are determining factors in setting the initial number of centers, are estimated from regression analysis. In simulation studies, an RBF equalizer with more than 2000-to-1 reduction in centers performed as well as the RBF equalizer without reduction in centers, and better than a conventional linear equalizer.

Report on the International Workshop on Drug Prevention and Treatment in Rural Settings Organized by United Nation Office on Drugs and Crime (UNODC) and World Health Organization (WHO).

PubMed

Milano, Giulia; Saenz, Elizabeth; Clark, Nicolas; Busse, Anja; Gale, John; Campello, Giovanna; Mattfeld, Elizabeth; Maalouf, Wadih; Heikkila, Hanna; Martelli, Antonietta; Morales, Brian; Gerra, Gilberto

2017-11-10

Very little evidence has been reported in literature regarding the misuse of substances in rural areas. Despite the common perception of rural communities as a protective and risk-mitigating environment, the scientific literature demonstrated the existence of many risk factors in rural communities. The Drug Prevention and Health Branch (DHB) of the United Nations Office on Drugs and Crime (UNODC), and the World Health Organization (WHO), in June 2016, organized a meeting of experts in treatment and prevention of SUDs in rural settings. The content presented during the meeting and the related discussion have provided materials for the preparation of an outline document, which is the basis to create a technical tool on SUDs prevention and treatment in rural settings. The UNODC framework for interventions in rural settings is a technical tool aimed to assist policy makers and managers at the national level. This paper is a report on UNODC/WHO efforts to improve the clinical conditions of people affected by SUDs and living in rural areas. The purpose of this article is to draw attention on a severe clinical and social problem in a reality forgotten by everyone.

The Topological Basis Realization for Six Qubits and the Corresponding Heisenberg Spin -{1/2} Chain Model

NASA Astrophysics Data System (ADS)

Yang, Qi; Cao, Yue; Chen, Shiyin; Teng, Yue; Meng, Yanli; Wang, Gangcheng; Sun, Chunfang; Xue, Kang

2018-03-01

In this paper, we construct a new set of orthonormal topological basis states for six qubits with the topological single loop d = 2. By acting on the subspace, we get a new five-dimensional (5D) reduced matrix. In addition, it is shown that the Heisenberg XXX spin-1/2 chain of six qubits can be constructed from the Temperley-Lieb algebra (TLA) generator, both the energy ground state and the spin singlet states of the system can be described by the set of topological basis states.

Use of an auxiliary basis set to describe the polarization in the fragment molecular orbital method

NASA Astrophysics Data System (ADS)

Fedorov, Dmitri G.; Kitaura, Kazuo

2014-03-01

We developed a dual basis approach within the fragment molecular orbital formalism enabling efficient and accurate use of large basis sets. The method was tested on water clusters and polypeptides and applied to perform geometry optimization of chignolin (PDB: 1UAO) in solution at the level of DFT/6-31++G∗∗, obtaining a structure in agreement with experiment (RMSD of 0.4526 Å). The polarization in polypeptides is discussed with a comparison of the α-helix and β-strand.

The Topological Basis Realization for Six Qubits and the Corresponding Heisenberg Spin-1/2 Chain Model

NASA Astrophysics Data System (ADS)

Yang, Qi; Cao, Yue; Chen, Shiyin; Teng, Yue; Meng, Yanli; Wang, Gangcheng; Sun, Chunfang; Xue, Kang

2018-06-01

In this paper, we construct a new set of orthonormal topological basis states for six qubits with the topological single loop d = 2. By acting on the subspace, we get a new five-dimensional (5 D) reduced matrix. In addition, it is shown that the Heisenberg XXX spin-1/2 chain of six qubits can be constructed from the Temperley-Lieb algebra (TLA) generator, both the energy ground state and the spin singlet states of the system can be described by the set of topological basis states.

RESEARCH: Influence of Social, Biophysical, and Managerial Conditions on Tourism Experiences Within the Great Barrier Reef World Heritage Area.

PubMed

Shafer; Inglis

2000-07-01

/ Managing protected areas involves balancing the enjoyment of visitors with the protection of a variety of cultural and biophysical resources. Tourism pressures in the Great Barrier Reef World Heritage Area (GBRWHA) are creating concerns about how to strike this balance in a marine environment. Terrestrial-based research has led to conceptual planning and management frameworks that address issues of human use and resource protection. The limits of acceptable change (LAC) framework was used as a conceptual basis for a study of snorkeling at reef sites in the GBRWHA. The intent was to determine if different settings existed among tourism operators traveling to the reef and, if so, to identify specific conditions relating to those settings. Snorkelers (N = 1475) traveling with tourism operations of different sizes who traveled to different sites completed surveys. Results indicated that snorkelers who traveled with larger operations (more people and infrastructure) differed from those traveling with smaller operations (few people and little on-site infrastructure) on benefits received and in the way that specific conditions influenced their enjoyment. Benefits related to nature, escape, and family helped to define reef experiences. Conditions related to coral, fish, and operator staff had a positive influence on the enjoyment of most visitors but, number of people on the trip and site infrastructure may have the greatest potential as setting indicators. Data support the potential usefulness of visitor input in applying the LAC concept to a marine environment where tourism and recreational uses are rapidly changing.

Toward a computational theory for motion understanding: The expert animators model

NASA Technical Reports Server (NTRS)

Mohamed, Ahmed S.; Armstrong, William W.

1988-01-01

Artificial intelligence researchers claim to understand some aspect of human intelligence when their model is able to emulate it. In the context of computer graphics, the ability to go from motion representation to convincing animation should accordingly be treated not simply as a trick for computer graphics programmers but as important epistemological and methodological goal. In this paper we investigate a unifying model for animating a group of articulated bodies such as humans and robots in a three-dimensional environment. The proposed model is considered in the framework of knowledge representation and processing, with special reference to motion knowledge. The model is meant to help setting the basis for a computational theory for motion understanding applied to articulated bodies.

Optimum space shuttle launch times relative to natural environment

NASA Technical Reports Server (NTRS)

King, R. L.

1977-01-01

The probabilities of favorable and unfavorable weather conditions for launch and landing of the STS under different criteria were computed for every three hours on a yearly basis using 14 years of weather data. These temporal probability distributions were considered for three sets of weather criteria encompassing benign, moderate and severe weather conditions for both Kennedy Space Center and for Edwards Air Force Base. In addition, the conditional probabilities were computed for unfavorable weather conditions occurring after a delay which may or may not be due to weather conditions. Also for KSC, the probabilities of favorable landing conditions at various times after favorable launch conditions have prevailed. The probabilities were computed to indicate the significance of each weather element to the overall result.

Fragmentation dynamics of ionized neon trimer inside helium nanodroplets: a theoretical study.

PubMed

Bonhommeau, David; Viel, Alexandra; Halberstadt, Nadine

2004-06-22

We report a theoretical study of the fragmentation dynamics of Ne(3) (+) inside helium nanodroplets, following vertical ionization of the neutral neon trimer. The motion of the neon atoms is treated classically, while transitions between the electronic states of the ionic cluster are treated quantum mechanically. A diatomics-in-molecules description of the potential energy surfaces is used, in a minimal basis set consisting of three effective p orbitals on each neon atom for the missing electron. The helium environment is modeled by a friction force acting on the neon atoms when their speed exceeds the Landau velocity. A reasonable range of values for the corresponding friction coefficient is obtained by comparison with existing experimental measurements. (c) 2004 American Institute of Physics.

Collisional excitation of interstellar PO(X2Π) by He: new ab initio potential energy surfaces and scattering calculations

NASA Astrophysics Data System (ADS)

Lique, François; Jiménez-Serra, Izaskun; Viti, Serena; Marinakis, Sarantos

2018-01-01

We present the first ab initio potential energy surfaces (PESs) for the PO(X2Π)-He van der Waals system. The PESs were obtained using the open-shell partially spin-restricted coupled cluster approach with single, double and perturbative triple excitations [UCCSD(T)]. The augmented correlation-consistent polarized valence triple-zeta (aug-cc-pVTZ) basis set was employed supplemented by mid-bond functions. Integral and differential cross sections for the rotational excitation in PO-He collisions were calculated using the new PES and compared with results in similar systems. Finally, our work presents the first hyperfine-resolved cross sections for this system that are needed for accurate modelling in astrophysical environments.

Formation of E-cyanomethamine in a nitrile rich environment

NASA Astrophysics Data System (ADS)

Shivani; Misra, Alka; Tandon, Poonam

2017-01-01

Recently a new molecule, cyanomethamine, has been detected towards Sagittarius B2(N) (Sgr B2(N)). Studying the formation mechanisms of complex interstellar molecules is difficult. Hence, a theoretical quantum chemical approach for analyzing the reaction mechanism describing the formation of interstellar cyanomethamine through detected interstellar molecules and radicals (NCCN+H) is discussed in the present work. Calculations are performed by using quantum chemical techniques, such as Density Functional Theory (DFT) and Møller-Plesset perturbation (MP2) theory with a 6-311G(d,p) basis set, both in the gas phase and in icy grains. The proposed reaction path (NCCN+H+H) has exothermicity with no barrier which indicates the possibility of cyanomethamine formation in the interstellar medium.

Mobility Models for Systems Evaluation

NASA Astrophysics Data System (ADS)

Musolesi, Mirco; Mascolo, Cecilia

Mobility models are used to simulate and evaluate the performance of mobile wireless systems and the algorithms and protocols at the basis of them. The definition of realistic mobility models is one of the most critical and, at the same time, difficult aspects of the simulation of applications and systems designed for mobile environments. There are essentially two possible types of mobility patterns that can be used to evaluate mobile network protocols and algorithms by means of simulations: traces and synthetic models [130]. Traces are obtained by means of measurements of deployed systems and usually consist of logs of connectivity or location information, whereas synthetic models are mathematical models, such as sets of equations, which try to capture the movement of the devices.

Living Labs: overview of ecological approaches for health promotion and rehabilitation.

PubMed

Korman, M; Weiss, P L; Kizony, R

2016-01-01

The term "Living Lab" was coined to reflect the use of sensors to monitor human behavior in real life environments. Until recently such measurements had been feasible only within experimental laboratory settings. The objective of this paper is to highlight research on health care sensing and monitoring devices that enable direct, objective and accurate capture of real-world functioning. Selected articles exemplifying the key technologies that allow monitoring of the motor-cognitive activity of persons with disabilities during naturally occurring daily experiences in real-life settings are discussed in terms of (1) the ways in which the Living Lab approach has been used to date, (2) limitations related to clinical assessment in rehabilitation settings and (3) three categories of the instruments most commonly used for this purpose: personal technologies, ambient technologies and external assistive systems. Technology's most important influences on clinical practice and rehabilitation are in a shift from laboratory-based to field-centered research and a transition between in-clinic performance to daily life activities. Numerous applications show its potential for real-time clinical assessment. Current technological solutions that may provide clinicians with objective, unobtrusive measurements of health and function, as well as tools that support rehabilitation on an individual basis in natural environments provide an important asset to standard clinical measures. Until recently objective clinical assessment could not be readily performed in a client's daily functional environment. Novel technologies enable health care sensing and monitoring devices that enable direct, objective and accurate capture of real-world functioning. Such technologies are referred to as a "Living Lab" approach since they enable the capture of objective and non-obtrusive data that clinicians can use to assess performance. Research and development in this field help clinicians support maintain independence and quality of life for people who have disabilities or who are aging, and to promote more effective methods of long-term rehabilitation and maintenance of a healthy life style.

Dimensional analysis using toric ideals: primitive invariants.

PubMed

Atherton, Mark A; Bates, Ronald A; Wynn, Henry P

2014-01-01

Classical dimensional analysis in its original form starts by expressing the units for derived quantities, such as force, in terms of power products of basic units [Formula: see text] etc. This suggests the use of toric ideal theory from algebraic geometry. Within this the Graver basis provides a unique primitive basis in a well-defined sense, which typically has more terms than the standard Buckingham approach. Some textbook examples are revisited and the full set of primitive invariants found. First, a worked example based on convection is introduced to recall the Buckingham method, but using computer algebra to obtain an integer [Formula: see text] matrix from the initial integer [Formula: see text] matrix holding the exponents for the derived quantities. The [Formula: see text] matrix defines the dimensionless variables. But, rather than this integer linear algebra approach it is shown how, by staying with the power product representation, the full set of invariants (dimensionless groups) is obtained directly from the toric ideal defined by [Formula: see text]. One candidate for the set of invariants is a simple basis of the toric ideal. This, although larger than the rank of [Formula: see text], is typically not unique. However, the alternative Graver basis is unique and defines a maximal set of invariants, which are primitive in a simple sense. In addition to the running example four examples are taken from: a windmill, convection, electrodynamics and the hydrogen atom. The method reveals some named invariants. A selection of computer algebra packages is used to show the considerable ease with which both a simple basis and a Graver basis can be found.

Identification of stable QTLs causing chalk in rice grains in nine environments.

PubMed

Zhao, Xiangqian; Daygon, Venea D; McNally, Kenneth L; Hamilton, Ruaraidh Sackville; Xie, Fangming; Reinke, Russell F; Fitzgerald, Melissa A

2016-01-01

A novel QTL cluster for chalkiness on Chr04 was identified using single environment analysis and joint mapping across 9 environments in Asia and South American. QTL NILs showed that each had a significant effect on chalk. Chalk in rice grains leads to a significant loss in the proportion of marketable grains in a harvested crop, leading to a significant financial loss to rice farmers and traders. To identify the genetic basis of chalkiness, two sets of recombinant inbred lines (RILs) derived from reciprocal crosses between Lemont and Teqing were used to find stable QTLs for chalkiness. The RILs were grown in seven locations in Asia and Latin American and in two controlled environments in phytotrons. A total of 32 (21) and 46 (22) QTLs for DEC and PGWC, most of them explaining more than 10% of phenotypic variation, were detected based on single environment analysis in T/L (L/T) population, respectively. Seven (2) and 7 (3) QTLs for DEC and PGWC were identified in the T/L (L/T) population using joined analysis across all environments, respectively. Six major QTLs clusters were found on five chromosomes: 1, 2, 4, 5 and 11. The biggest cluster at id4007289-RM252 on Chr04 was a novelty, including 16 and 4 QTLs detected by single environment analysis and joint mapping across all environments, respectively. The detected digenic epistatic QTLs explained up to 13% of phenotypic variation, suggesting that epistasis play an important role in the genetic control of chalkiness in rice. QTL NILs showed that each QTL cluster had a significant effect on chalk. These chromosomal regions could be targets for MAS, fine mapping and map-based cloning for low chalkiness breeding.

Implementation of a web-based, interactive polytrauma tutorial in computed tomography for radiology residents: how we do it.

PubMed

Schlorhaufer, C; Behrends, M; Diekhaus, G; Keberle, M; Weidemann, J

2012-12-01

Due to the time factor in polytraumatized patients all relevant pathologies in a polytrauma computed tomography (CT) scan have to be read and communicated very quickly. During radiology residency acquisition of effective reading schemes based on typical polytrauma pathologies is very important. Thus, an online tutorial for the structured diagnosis of polytrauma CT was developed. Based on current multimedia theories like the cognitive load theory a didactic concept was developed. As a web-environment the learning management system ILIAS was chosen. CT data sets were converted into online scrollable QuickTime movies. Audiovisual tutorial movies with guided image analyses by a consultant radiologist were recorded. The polytrauma tutorial consists of chapterized text content and embedded interactive scrollable CT data sets. Selected trauma pathologies are demonstrated to the user by guiding tutor movies. Basic reading schemes are communicated with the help of detailed commented movies of normal data sets. Common and important pathologies could be explored in a self-directed manner. Ambitious didactic concepts can be supported by a web based application on the basis of cognitive load theory and currently available software tools. Copyright © 2012 Elsevier Ireland Ltd. All rights reserved.

42 CFR 457.700 - Basis, scope, and applicability.

Code of Federal Regulations, 2010 CFR

2010-10-01

... Strategic Planning, Reporting, and Evaluation § 457.700 Basis, scope, and applicability. (a) Statutory basis... strategic planning, reports, and program budgets; and (2) Section 2108 of the Act, which sets forth... strategic planning, monitoring, reporting and evaluation under title XXI. (c) Applicability. The...

42 CFR 457.700 - Basis, scope, and applicability.

Code of Federal Regulations, 2011 CFR

2011-10-01

... Strategic Planning, Reporting, and Evaluation § 457.700 Basis, scope, and applicability. (a) Statutory basis... strategic planning, reports, and program budgets; and (2) Section 2108 of the Act, which sets forth... strategic planning, monitoring, reporting and evaluation under title XXI. (c) Applicability. The...

50 CFR 403.04 - Determinations and hearings under section 109(c) of the MMPA.

Code of Federal Regulations, 2010 CFR

2010-10-01

... management program the state must provide for a process, consistent with section 109(c) of the Act, to... must include the elements set forth below. (b) Basis, purpose, and scope. The process set forth in this... made solely on the basis of the record developed at the hearing. The state agency in making its final...

Moon Bases as Initial ``Space Society'' Trials: Utilizing Astrosociology to Make Space Settlements Livable

NASA Astrophysics Data System (ADS)

Pass, Jim

2007-01-01

As we prepare to go back to the Moon on a permanent basis, it behooves us to take advantage of our return to the Moon by increasing our knowledge base so as to make all aspects of survival possible. The standard approach remains fixed on meeting the challenges related to power, physical habitat, and others associated with the physical environment and personal survival. While this traditional facet of space settlement must be addressed in a successful manner, the other set of variables to the equation for human survival in space receive little attention. In other words, we tend to focus so strongly on getting to a location and setting up a physical habitat that we overlook what it will require to survive in our new social world once the physical environment is functioning properly. We should take care now to begin formal consideration of the psychological, social, and cultural realities that will exist once we arrive. Plans starting with the very first Moon base should integrate research objectives that both (1) construct the integral physical elements of an isolated habitat and (2) study how the new social system operates subsequently. In fact, we should involve social scientists in planning as many of the latter issues as possible before the mission begins. This dual approach will serve as a first step to acquiring the critical knowledge necessary for human beings to live in isolated space environments situated too far away from the Earth that practical assistance is not readily available. Astrosociology, being a multidisciplinary social scientific field, can serve to unite social scientists interested in space research to work together on this issue and others in a formal manner. This, in turn, will make it possible for them to collaborate with space scientists and engineers in order to foster a fully comprehensive approach to make space settlements livable on a long-term basis. This collaboration, involving natural scientists and social scientists working together for the common goal of implementing sustainable space societies and conducting relevant research to improve the next project, represents a fundamental shift to a new paradigm currently unfamiliar. This paper lays out the basics for this new paradigm, for consideration by both the social science community and the space community.

Calculation of Coupled Vibroacoustics Response Estimates from a Library of Available Uncoupled Transfer Function Sets

NASA Technical Reports Server (NTRS)

Smith, Andrew; LaVerde, Bruce; Hunt, Ron; Fulcher, Clay; Towner, Robert; McDonald, Emmett

2012-01-01

The design and theoretical basis of a new database tool that quickly generates vibroacoustic response estimates using a library of transfer functions (TFs) is discussed. During the early stages of a launch vehicle development program, these response estimates can be used to provide vibration environment specification to hardware vendors. The tool accesses TFs from a database, combines the TFs, and multiplies these by input excitations to estimate vibration responses. The database is populated with two sets of uncoupled TFs; the first set representing vibration response of a bare panel, designated as H(sup s), and the second set representing the response of the free-free component equipment by itself, designated as H(sup c). For a particular configuration undergoing analysis, the appropriate H(sup s) and H(sup c) are selected and coupled to generate an integrated TF, designated as H(sup s +c). This integrated TF is then used with the appropriate input excitations to estimate vibration responses. This simple yet powerful tool enables a user to estimate vibration responses without directly using finite element models, so long as suitable H(sup s) and H(sup c) sets are defined in the database libraries. The paper discusses the preparation of the database tool and provides the assumptions and methodologies necessary to combine H(sup s) and H(sup c) sets into an integrated H(sup s + c). An experimental validation of the approach is also presented.

Time Domain Propagation of Quantum and Classical Systems using a Wavelet Basis Set Method

NASA Astrophysics Data System (ADS)

Lombardini, Richard; Nowara, Ewa; Johnson, Bruce

2015-03-01

The use of an orthogonal wavelet basis set (Optimized Maximum-N Generalized Coiflets) to effectively model physical systems in the time domain, in particular the electromagnetic (EM) pulse and quantum mechanical (QM) wavefunction, is examined in this work. Although past research has demonstrated the benefits of wavelet basis sets to handle computationally expensive problems due to their multiresolution properties, the overlapping supports of neighboring wavelet basis functions poses problems when dealing with boundary conditions, especially with material interfaces in the EM case. Specifically, this talk addresses this issue using the idea of derivative matching creating fictitious grid points (T.A. Driscoll and B. Fornberg), but replaces the latter element with fictitious wavelet projections in conjunction with wavelet reconstruction filters. Two-dimensional (2D) systems are analyzed, EM pulse incident on silver cylinders and the QM electron wave packet circling the proton in a hydrogen atom system (reduced to 2D), and the new wavelet method is compared to the popular finite-difference time-domain technique.

Naturally Ocurring Polyphosphate-accumulating Bacteria in Benthic Biofilms

NASA Astrophysics Data System (ADS)

Locke, N. A.; Saia, S. M.; Walter, M. T.; Carrick, H. J.; Buda, A. R.; Regan, J. M.

2014-12-01

Polyphosphate accumulating organisms (PAOs), known to store excess phosphorus (P) as polyphosphate (poly-P), influence P transport in the environment. Enhanced biological phosphorus removal (EBPR) from wastewater has long served as a basis to study bacterial PAOs, yet little research has genetically identified similar organisms in natural settings. Aerobic/anaerobic cycles, used to select for PAOs in EBPR, can result from changing environmental conditions such as night/day cycles for benthic biofilms. Benthic biofilms from eight Pennsylvanian streams were studied for naturally-occurring bacterial PAOs similar to those typically found in EBPR systems. PAOs were confirmed in the benthic biofilms by a characteristic yellow fluorescent emission from DAPI staining. Cells containing yellow fluorescence were separated from the rest of the sample using a flow cytometer, resulting in a physically enriched culture of PAOs from the benthic biofilms. Amplicon-based metagenomic sequencing will reveal the phylogeny of bacteria responsible for poly-P accumulation in these benthic biofilms. Sequencing data will be used to develop fluorescent in-situ hybridization (FISH) probes, and hybridizations will be performed on DAPI-stained cells to confirm poly-P accumulation by targeted phylotypes. Identifying PAOs in natural settings is a critical step towards studying environments that support high concentrations of PAOs, serving as significant factors in the P cycle. PAOs can then be connected to P transport models to help understand and mitigate P pollution in agricultural watersheds.

Critical Analysis of Cluster Models and Exchange-Correlation Functionals for Calculating Magnetic Shielding in Molecular Solids.

PubMed

Holmes, Sean T; Iuliucci, Robbie J; Mueller, Karl T; Dybowski, Cecil

2015-11-10

Calculations of the principal components of magnetic-shielding tensors in crystalline solids require the inclusion of the effects of lattice structure on the local electronic environment to obtain significant agreement with experimental NMR measurements. We assess periodic (GIPAW) and GIAO/symmetry-adapted cluster (SAC) models for computing magnetic-shielding tensors by calculations on a test set containing 72 insulating molecular solids, with a total of 393 principal components of chemical-shift tensors from 13C, 15N, 19F, and 31P sites. When clusters are carefully designed to represent the local solid-state environment and when periodic calculations include sufficient variability, both methods predict magnetic-shielding tensors that agree well with experimental chemical-shift values, demonstrating the correspondence of the two computational techniques. At the basis-set limit, we find that the small differences in the computed values have no statistical significance for three of the four nuclides considered. Subsequently, we explore the effects of additional DFT methods available only with the GIAO/cluster approach, particularly the use of hybrid-GGA functionals, meta-GGA functionals, and hybrid meta-GGA functionals that demonstrate improved agreement in calculations on symmetry-adapted clusters. We demonstrate that meta-GGA functionals improve computed NMR parameters over those obtained by GGA functionals in all cases, and that hybrid functionals improve computed results over the respective pure DFT functional for all nuclides except 15N.

[Health effects of nanoparticles and nanomaterials (II) methods for measurement of nanoparticles and their presence in the air].

PubMed

Fujitani, Yuji; Hirano, Seishiro

2008-05-01

The mass concentrations of airborne particles in the atmospheric, indoor, and industrial environments are regulated by air quality standards. Epidemiological studies show that there are significant positive correlations between particle mass concentrations and adverse health effects. In this context nanoparticles in the air, which are defined as particles with a diameter (Dp) of less than 50 nm or 100 nm for engineered ones, are gaining increasing attention despite a small contribution to the mass of total airborn particles. Contrary to the mass concentration the number concentrations of atmospheric nanoparticles are quite high in most cases. Moreover there is limited toxicological information on nanoparticles, although the deposition rate of nanoparticles in the respiratory region is known to be relatively high. Accordingly there are a lot of debates about what metric is best to depict the size distribution of nanoparticles, number, surface area, or mass. In this paper, we report methods for measurement of nanoparticles on the basis of those metrics. We also report sources of nanoparticle in the environment and occupational settings. The high number concentration of nanoparticles of 20-30 nm modal diameters have been documented at roadsides. Diesel-powered vehicles are major sources of those nanoparticles in the urban atmosphere. Engineered nanoparticles generate in some occupational settings in the handling processes such as bagging and cleaning with vacuum cleaners.

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

NASA Astrophysics Data System (ADS)

Zhang, Xing; Carter, Emily A.

2018-01-01

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

The search for the genetic basis of hypertension.

PubMed

Yagil, Yoram; Yagil, Chana

2005-03-01

This review surveys the literature on the search for the genetic basis of hypertension during the 10 months since November 2003. The goals set forth by this search are defined and the highlights of the work accomplished are provided. The search for the genetic basis of hypertension is ongoing, generating an abundance of new data. These data consist of a large number of candidate genes, association of previously known and novel candidate genes with various facets of hypertension, detection of new quantitative trait loci and identification of genes that mediate susceptibility to hypertension. The renin-zangiotensin-aldosterone system continues to dominate the interest of investigators. Other gene systems are also emerging but a single-gene system cannot be singled out beyond the renin-angiotensin-aldosterone system and the data are mostly sporadic and do not reflect a guided or coordinated effort to resolve unanswered issues. The notion that hypertension is polygenic is reinforced, yet few data are provided as to the actual number of genes involved, gene-gene interaction or gene-environment interaction. Advanced biotechnological tools involving transcriptomics and proteomics are underused. Research on the genetic basis of hypertension has generated over the past year a large number of candidate genes and tied them to various aspects of hypertension. How these genes fit into the complex pathophysiological network that induces hypertension remains unclear. The task of putting together these genes into a cohesive framework still lies ahead, but promises to enlighten us as to the true nature of hypertension, the pathogenic mechanisms involved and improved therapeutic and preventive measures.

Primary health care and general practice attachment: establishing an undergraduate teaching network in rural Greek health centers.

PubMed

Smyrnakis, Emmanouil; Gavana, Magda; Kondilis, Elias; Giannakopoulos, Stathis; Panos, Alexandros; Chainoglou, Athanasia; Stardeli, Thomai; Kavaka, Niki; Benos, Alexis

2013-01-01

Exposure of undergraduate medical students to general practice and community healthcare services is common practice in the international medical curricula. Nevertheless, proponents of the hospital and biotechnology based paradigm, which is still dominant within the medical academic environment, question both the scope and the setting of this training procedure. Regarding the latter, the quality of teaching is often questioned in settings such as rural primary health centers, where health professionals have neither incentives nor accredited training skills. Therefore, the success of community based medical education depends substantially on the procedures implemented to involve non-academic staff as clinical teachers. This report describes the steps taken by the Aristotle University of Thessaloniki (AUTH) Medical School to establish and maintain a Rural Primary Health Care (PHC) Teaching Network in order to implement community oriented PHC and GP undergraduate medical education. A multi-professional teachers' network of healthcare staff, working in Rural Primary Health Centers, has been chosen, in order to expose students to the holistic approach of PHC. The enrollment of teachers to the Teaching Network was solely on a voluntary basis. The novelty of this procedure is that each professional is approached personally, instead through the Health Center (HC) that usually offers this service as a package in similar activities. In an attempt to attract health professionals committed to medical education, a self-selection procedure was adopted. Collaboration with the medical school was established but it was characterized by the School's inability to compensate teachers. A series of 'Training the Trainers' seminars were completed during the first implementation period in order to enhance the awareness of health professionals regarding undergraduate teaching in PHC; to present the educational needs of medical students; to expose them to the principles of medical teaching; and to strengthen their communication skills. Setting up sustainable community oriented medical education activities in a more or less unfriendly environment is a difficult task that calls for wisely selected functional steps. Pilot educational activities determine the quality of the implemented programs by evaluating difficulties and constraints. Recruiting teachers on a voluntary basis proved to be critical in enhancing the quality of this educational activity, and overcoming distance constraints. The educational activities which were offered created a homogenous group of PHC teachers with explicit educational aims and objectives.

Mass Spectrometry-Based Visualization of Molecules Associated with Human Habitats.

PubMed

Petras, Daniel; Nothias, Louis-Félix; Quinn, Robert A; Alexandrov, Theodore; Bandeira, Nuno; Bouslimani, Amina; Castro-Falcón, Gabriel; Chen, Liangyu; Dang, Tam; Floros, Dimitrios J; Hook, Vivian; Garg, Neha; Hoffner, Nicole; Jiang, Yike; Kapono, Clifford A; Koester, Irina; Knight, Rob; Leber, Christopher A; Ling, Tie-Jun; Luzzatto-Knaan, Tal; McCall, Laura-Isobel; McGrath, Aaron P; Meehan, Michael J; Merritt, Jonathan K; Mills, Robert H; Morton, Jamie; Podvin, Sonia; Protsyuk, Ivan; Purdy, Trevor; Satterfield, Kendall; Searles, Stephen; Shah, Sahil; Shires, Sarah; Steffen, Dana; White, Margot; Todoric, Jelena; Tuttle, Robert; Wojnicz, Aneta; Sapp, Valerie; Vargas, Fernando; Yang, Jin; Zhang, Chao; Dorrestein, Pieter C

2016-11-15

The cars we drive, the homes we live in, the restaurants we visit, and the laboratories and offices we work in are all a part of the modern human habitat. Remarkably, little is known about the diversity of chemicals present in these environments and to what degree molecules from our bodies influence the built environment that surrounds us and vice versa. We therefore set out to visualize the chemical diversity of five built human habitats together with their occupants, to provide a snapshot of the various molecules to which humans are exposed on a daily basis. The molecular inventory was obtained through untargeted liquid chromatography-tandem mass spectrometry (LC-MS/MS) analysis of samples from each human habitat and from the people that occupy those habitats. Mapping MS-derived data onto 3D models of the environments showed that frequently touched surfaces, such as handles (e.g., door, bicycle), resemble the molecular fingerprint of the human skin more closely than other surfaces that are less frequently in direct contact with humans (e.g., wall, bicycle frame). Approximately 50% of the MS/MS spectra detected were shared between people and the environment. Personal care products, plasticizers, cleaning supplies, food, food additives, and even medications that were found to be a part of the human habitat. The annotations indicate that significant transfer of chemicals takes place between us and our built environment. The workflows applied here will lay the foundation for future studies of molecular distributions in medical, forensic, architectural, space exploration, and environmental applications.

The effect of sampling techniques used in the multiconfigurational Ehrenfest method

NASA Astrophysics Data System (ADS)

Symonds, C.; Kattirtzi, J. A.; Shalashilin, D. V.

2018-05-01

In this paper, we compare and contrast basis set sampling techniques recently developed for use in the ab initio multiple cloning method, a direct dynamics extension to the multiconfigurational Ehrenfest approach, used recently for the quantum simulation of ultrafast photochemistry. We demonstrate that simultaneous use of basis set cloning and basis function trains can produce results which are converged to the exact quantum result. To demonstrate this, we employ these sampling methods in simulations of quantum dynamics in the spin boson model with a broad range of parameters and compare the results to accurate benchmarks.

The effect of sampling techniques used in the multiconfigurational Ehrenfest method.

PubMed

Symonds, C; Kattirtzi, J A; Shalashilin, D V

2018-05-14

In this paper, we compare and contrast basis set sampling techniques recently developed for use in the ab initio multiple cloning method, a direct dynamics extension to the multiconfigurational Ehrenfest approach, used recently for the quantum simulation of ultrafast photochemistry. We demonstrate that simultaneous use of basis set cloning and basis function trains can produce results which are converged to the exact quantum result. To demonstrate this, we employ these sampling methods in simulations of quantum dynamics in the spin boson model with a broad range of parameters and compare the results to accurate benchmarks.

Accurate energetics of small molecules containing third-row atoms Ga-Kr: A comparison of advanced ab initio and density functional theory

NASA Astrophysics Data System (ADS)

Yockel, Scott; Mintz, Benjamin; Wilson, Angela K.

2004-07-01

Advanced ab initio [coupled cluster theory through quasiperturbative triple excitations (CCSD(T))] and density functional (B3LYP) computational chemistry approaches were used in combination with the standard and augmented correlation consistent polarized valence basis sets [cc-pVnZ and aug-cc-pVnZ, where n=D(2), T(3), Q(4), and 5] to investigate the energetic and structural properties of small molecules containing third-row (Ga-Kr) atoms. These molecules were taken from the Gaussian-2 (G2) extended test set for third-row atoms. Several different schemes were used to extrapolate the calculated energies to the complete basis set (CBS) limit for CCSD(T) and the Kohn-Sham (KS) limit for B3LYP. Zero point energy and spin orbital corrections were included in the results. Overall, CCSD(T) atomization energies, ionization energies, proton affinities, and electron affinities are in good agreement with experiment, within 1.1 kcal/mol when the CBS limit has been determined using a series of two basis sets of at least triple zeta quality. For B3LYP, the overall mean absolute deviation from experiment for the three properties and the series of molecules is more significant at the KS limit, within 2.3 and 2.6 kcal/mol for the cc-pVnZ and aug-cc-pVnZ basis set series, respectively.

A new parallel algorithm of MP2 energy calculations.

PubMed

Ishimura, Kazuya; Pulay, Peter; Nagase, Shigeru

2006-03-01

A new parallel algorithm has been developed for second-order Møller-Plesset perturbation theory (MP2) energy calculations. Its main projected applications are for large molecules, for instance, for the calculation of dispersion interaction. Tests on a moderate number of processors (2-16) show that the program has high CPU and parallel efficiency. Timings are presented for two relatively large molecules, taxol (C(47)H(51)NO(14)) and luciferin (C(11)H(8)N(2)O(3)S(2)), the former with the 6-31G* and 6-311G** basis sets (1,032 and 1,484 basis functions, 164 correlated orbitals), and the latter with the aug-cc-pVDZ and aug-cc-pVTZ basis sets (530 and 1,198 basis functions, 46 correlated orbitals). An MP2 energy calculation on C(130)H(10) (1,970 basis functions, 265 correlated orbitals) completed in less than 2 h on 128 processors.

Efficient method for computing the maximum-likelihood quantum state from measurements with additive Gaussian noise.

PubMed

Smolin, John A; Gambetta, Jay M; Smith, Graeme

2012-02-17

We provide an efficient method for computing the maximum-likelihood mixed quantum state (with density matrix ρ) given a set of measurement outcomes in a complete orthonormal operator basis subject to Gaussian noise. Our method works by first changing basis yielding a candidate density matrix μ which may have nonphysical (negative) eigenvalues, and then finding the nearest physical state under the 2-norm. Our algorithm takes at worst O(d(4)) for the basis change plus O(d(3)) for finding ρ where d is the dimension of the quantum state. In the special case where the measurement basis is strings of Pauli operators, the basis change takes only O(d(3)) as well. The workhorse of the algorithm is a new linear-time method for finding the closest probability distribution (in Euclidean distance) to a set of real numbers summing to one.

A machine learning approach for efficient uncertainty quantification using multiscale methods

NASA Astrophysics Data System (ADS)

Chan, Shing; Elsheikh, Ahmed H.

2018-02-01

Several multiscale methods account for sub-grid scale features using coarse scale basis functions. For example, in the Multiscale Finite Volume method the coarse scale basis functions are obtained by solving a set of local problems over dual-grid cells. We introduce a data-driven approach for the estimation of these coarse scale basis functions. Specifically, we employ a neural network predictor fitted using a set of solution samples from which it learns to generate subsequent basis functions at a lower computational cost than solving the local problems. The computational advantage of this approach is realized for uncertainty quantification tasks where a large number of realizations has to be evaluated. We attribute the ability to learn these basis functions to the modularity of the local problems and the redundancy of the permeability patches between samples. The proposed method is evaluated on elliptic problems yielding very promising results.

ELISA, a demonstrator environment for information systems architecture design

NASA Technical Reports Server (NTRS)

Panem, Chantal

1994-01-01

This paper describes an approach of reusability of software engineering technology in the area of ground space system design. System engineers have lots of needs similar to software developers: sharing of a common data base, capitalization of knowledge, definition of a common design process, communication between different technical domains. Moreover system designers need to simulate dynamically their system as early as possible. Software development environments, methods and tools now become operational and widely used. Their architecture is based on a unique object base, a set of common management services and they host a family of tools for each life cycle activity. In late '92, CNES decided to develop a demonstrative software environment supporting some system activities. The design of ground space data processing systems was chosen as the application domain. ELISA (Integrated Software Environment for Architectures Specification) was specified as a 'demonstrator', i.e. a sufficient basis for demonstrations, evaluation and future operational enhancements. A process with three phases was implemented: system requirements definition, design of system architectures models, and selection of physical architectures. Each phase is composed of several activities that can be performed in parallel, with the provision of Commercial Off the Shelves Tools. ELISA has been delivered to CNES in January 94, currently used for demonstrations and evaluations on real projects (e.g. SPOT4 Satellite Control Center). It is on the way of new evolutions.

Genomic Basis of Adaptive Evolution: The Survival of Amur Ide (Leuciscus waleckii) in an Extremely Alkaline Environment

PubMed Central

Xu, Jian; Li, Jiong-Tang; Jiang, Yanliang; Peng, Wenzhu; Yao, Zongli; Chen, Baohua; Jiang, Likun; Feng, Jingyan; Ji, Peifeng; Liu, Guiming; Liu, Zhanjiang; Tai, Ruyu; Dong, Chuanju; Sun, Xiaoqing; Zhao, Zi-Xia; Zhang, Yan; Wang, Jian; Li, Shangqi; Zhao, Yunfeng; Yang, Jiuhui; Sun, Xiaowen; Xu, Peng

2017-01-01

The Amur ide (Leuciscus waleckii) is a cyprinid fish that is widely distributed in Northeast Asia. The Lake Dali Nur population inhabits one of the most extreme aquatic environments on Earth, with an alkalinity up to 50 mmol/L (pH 9.6), thus providing an exceptional model with which to characterize the mechanisms of genomic evolution underlying adaptation to extreme environments. Here, we developed the reference genome assembly for L. waleckii from Lake Dali Nur. Intriguingly, we identified unusual expanded long terminal repeats (LTRs) with higher nucleotide substitution rates than in many other teleosts, suggesting their more recent insertion into the L. waleckii genome. We also identified expansions in genes encoding egg coat proteins and natriuretic peptide receptors, possibly underlying the adaptation to extreme environmental stress. We further sequenced the genomes of 10 additional individuals from freshwater and 18 from Lake Dali Nur populations, and we detected a total of 7.6 million SNPs from both populations. In a genome scan and comparison of these two populations, we identified a set of genomic regions under selective sweeps that harbor genes involved in ion homoeostasis, acid-base regulation, unfolded protein response, reactive oxygen species elimination, and urea excretion. Our findings provide comprehensive insight into the genomic mechanisms of teleost fish that underlie their adaptation to extreme alkaline environments. PMID:28007977

Slater-type geminals in explicitly-correlated perturbation theory: application to n-alkanols and analysis of errors and basis-set requirements.

PubMed

Höfener, Sebastian; Bischoff, Florian A; Glöss, Andreas; Klopper, Wim

2008-06-21

In the recent years, Slater-type geminals (STGs) have been used with great success to expand the first-order wave function in an explicitly-correlated perturbation theory. The present work reports on this theory's implementation in the framework of the Turbomole suite of programs. A formalism is presented for evaluating all of the necessary molecular two-electron integrals by means of the Obara-Saika recurrence relations, which can be applied when the STG is expressed as a linear combination of a small number (n) of Gaussians (STG-nG geminal basis). In the Turbomole implementation of the theory, density fitting is employed and a complementary auxiliary basis set (CABS) is used for the resolution-of-the-identity (RI) approximation of explicitly-correlated theory. By virtue of this RI approximation, the calculation of molecular three- and four-electron integrals is avoided. An approximation is invoked to avoid the two-electron integrals over the commutator between the operators of kinetic energy and the STG. This approximation consists of computing commutators between matrices in place of operators. Integrals over commutators between operators would have occurred if the theory had been formulated and implemented as proposed originally. The new implementation in Turbomole was tested by performing a series of calculations on rotational conformers of the alkanols n-propanol through n-pentanol. Basis-set requirements concerning the orbital basis, the auxiliary basis set for density fitting and the CABS were investigated. Furthermore, various (constrained) optimizations of the amplitudes of the explicitly-correlated double excitations were studied. These amplitudes can be optimized in orbital-variant and orbital-invariant manners, or they can be kept fixed at the values governed by the rational generator approach, that is, by the electron cusp conditions. Electron-correlation effects beyond the level of second-order perturbation theory were accounted for by conventional coupled-cluster calculations with single, double and perturbative triple excitations [CCSD(T)]. The explicitly-correlated perturbation theory results were combined with CCSD(T) results and compared with literature data obtained by basis-set extrapolation.

The structure and energetics of Cr(CO)6 and Cr(CO)5

NASA Technical Reports Server (NTRS)

Barnes, Leslie A.; Liu, Bowen; Lindh, Roland

1992-01-01

The geometric structure of Cr(CO)6 is optimized at the modified coupled pair functional (MCPF), single and double excitation coupled-cluster (CCSD) and CCSD(T) levels of theory (including a perturbational estimate for connected triple excitations), and the force constants for the totally symmetric representation are determined. The geometry of Cr(CO)5 is partially optimized at the MCPF, CCSD, and CCSD(T) levels of theory. Comparison with experimental data shows that the CCSD(T) method gives the best results for the structures and force constants, and that remaining errors are probably due to deficiencies in the one-particle basis sets used for CO. The total binding energies of Cr(CO)6 and Cr(CO)5 are also determined at the MCPF, CCSD, and CCSD(T) levels of theory. The CCSD(T) method gives a much larger total binding energy than either the MCPF or CCSD methods. An analysis of the basis set superposition error (BSSE) at the MCPF level of treatment points out limitations in the one-particle basis used. Calculations using larger basis sets reduce the BSSE, but the total binding energy of Cr(CO)6 is still significantly smaller than the experimental value, although the first CO bond dissociation energy of Cr(CO)6 is well described. An investigation of 3s3p correlation reveals only a small effect. In the largest basis set, the total CO binding energy of Cr(CO)6 is estimated to be 140 kcal/mol at the CCSD(T) level of theory, or about 86 percent of the experimental value. The remaining discrepancy between the experimental and theoretical value is probably due to limitations in the one-particle basis, rather than limitations in the correlation treatment. In particular an additional d function and an f function on each C and O are needed to obtain quantitative results. This is underscored by the fact that even using a very large primitive set (1042 primitive functions contracted to 300 basis functions), the superposition error for the total binding energy of Cr(CO)6 is 22 kcal/mol at the MCPF level of treatment.

A DFT and ab initio benchmarking study of metal-alkane interactions and the activation of carbon-hydrogen bonds.

PubMed

Flener-Lovitt, Charity; Woon, David E; Dunning, Thom H; Girolami, Gregory S

2010-02-04

Density functional theory and ab initio methods have been used to calculate the structures and energies of minima and transition states for the reactions of methane coordinated to a transition metal. The reactions studied are reversible C-H bond activation of the coordinated methane ligand to form a transition metal methyl hydride complex and dissociation of the coordinated methane ligand. The reaction sequence can be summarized as L(x)M(CH(3))H <==> L(x)M(CH(4)) <==> L(x)M + CH(4), where L(x)M is the osmium-containing fragment (C(5)H(5))Os(R(2)PCH(2)PR(2))(+) and R is H or CH(3). Three-center metal-carbon-hydrogen interactions play an important role in this system. Both basis sets and functionals have been benchmarked in this work, including new correlation consistent basis sets for a third transition series element, osmium. Double zeta quality correlation consistent basis sets yield energies close to those from calculations with quadruple-zeta basis sets, with variations that are smaller than the differences between functionals. The energies of important species on the potential energy surface, calculated by using 10 DFT functionals, are compared both to experimental values and to CCSD(T) single point calculations. Kohn-Sham natural bond orbital descriptions are used to understand the differences between functionals. Older functionals favor electrostatic interactions over weak donor-acceptor interactions and, therefore, are not particularly well suited for describing systems--such as sigma-complexes--in which the latter are dominant. Newer kinetic and dispersion-corrected functionals such as MPW1K and M05-2X provide significantly better descriptions of the bonding interactions, as judged by their ability to predict energies closer to CCSD(T) values. Kohn-Sham and natural bond orbitals are used to differentiate between bonding descriptions. Our evaluations of these basis sets and DFT functionals lead us to recommend the use of dispersion corrected functionals in conjunction with double-zeta or larger basis sets with polarization functions for calculations involving weak interactions, such as those found in sigma-complexes with transition metals.

Appropriate description of intermolecular interactions in the methane hydrates: an assessment of DFT methods.

PubMed

Liu, Yuan; Zhao, Jijun; Li, Fengyu; Chen, Zhongfang

2013-01-15

Accurate description of hydrogen-bonding energies between water molecules and van der Waals interactions between guest molecules and host water cages is crucial for study of methane hydrates (MHs). Using high-level ab initio MP2 and CCSD(T) results as the reference, we carefully assessed the performance of a variety of exchange-correlation functionals and various basis sets in describing the noncovalent interactions in MH. The functionals under investigation include the conventional GGA, meta-GGA, and hybrid functionals (PBE, PW91, TPSS, TPSSh, B3LYP, and X3LYP), long-range corrected functionals (ωB97X, ωB97, LC-ωPBE, CAM-B3LYP, and LC-TPSS), the newly developed Minnesota class functionals (M06-L, M06-HF, M06, and M06-2X), and the dispersion-corrected density functional theory (DFT) (DFT-D) methods (B97-D, ωB97X-D, PBE-TS, PBE-Grimme, and PW91-OBS). We found that the conventional functionals are not suitable for MH, notably, the widely used B3LYP functional even predicts repulsive interaction between CH(4) and (H(2)O)(6) cluster. M06-2X is the best among the M06-Class functionals. The ωB97X-D outperforms the other DFT-D methods and is recommended for accurate first-principles calculations of MH. B97-D is also acceptable as a compromise of computational cost and precision. Considering both accuracy and efficiency, B97-D, ωB97X-D, and M06-2X functional with 6-311++G(2d,2p) basis set without basis set superposition error (BSSE) correction are recommended. Though a fairly large basis set (e.g., aug-cc-pVTZ) and BSSE correction are necessary for a reliable MP2 calculation, DFT methods are less sensitive to the basis set and BSSE correction if the basis set is sufficient (e.g., 6-311++G(2d,2p)). These assessments provide useful guidance for choosing appropriate methodology of first-principles simulation of MH and related systems. © 2012 Wiley Periodicals, Inc. Copyright © 2012 Wiley Periodicals, Inc.

47 CFR 4.1 - Scope, basis and purpose.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 47 Telecommunication 1 2010-10-01 2010-10-01 false Scope, basis and purpose. 4.1 Section 4.1 Telecommunication FEDERAL COMMUNICATIONS COMMISSION GENERAL DISRUPTIONS TO COMMUNICATIONS General § 4.1 Scope, basis and purpose. In this part, the Federal Communications Commission is setting forth requirements...

47 CFR 4.1 - Scope, basis and purpose.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 47 Telecommunication 1 2012-10-01 2012-10-01 false Scope, basis and purpose. 4.1 Section 4.1 Telecommunication FEDERAL COMMUNICATIONS COMMISSION GENERAL DISRUPTIONS TO COMMUNICATIONS General § 4.1 Scope, basis and purpose. In this part, the Federal Communications Commission is setting forth requirements...

Computational studies of metal-metal and metal-ligand interactions

NASA Technical Reports Server (NTRS)

Barnes, Leslie A.

1992-01-01

The geometric structure of Cr(CO)6 is optimized at the modified coupled-pair functional (MCPF), single and double excitation coupled-cluster (CCSD) and CCSD(T) levels of theory (including a perturbational estimate for connected triple excitations), and the force constants for the totally symmetric representation are determined. The geometry of Cr(CO)5 is partially optimized at the MCPF, CCSD and CCSD(T) levels of theory. Comparison with experimental data shows that the CCSD(T) method gives the best results for the structures and force constants, and that remaining errors are probably due to deficiencies in the one-particle basis sets used for CO. A detailed comparison of the properties of free CO is therefore given, at both the MCPF and CCSD/CCSD(T) levels of treatment, using a variety of basis sets. With very large one-particle basis sets, the SSCD(T) method gives excellent results for the bond distance, dipole moment and harmonic frequency of free CO. The total binding energies of Cr(CO)6 and Cr(CO)5 are also determined at the MCPF, CCSD and CCSD(T) levels of theory. The CCSD(T) method gives a much larger total binding energy than either the MCPF or CCSD methods. An analysis of the basis set superposition error (BSSE) at the MCPF level of treatment points out limitations in the one-particle basis used here and in a previous study. Calculations using larger basis sets reduced the BSSE, but the total binding energy of Cr(CO)6 is still significantly smaller than the experimental value, although the first CO bond dissociation energy of Cr(CO)6 is well described. An investigation of 3s3p correlation reveals only a small effect. The remaining discrepancy between the experimental and theoretical total binding energy of Cr(CO)6 is probably due to limitations in the one-particle basis, rather than limitations in the correlation treatment. In particular an additional d function and an f function on each C and O are needed to obtain quantitative results. This is underscored by the fact that even using a very large primitive se (1042 primitive functions contracted to 300 basis functions), the superposition error for the total binding energy of Cr(CO)6 is 22 kcal/mol at the MCPF level of treatment.

Peptide dynamics by molecular dynamics simulation and diffusion theory method with improved basis sets

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

Hsu, Po Jen; Lai, S. K., E-mail: sklai@coll.phy.ncu.edu.tw; Rapallo, Arnaldo

Improved basis sets for the study of polymer dynamics by means of the diffusion theory, and tests on a melt of cis-1,4-polyisoprene decamers, and a toluene solution of a 71-mer syndiotactic trans-1,2-polypentadiene were presented recently [R. Gaspari and A. Rapallo, J. Chem. Phys. 128, 244109 (2008)]. The proposed hybrid basis approach (HBA) combined two techniques, the long time sorting procedure and the maximum correlation approximation. The HBA takes advantage of the strength of these two techniques, and its basis sets proved to be very effective and computationally convenient in describing both local and global dynamics in cases of flexible syntheticmore » polymers where the repeating unit is a unique type of monomer. The question then arises if the same efficacy continues when the HBA is applied to polymers of different monomers, variable local stiffness along the chain and with longer persistence length, which have different local and global dynamical properties against the above-mentioned systems. Important examples of this kind of molecular chains are the proteins, so that a fragment of the protein transthyretin is chosen as the system of the present study. This peptide corresponds to a sequence that is structured in β-sheets of the protein and is located on the surface of the channel with thyroxin. The protein transthyretin forms amyloid fibrils in vivo, whereas the peptide fragment has been shown [C. P. Jaroniec, C. E. MacPhee, N. S. Astrof, C. M. Dobson, and R. G. Griffin, Proc. Natl. Acad. Sci. U.S.A. 99, 16748 (2002)] to form amyloid fibrils in vitro in extended β-sheet conformations. For these reasons the latter is given considerable attention in the literature and studied also as an isolated fragment in water solution where both experimental and theoretical efforts have indicated the propensity of the system to form β turns or α helices, but is otherwise predominantly unstructured. Differing from previous computational studies that employed implicit solvent, we performed in this work the classical molecular dynamics simulation on a realistic model solution with the peptide embedded in an explicit water environment, and calculated its dynamic properties both as an outcome of the simulations, and by the diffusion theory in reduced statistical-mechanical approach within HBA on the premise that the mode-coupling approach to the diffusion theory can give both the long-range and local dynamics starting from equilibrium averages which were obtained from detailed atomistic simulations.« less

Electronic and spectroscopic characterizations of SNP isomers

NASA Astrophysics Data System (ADS)

Trabelsi, Tarek; Al Mogren, Muneerah Mogren; Hochlaf, Majdi; Francisco, Joseph S.

2018-02-01

High-level ab initio electronic structure calculations were performed to characterize SNP isomers. In addition to the known linear SNP, cyc-PSN, and linear SPN isomers, we identified a fourth isomer, linear PSN, which is located ˜2.4 eV above the linear SNP isomer. The low-lying singlet and triplet electronic states of the linear SNP and SPN isomers were investigated using a multi-reference configuration interaction method and large basis set. Several bound electronic states were identified. However, their upper rovibrational levels were predicted to pre-dissociate, leading to S + PN, P + NS products, and multi-step pathways were discovered. For the ground states, a set of spectroscopic parameters were derived using standard and explicitly correlated coupled-cluster methods in conjunction with augmented correlation-consistent basis sets extrapolated to the complete basis set limit. We also considered scalar and core-valence effects. For linear isomers, the rovibrational spectra were deduced after generation of their 3D-potential energy surfaces along the stretching and bending coordinates and variational treatments of the nuclear motions.

First-principle modelling of forsterite surface properties: Accuracy of methods and basis sets.

PubMed

Demichelis, Raffaella; Bruno, Marco; Massaro, Francesco R; Prencipe, Mauro; De La Pierre, Marco; Nestola, Fabrizio

2015-07-15

The seven main crystal surfaces of forsterite (Mg2 SiO4 ) were modeled using various Gaussian-type basis sets, and several formulations for the exchange-correlation functional within the density functional theory (DFT). The recently developed pob-TZVP basis set provides the best results for all properties that are strongly dependent on the accuracy of the wavefunction. Convergence on the structure and on the basis set superposition error-corrected surface energy can be reached also with poorer basis sets. The effect of adopting different DFT functionals was assessed. All functionals give the same stability order for the various surfaces. Surfaces do not exhibit any major structural differences when optimized with different functionals, except for higher energy orientations where major rearrangements occur around the Mg sites at the surface or subsurface. When dispersions are not accounted for, all functionals provide similar surface energies. The inclusion of empirical dispersions raises the energy of all surfaces by a nearly systematic value proportional to the scaling factor s of the dispersion formulation. An estimation for the surface energy is provided through adopting C6 coefficients that are more suitable than the standard ones to describe O-O interactions in minerals. A 2 × 2 supercell of the most stable surface (010) was optimized. No surface reconstruction was observed. The resulting structure and surface energy show no difference with respect to those obtained when using the primitive cell. This result validates the (010) surface model here adopted, that will serve as a reference for future studies on adsorption and reactivity of water and carbon dioxide at this interface. © 2015 Wiley Periodicals, Inc.

Alternative formulation of explicitly correlated third-order Møller-Plesset perturbation theory

NASA Astrophysics Data System (ADS)

Ohnishi, Yu-ya; Ten-no, Seiichiro

2013-09-01

The second-order wave operator in the explicitly correlated wave function theory has been newly defined as an extension of the conventional s- and p-wave (SP) ansatz (also referred to as the FIXED amplitude ansatz) based on the linked-diagram theorem. The newly defined second-order wave operator has been applied to the calculation of the F12 correction to the third-order many-body perturbation (MP3) energy. In addition to this new wave operator, the F12 correction with the conventional first-order wave operator has been derived and calculated. Among three components of the MP3 correlation energy, the particle ladder contribution, which has shown the slowest convergence with respect to the basis set size, is fairly ameliorated by employing these F12 corrections. Both the newly defined and conventional formalisms of the F12 corrections exhibit a similar recovery of over 90% of the complete basis set limit of the particle ladder contribution of the MP3 correlation energy with a triple-zeta quality basis set for the neon atom, while the amount is about 75% without the F12 correction. The corrections to the ring term are small but the corrected energy has shown similar recovery as the particle ladder term. The hole ladder term has shown a rapid convergence even without the F12 corrections. Owing to these balanced recoveries, the deviation of the total MP3 correlation energy from the complete basis set limit has been calculated to be about 1 kcal/mol with the triple-zeta quality basis set, which is more than five times smaller than the error without the F12 correction.

Scaled Quantum Mechanical scale factors for vibrational calculations using alternate polarized and augmented basis sets with the B3LYP density functional calculation model

NASA Astrophysics Data System (ADS)

Legler, C. R.; Brown, N. R.; Dunbar, R. A.; Harness, M. D.; Nguyen, K.; Oyewole, O.; Collier, W. B.

2015-06-01

The Scaled Quantum Mechanical (SQM) method of scaling calculated force constants to predict theoretically calculated vibrational frequencies is expanded to include a broad array of polarized and augmented basis sets based on the split valence 6-31G and 6-311G basis sets with the B3LYP density functional. Pulay's original choice of a single polarized 6-31G(d) basis coupled with a B3LYP functional remains the most computationally economical choice for scaled frequency calculations. But it can be improved upon with additional polarization functions and added diffuse functions for complex molecular systems. The new scale factors for the B3LYP density functional and the 6-31G, 6-31G(d), 6-31G(d,p), 6-31G+(d,p), 6-31G++(d,p), 6-311G, 6-311G(d), 6-311G(d,p), 6-311G+(d,p), 6-311G++(d,p), 6-311G(2d,p), 6-311G++(2d,p), 6-311G++(df,p) basis sets are shown. The double d polarized models did not perform as well and the source of the decreased accuracy was investigated. An alternate system of generating internal coordinates that uses the out-of plane wagging coordinate whenever it is possible; makes vibrational assignments via potential energy distributions more meaningful. Automated software to produce SQM scaled vibrational calculations from different molecular orbital packages is presented.

Differences in the Perception of Social Support Among Rural Area Seniors-A Cross-Sectional Survey of Polish Population.

PubMed

Chruściel, Paweł; Kulik, Teresa; Jakubowska, Klaudia; Nalepa, Dorota

2018-06-19

Introduction and objective : Social support constitutes an important determinant of an elderly person’s health and of functioning in his or her living environment. It depends on available support networks and the type of help received. Measurement of social support should encompass both its structure and the functions it fulfills, which enables detailed assessment of the phenomenon. The aim of the study was to compare the perception of social support among rural area seniors provided with institutional care with those living in a home setting. Material and method : Using the diagnostic survey method and the technique of the distribution of a direct questionnaire, 364 respondents from rural areas were examined: those living in an institutional environment ( n = 190) and those living in their home (natural) environment ( n = 174). The respondents were selected on the basis of a combined sampling method: proportionate, stratified, and systematic. Variables were measured with the following questionnaires: Courage Social Network Index (CSNI) and Social Support Scale (SSS). Results : The living environment has been proved to differentiate average values of support both in the structural and functional dimensions in a statistically significant way ( p < 0.001). An untypical phenomenon was higher average values pertaining to emotional bonds, frequency of direct contacts, and help received in the group of respondents living in an institutional environment. Conclusions : The living environment and demographic variables affect the perception of social support among elderly people. Full-time institutional care of a senior citizen leads to the deterioration of social support; therefore, keeping an elderly person in a home environment should be one of the primary goals of the senior policy.

CCSDT calculations of molecular equilibrium geometries

NASA Astrophysics Data System (ADS)

Halkier, Asger; Jørgensen, Poul; Gauss, Jürgen; Helgaker, Trygve

1997-08-01

CCSDT equilibrium geometries of CO, CH 2, F 2, HF, H 2O and N 2 have been calculated using the correlation-consistent cc-pVXZ basis sets. Similar calculations have been performed for SCF, CCSD and CCSD(T). In general, bond lengths decrease when improving the basis set and increase when improving the N-electron treatment. CCSD(T) provides an excellent approximation to CCSDT for bond lengths as the largest difference between CCSDT and CCSD(T) is 0.06 pm. At the CCSDT/cc-pVQZ level, basis set deficiencies, neglect of higher-order excitations, and incomplete treatment of core-correlation all give rise to errors of a few tenths of a pm, but to a large extent, these errors cancel. The CCSDT/cc-pVQZ bond lengths deviate on average only by 0.11 pm from experiment.

General contraction of Gaussian basis sets. II - Atomic natural orbitals and the calculation of atomic and molecular properties

NASA Technical Reports Server (NTRS)

Almlof, Jan; Taylor, Peter R.

1990-01-01

A recently proposed scheme for using natural orbitals from atomic configuration interaction wave functions as a basis set for linear combination of atomic orbitals (LCAO) calculations is extended for the calculation of molecular properties. For one-electron properties like multipole moments, which are determined largely by the outermost regions of the molecular wave function, it is necessary to increase the flexibility of the basis in these regions. This is most easily done by uncontracting the outermost Gaussian primitives, and/or by adding diffuse primitives. A similar approach can be employed for the calculation of polarizabilities. Properties which are not dominated by the long-range part of the wave function, such as spectroscopic constants or electric field gradients at the nucleus, can generally be treated satisfactorily with the original atomic natural orbital sets.

Use of groundwater lifetime expectancy for the performance assessment of a deep geologic radioactive waste repository: 2. Application to a Canadian Shield environment

NASA Astrophysics Data System (ADS)

Park, Y.-J.; Cornaton, F. J.; Normani, S. D.; Sykes, J. F.; Sudicky, E. A.

2008-04-01

F. J. Cornaton et al. (2008) introduced the concept of lifetime expectancy as a performance measure of the safety of subsurface repositories, on the basis of the travel time for contaminants released at a certain point in the subsurface to reach the biosphere or compliance area. The methodologies are applied to a hypothetical but realistic Canadian Shield crystalline rock environment, which is considered to be one of the most geologically stable areas on Earth. In an approximately 10 × 10 × 1.5 km3 hypothetical study area, up to 1000 major and intermediate fracture zones are generated from surface lineament analyses and subsurface surveys. In the study area, mean and probability density of lifetime expectancy are analyzed with realistic geologic and hydrologic shield settings in order to demonstrate the applicability of the theory and the numerical model for optimally locating a deep subsurface repository for the safe storage of spent nuclear fuel. The results demonstrate that, in general, groundwater lifetime expectancy increases with depth and it is greatest inside major matrix blocks. Various sources and aspects of uncertainty are considered, specifically geometric and hydraulic parameters of permeable fracture zones. Sensitivity analyses indicate that the existence and location of permeable fracture zones and the relationship between fracture zone permeability and depth from ground surface are the most significant factors for lifetime expectancy distribution in such a crystalline rock environment. As a consequence, it is successfully demonstrated that the concept of lifetime expectancy can be applied to siting and performance assessment studies for deep geologic repositories in crystalline fractured rock settings.

Assessing the Quality of Learning Environments in Swedish Schools: Development and Analysis of a Theory-Based Instrument

ERIC Educational Resources Information Center

Westling Allodi, Mara

2007-01-01

The Goals, Attitudes and Values in School (GAVIS) questionnaire was developed on the basis of theoretical frameworks concerning learning environments, universal human values and studies of students' experience of learning environments. The theory hypothesises that learning environments can be described and structured in a circumplex model using…

Economic communication model set

NASA Astrophysics Data System (ADS)

Zvereva, Olga M.; Berg, Dmitry B.

2017-06-01

This paper details findings from the research work targeted at economic communications investigation with agent-based models usage. The agent-based model set was engineered to simulate economic communications. Money in the form of internal and external currencies was introduced into the models to support exchanges in communications. Every model, being based on the general concept, has its own peculiarities in algorithm and input data set since it was engineered to solve the specific problem. Several and different origin data sets were used in experiments: theoretic sets were estimated on the basis of static Leontief's equilibrium equation and the real set was constructed on the basis of statistical data. While simulation experiments, communication process was observed in dynamics, and system macroparameters were estimated. This research approved that combination of an agent-based and mathematical model can cause a synergetic effect.

Optimized Radiator Geometries for Hot Lunar Thermal Environments

NASA Technical Reports Server (NTRS)

Ochoa, Dustin

2013-01-01

The optimum radiator configuration in hot lunar thermal environments is one in which the radiator is parallel to the ground and has no view to the hot lunar surface. However, typical spacecraft configurations have limited real estate available for top-mounted radiators, resulting in a desire to use the spacecraft's vertically oriented sides. Vertically oriented, flat panel radiators will have a large view factor to the lunar surface, and thus will be subjected to significant incident lunar infrared heat. Consequently, radiator fluid temperatures will need to exceed approximately 325 K (assuming standard spacecraft radiator optical properties) in order to provide positive heat rejection at lunar noon. Such temperatures are too high for crewed spacecraft applications in which a heat pump is to be avoided. A recent study of vertically oriented radiator configurations subjected to lunar noon thermal environments led to the discovery of a novel radiator concept that yielded positive heat rejection at lower fluid temperatures. This radiator configuration, called the Intense Thermal Infrared Reflector (ITIR), has exhibited superior performance to all previously analyzed concepts in terms of heat rejection in the lunar noon thermal environment. A key benefit of ITIR is the absence of louvers or other moving parts and its simple geometry (no parabolic shapes). ITIR consists of a specularly reflective shielding surface and a diffuse radiating surface joined to form a horizontally oriented V-shape (shielding surface on top). The point of intersection of these surfaces is defined by two angles, those which define the tilt of each surface with respect to the local horizontal. The optimum set of these angles is determined on a case-by-case basis. The idea assumes minimal conductive heat transfer between shielding and radiating surfaces, and a practical design would likely stack sets of these surfaces on top of one another to reduce radiator thickness.

Nursing students' perceptions of their clinical learning environment in placements outside traditional hospital settings.

PubMed

Bjørk, Ida T; Berntsen, Karin; Brynildsen, Grethe; Hestetun, Margrete

2014-10-01

To explore students' opinions of the learning environment during clinical placement in settings outside traditional hospital settings. Clinical placement experiences may influence positively on nursing students attitudes towards the clinical setting in question. Most studies exploring the quality of clinical placements have targeted students' experience in hospital settings. The number of studies exploring students' experiences of the learning environment in healthcare settings outside of the hospital venue does not match the growing importance of such settings in the delivery of health care, nor the growing number of nurses needed in these venues. A survey design was used. The Clinical Learning Environment Inventory was administered to two cohorts of undergraduate nursing students (n = 184) after clinical placement in mental health care, home care and nursing home care. Nursing students' overall contentment with the learning environment was quite similar across all three placement areas. Students in mental health care had significantly higher scores on the subscale individualisation, and older students had significantly higher scores on the total scale. Compared with other studies where the Clinical Learning Environment Inventory has been used, the students' total scores in this study are similar or higher than scores in studies including students from hospital settings. Results from this study negate the negative views on clinical placements outside the hospital setting, especially those related to placements in nursing homes and mental healthcare settings. Students' experience of the learning environment during placements in mental health care, home care and nursing homes indicates the relevance of clinical education in settings outside the hospital setting. © 2014 The Authors. Journal of Clinical Nursing published by John Wiley & Sons Ltd.

Nursing students' perceptions of their clinical learning environment in placements outside traditional hospital settings

PubMed Central

Bjørk, Ida T; Berntsen, Karin; Brynildsen, Grethe; Hestetun, Margrete

2014-01-01

Aims and objectives To explore students' opinions of the learning environment during clinical placement in settings outside traditional hospital settings. Background Clinical placement experiences may influence positively on nursing students attitudes towards the clinical setting in question. Most studies exploring the quality of clinical placements have targeted students' experience in hospital settings. The number of studies exploring students' experiences of the learning environment in healthcare settings outside of the hospital venue does not match the growing importance of such settings in the delivery of health care, nor the growing number of nurses needed in these venues. Design A survey design was used. Method The Clinical Learning Environment Inventory was administered to two cohorts of undergraduate nursing students (n = 184) after clinical placement in mental health care, home care and nursing home care. Results Nursing students' overall contentment with the learning environment was quite similar across all three placement areas. Students in mental health care had significantly higher scores on the subscale individualisation, and older students had significantly higher scores on the total scale. Compared with other studies where the Clinical Learning Environment Inventory has been used, the students' total scores in this study are similar or higher than scores in studies including students from hospital settings. Conclusion Results from this study negate the negative views on clinical placements outside the hospital setting, especially those related to placements in nursing homes and mental healthcare settings. Relevance to clinical practice Students' experience of the learning environment during placements in mental health care, home care and nursing homes indicates the relevance of clinical education in settings outside the hospital setting. PMID:24460862

Scanning tunneling microscopy image simulation of the rutile (110) TiO2 surface with hybrid functionals and the localized basis set approach

NASA Astrophysics Data System (ADS)

Di Valentin, Cristiana

2007-10-01

In this work we present a simplified procedure to use hybrid functionals and localized atomic basis sets to simulate scanning tunneling microscopy (STM) images of stoichiometric, reduced and hydroxylated rutile (110) TiO2 surface. For the two defective systems it is necessary to introduce some exact Hartree-Fock exchange in the exchange functional in order to correctly describe the details of the electronic structure. Results are compared to the standard density functional theory and planewave basis set approach. Both methods have advantages and drawbacks that are analyzed in detail. In particular, for the localized basis set approach, it is necessary to introduce a number of Gaussian function in the vacuum region above the surface in order to correctly describe the exponential decay of the integrated local density of states from the surface. In the planewave periodic approach, a thick vacuum region is required to achieve correct results. Simulated STM images are obtained for both the reduced and hydroxylated surface which nicely compare with experimental findings. A direct comparison of the two defects as displayed in the simulated STM images indicates that the OH groups should appear brighter than oxygen vacancies in perfect agreement with the experimental STM data.

Third-Order Incremental Dual-Basis Set Zero-Buffer Approach: An Accurate and Efficient Way To Obtain CCSD and CCSD(T) Energies.

PubMed

Zhang, Jun; Dolg, Michael

2013-07-09

An efficient way to obtain accurate CCSD and CCSD(T) energies for large systems, i.e., the third-order incremental dual-basis set zero-buffer approach (inc3-db-B0), has been developed and tested. This approach combines the powerful incremental scheme with the dual-basis set method, and along with the new proposed K-means clustering (KM) method and zero-buffer (B0) approximation, can obtain very accurate absolute and relative energies efficiently. We tested the approach for 10 systems of different chemical nature, i.e., intermolecular interactions including hydrogen bonding, dispersion interaction, and halogen bonding; an intramolecular rearrangement reaction; aliphatic and conjugated hydrocarbon chains; three compact covalent molecules; and a water cluster. The results show that the errors for relative energies are <1.94 kJ/mol (or 0.46 kcal/mol), for absolute energies of <0.0026 hartree. By parallelization, our approach can be applied to molecules of more than 30 atoms and more than 100 correlated electrons with high-quality basis set such as cc-pVDZ or cc-pVTZ, saving computational cost by a factor of more than 10-20, compared to traditional implementation. The physical reasons of the success of the inc3-db-B0 approach are also analyzed.

Trade study comparing specimen chamber servicing methods for the Space Station Centrifuge Facility

NASA Technical Reports Server (NTRS)

Calvisi, Michael L.; Sun, Sidney C.

1991-01-01

The Specimen Chamber Service Unit, a component of the Space Station Centrifuge Facility, must provide a clean enclosure on a continuing basis for the facility's plant, rodent and primate specimens. The specimen chambers can become soiled and can require periodic servicing to maintain a clean environment for the specimens. Two methods of servicing the specimen chambers are discussed: washing the chambers with an on-board washer, or disposing of the soiled chambers and replacing them with clean ones. Many of these issues are addressed by developing several servicing options, using either cleaning or replacement as the method of providing clean specimen chambers, and then evaluating each option according to a set of established quantitative and qualitative criteria. Disposing and replacing the Specimen Chambers is preferable to washing them.

The Art of Data Science

NASA Astrophysics Data System (ADS)

Graham, Matthew J.

To flourish in the new data-intensive environment of twenty-first century science, we need to evolve new skills. These can be expressed in terms of the systemized framework that formed the basis of mediaeval education—the trivium (logic, grammar and rhetoric) and quadrivium (arithmetic, geometry, music and astronomy). However, rather than focusing on number, data are the new keystone. We need to understand what rules they obey, how they are symbolized and communicated, and what their relationship is to physical space and time. In this paper, we will review this understanding in terms of the technologies and processes that data require. We contend that, at least, an appreciation of all these aspects is crucial to enabling us to extract scientific information and knowledge from the data sets that threaten to engulf and overwhelm us.

Is autism partly a consolidation disorder?

PubMed

Femia, Lisa A; Hasselmo, Michael E

2002-12-01

Computational modeling has been useful for understanding processes of encoding and consolidation in cortical structures. In particular, this work suggests a role of neuromodulators in setting dynamics for consolidation processes during different stages of waking and sleep. Because autistic individuals show symptoms of a cognitive nature coupled with a high prevalence of comorbid conditions such as epileptiform discharge during sleep and sleep disorders, it is possible that autism could involve a breakdown in consolidation processes, which are essential to build effective cognitive representations of the environment on the basis of individual experiences. In this article, theories of consolidation during different stages of waking and sleep and the role of different neuromodulators in these consolidation processes are reviewed in conjunction with different features of autism, which may be understood in the context of these theories.

Development of an autofluorescence spectral database for the identification and classification of microbial extremophiles

NASA Astrophysics Data System (ADS)

Davis, Justin; Howard, Hillari; Hoover, Richard B.; Sabanayagam, Chandran R.

2010-09-01

Extremophiles are microorganisms that have adapted to severe conditions that were once considered devoid of life. The extreme settings in which these organisms flourish on Earth resemble many extraterrestrial environments. Identification and classification of extremophiles in situ (without the requirement for excessive handling and processing) can provide a basis for designing remotely operated instruments for extraterrestrial life exploration. An important consideration when designing such experiments is to prevent contamination of the environments. We are developing a reference spectral database of autofluorescence from microbial extremophiles using long-UV excitation (408 nm). Aromatic compounds are essential components of living systems, and biological molecules such as aromatic amino acids, nucleotides, porphyrins and vitamins can also exhibit fluorescence under long-UV excitation conditions. Autofluorescence spectra were obtained from a light microscope that additionally allowed observations of microbial geometry and motility. It was observed that all extremophiles studied displayed an autofluorescence peak at around 470 nm, followed by a long decay that was species specific. The autofluorescence database can potentially be used as a reference to identify and classify past or present microbial life in our solar system.

Mattress cleanliness: the role of monitoring and maintenance.

PubMed

Aziz, Ann-Marie

A clean and tidy environment provides the right setting for good patient care. It is fundamental in preventing and/or controlling the spread of healthcare-associated infections (HCAI). Cleanliness is an essential component for the comfort and dignity of patients, particularly those for whom a hospital is home for any length of time. Patients spend a lot of their time in bed so it is important for them to be provided with well maintained and clean mattresses. Beds, and especially the mattresses, should be cleaned and inspected regularly so patients know they are being cared for in a clean and safe environment. To prolong the life of the mattress and reduce infection risks, inspections for damage and contamination must take place on a regular basis. Assessment criteria for the audit of a mattress can include a visual inspection, a cover permeability test and a foam support surface test. These assessments will ensure the mattress is compliant with current standards and identify whether or not they require condemning. Mattress care can be improved by adopting unified good practices that can be standardized and audited regularly.

Climate impact on spreading of airborne infectious diseases. Complex network based modeling of climate influences on influenza like illnesses

NASA Astrophysics Data System (ADS)

Brenner, Frank; Marwan, Norbert; Hoffmann, Peter

2017-06-01

In this study we combined a wide range of data sets to simulate the outbreak of an airborne infectious disease that is directly transmitted from human to human. The basis is a complex network whose structures are inspired by global air traffic data (from openflights.org) containing information about airports, airport locations, direct flight connections and airplane types. Disease spreading inside every node is realized with a Susceptible-Exposed-Infected-Recovered (SEIR) compartmental model. Disease transmission rates in our model are depending on the climate environment and therefore vary in time and from node to node. To implement the correlation between water vapor pressure and influenza transmission rate [J. Shaman, M. Kohn, Proc. Natl. Acad. Sci. 106, 3243 (2009)], we use global available climate reanalysis data (WATCH-Forcing-Data-ERA-Interim, WFDEI). During our sensitivity analysis we found that disease spreading dynamics are strongly depending on network properties, the climatic environment of the epidemic outbreak location, and the season during the year in which the outbreak is happening.

The use of interactive computer vision and robot hand controllers for enhancing manufacturing safety

NASA Technical Reports Server (NTRS)

Marzwell, Neville I.; Jacobus, Charles J.; Peurach, Thomas M.; Mitchell, Brian T.

1994-01-01

Current available robotic systems provide limited support for CAD-based model-driven visualization, sensing algorithm development and integration, and automated graphical planning systems. This paper describes ongoing work which provides the functionality necessary to apply advanced robotics to automated manufacturing and assembly operations. An interface has been built which incorporates 6-DOF tactile manipulation, displays for three dimensional graphical models, and automated tracking functions which depend on automated machine vision. A set of tools for single and multiple focal plane sensor image processing and understanding has been demonstrated which utilizes object recognition models. The resulting tool will enable sensing and planning from computationally simple graphical objects. A synergistic interplay between human and operator vision is created from programmable feedback received from the controller. This approach can be used as the basis for implementing enhanced safety in automated robotics manufacturing, assembly, repair and inspection tasks in both ground and space applications. Thus, an interactive capability has been developed to match the modeled environment to the real task environment for safe and predictable task execution.

The use of interactive computer vision and robot hand controllers for enhancing manufacturing safety

NASA Astrophysics Data System (ADS)

Marzwell, Neville I.; Jacobus, Charles J.; Peurach, Thomas M.; Mitchell, Brian T.

1994-02-01

Current available robotic systems provide limited support for CAD-based model-driven visualization, sensing algorithm development and integration, and automated graphical planning systems. This paper describes ongoing work which provides the functionality necessary to apply advanced robotics to automated manufacturing and assembly operations. An interface has been built which incorporates 6-DOF tactile manipulation, displays for three dimensional graphical models, and automated tracking functions which depend on automated machine vision. A set of tools for single and multiple focal plane sensor image processing and understanding has been demonstrated which utilizes object recognition models. The resulting tool will enable sensing and planning from computationally simple graphical objects. A synergistic interplay between human and operator vision is created from programmable feedback received from the controller. This approach can be used as the basis for implementing enhanced safety in automated robotics manufacturing, assembly, repair and inspection tasks in both ground and space applications. Thus, an interactive capability has been developed to match the modeled environment to the real task environment for safe and predictable task execution.

Exploration of Deinococcus-Thermus molecular diversity by novel group-specific PCR primers

PubMed Central

Theodorakopoulos, Nicolas; Bachar, Dipankar; Christen, Richard; Alain, Karine; Chapon, Virginie

2013-01-01

The deeply branching Deinococcus-Thermus lineage is recognized as one of the most extremophilic phylum of bacteria. In previous studies, the presence of Deinococcus-related bacteria in the hot arid Tunisian desert of Tataouine was demonstrated through combined molecular and culture-based approaches. Similarly, Thermus-related bacteria have been detected in Tunisian geothermal springs. The present work was conducted to explore the molecular diversity within the Deinococcus-Thermus phylum in these extreme environments. A set of specific primers was designed in silico on the basis of 16S rRNA gene sequences, validated for the specific detection of reference strains, and used for the polymerase chain reaction (PCR) amplification of metagenomic DNA retrieved from the Tataouine desert sand and Tunisian hot spring water samples. These analyses have revealed the presence of previously undescribed Deinococcus-Thermus bacterial sequences within these extreme environments. The primers designed in this study thus represent a powerful tool for the rapid detection of Deinococcus-Thermus in environmental samples and could also be applicable to clarify the biogeography of the Deinococcus-Thermus phylum. PMID:23996915

Development of an Autofluorescence Spectral Database for the Identification and Classification of Microbial Extremophiles

NASA Technical Reports Server (NTRS)

Sabanayagam, Chandran; Howard, Hillari; Hoover, Richard B.

2010-01-01

Extremophiles are microorganisms that have adapted to severe conditions that were once considered devoid of life. The extreme settings in which these organisms flourish on earth resemble many extraterrestrial environments. Identification and classification of extremophiles in situ (without the requirement for excessive handling and processing) can provide a basis for designing remotely operated instruments for extraterrestrial life exploration. An important consideration when designing such experiments is to prevent contamination of the environments. We are developing a reference spectral database of autofluorescence from microbial extremophiles using long-UV excitation (405 nm). Aromatic compounds are essential components of living systems, and biological molecules such as aromatic amino acids, nucleotides, porphyrins and vitamins can also exhibit fluorescence under long-UV excitation conditions. Autofluorescence spectra were obtained from a confocal microscope that additionally allowed observations of microbial geometry and motility. It was observed that all extremophiles studied displayed an autofluorescence peak at around 470 nm, followed by a long decay that was species specific. The autofluorescence database can potentially be used as a reference to identify and classify past or present microbial life in our solar system.

A shared-world conceptual model for integrating space station life sciences telescience operations

NASA Technical Reports Server (NTRS)

Johnson, Vicki; Bosley, John

1988-01-01

Mental models of the Space Station and its ancillary facilities will be employed by users of the Space Station as they draw upon past experiences, perform tasks, and collectively plan for future activities. The operational environment of the Space Station will incorporate telescience, a new set of operational modes. To investigate properties of the operational environment, distributed users, and the mental models they employ to manipulate resources while conducting telescience, an integrating shared-world conceptual model of Space Station telescience is proposed. The model comprises distributed users and resources (active elements); agents who mediate interactions among these elements on the basis of intelligent processing of shared information; and telescience protocols which structure the interactions of agents as they engage in cooperative, responsive interactions on behalf of users and resources distributed in space and time. Examples from the life sciences are used to instantiate and refine the model's principles. Implications for transaction management and autonomy are discussed. Experiments employing the model are described which the authors intend to conduct using the Space Station Life Sciences Telescience Testbed currently under development at Ames Research Center.

Machine learning for a Toolkit for Image Mining

NASA Technical Reports Server (NTRS)

Delanoy, Richard L.

1995-01-01

A prototype user environment is described that enables a user with very limited computer skills to collaborate with a computer algorithm to develop search tools (agents) that can be used for image analysis, creating metadata for tagging images, searching for images in an image database on the basis of image content, or as a component of computer vision algorithms. Agents are learned in an ongoing, two-way dialogue between the user and the algorithm. The user points to mistakes made in classification. The algorithm, in response, attempts to discover which image attributes are discriminating between objects of interest and clutter. It then builds a candidate agent and applies it to an input image, producing an 'interest' image highlighting features that are consistent with the set of objects and clutter indicated by the user. The dialogue repeats until the user is satisfied. The prototype environment, called the Toolkit for Image Mining (TIM) is currently capable of learning spectral and textural patterns. Learning exhibits rapid convergence to reasonable levels of performance and, when thoroughly trained, Fo appears to be competitive in discrimination accuracy with other classification techniques.

INCREASE: Innovation and Networking for the integration of Coastal Radars into European mArine SErvices

NASA Astrophysics Data System (ADS)

Mader, Julien; Rubio, Anna; Asensio Igoa, Jose Luis; Corgnati, Lorenzo; Mantovani, Carlo; Griffa, Annalisa; Gorringe, Patrick; Alba, Marco; Novellino, Antonio

2017-04-01

High Frequency radar (HFR) is a land-based remote sensing instrument offering a unique insight to coastal ocean variability, by providing synoptic, high frequency and high resolution data at the ocean atmosphere interface. HFRs have become invaluable tools in the field of operational oceanography for measuring surface currents, waves and winds, with direct applications in different sectors and an unprecedented potential for the integrated management of the coastal zone. To further the use of HFRs into the Copernicus Marine environment monitoring service, CMEMS, is becoming crucial to ensure the improved management of several related key issues such as Marine Safety, Marine Resources, Coastal & Marine Environment, Weather, Climate & Seasonal Forecast. In this context, INCREASE (Innovation and Networking for the integration of Coastal Radars into European mArine SErvices) project aims to set the necessary developments towards the integration of the existing European HFR operational systems into the CMEMS, following five main objectives: (i) Define and implement a common data and metadata model for HFR real-time data; (ii) Provide HFR quality controlled real-time surface currents and key derived products; (iii) Set the basis for the management of historical data and methodologies for advanced delayed mode quality-control techniques; (iv) Advance the use of HFR data for improving CMEMS numerical modelling systems; and (v) Enable an HFR European operational node to ensure the link with operational CMEMS. In cooperation with other ongoing initiatives (like the EuroGOOS HFR Task Team and the European project JERICO_NEXT), INCREASE has already set up the data management infrastructure to manage and make discoverable and accessible near real time data from 30 systems in Europe. This paper presents the achieved results and available products and features.

Considerations and recommendations for conducting qualitative research interviews with palliative and end-of-life care patients in the home setting: a consensus paper.

PubMed

Sivell, Stephanie; Prout, Hayley; Hopewell-Kelly, Noreen; Baillie, Jessica; Byrne, Anthony; Edwards, Michelle; Harrop, Emily; Noble, Simon; Sampson, Catherine; Nelson, Annmarie

2015-12-08

To present and discuss the views of researchers at an academic palliative care research centre on research encounters with terminally ill patients in the home setting and to generate a list of recommendations for qualitative researchers working in palliative and end-of-life care. Eight researchers took part in a consensus meeting to discuss their experiences of undertaking qualitative interviews. The researchers were of varying backgrounds and all reported having experience in interviewing terminally ill patients, and all but one had experience of interviewing patients in their home environment. The main areas discussed by researchers included: whether participation in end-of-life research unintentionally becomes a therapeutic experience or an ethical concern; power relationships between terminally ill patients and researchers; researcher reflexivity and reciprocity; researchers' training needs. Qualitative methods can complement the home environment; however, it can raise ethical and practical challenges, which can be more acute in the case of research undertaken with palliative and patients at the end-of-life. The ethical and practical challenges researchers face in this context has the potential to place both participant and researcher at risk for their physical and psychological well-being. We present a set of recommendations for researchers to consider prior to embarking on qualitative research in this context and advocate researchers in this field carefully consider the issues presented on a study-by-study basis. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://www.bmj.com/company/products-services/rights-and-licensing/

Optimization of auxiliary basis sets for the LEDO expansion and a projection technique for LEDO-DFT.

PubMed

Götz, Andreas W; Kollmar, Christian; Hess, Bernd A

2005-09-01

We present a systematic procedure for the optimization of the expansion basis for the limited expansion of diatomic overlap density functional theory (LEDO-DFT) and report on optimized auxiliary orbitals for the Ahlrichs split valence plus polarization basis set (SVP) for the elements H, Li--F, and Na--Cl. A new method to deal with near-linear dependences in the LEDO expansion basis is introduced, which greatly reduces the computational effort of LEDO-DFT calculations. Numerical results for a test set of small molecules demonstrate the accuracy of electronic energies, structural parameters, dipole moments, and harmonic frequencies. For larger molecular systems the numerical errors introduced by the LEDO approximation can lead to an uncontrollable behavior of the self-consistent field (SCF) process. A projection technique suggested by Löwdin is presented in the framework of LEDO-DFT, which guarantees for SCF convergence. Numerical results on some critical test molecules suggest the general applicability of the auxiliary orbitals presented in combination with this projection technique. Timing results indicate that LEDO-DFT is competitive with conventional density fitting methods. (c) 2005 Wiley Periodicals, Inc.

40 CFR 5.300 - Admission.

Code of Federal Regulations, 2010 CFR

2010-07-01

... Protection of Environment ENVIRONMENTAL PROTECTION AGENCY GENERAL NONDISCRIMINATION ON THE BASIS OF SEX IN EDUCATION PROGRAMS OR ACTIVITIES RECEIVING FEDERAL FINANCIAL ASSISTANCE Discrimination on the Basis of Sex... of sex, be denied admission, or be subjected to discrimination in admission, by any recipient to...

40 CFR 35.162 - Basis for allotment.

Code of Federal Regulations, 2014 CFR

2014-07-01

....162 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY GRANTS AND OTHER FEDERAL ASSISTANCE STATE AND LOCAL ASSISTANCE Environmental Program Grants Water Pollution Control (section 106) § 35.162 Basis for allotment. (a) Allotments. Each fiscal year funds appropriated for Water Pollution Control...

40 CFR 35.162 - Basis for allotment.

Code of Federal Regulations, 2013 CFR

2013-07-01

....162 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY GRANTS AND OTHER FEDERAL ASSISTANCE STATE AND LOCAL ASSISTANCE Environmental Program Grants Water Pollution Control (section 106) § 35.162 Basis for allotment. (a) Allotments. Each fiscal year funds appropriated for Water Pollution Control...

The effects of gender on circadian rhythm of human physiological indexes in high temperature environment

NASA Astrophysics Data System (ADS)

Zheng, G. Z.; Li, K.; Bu, W. T.; Lu, Y. Z.; Wang, Y. J.

2018-03-01

In the context of frequent high temperature weather in recent years, peoples’ physical health is seriously threatened by the indoor high temperature. The physiological activities of human body show a certain changes of circadian rhythm. In this paper, the circadian rhythms of the physiological indexes in indoor high temperature environment were quantified and compared between the male subjects and female subjects. Ten subjects (five males and five females) were selected. The temperature conditions were set at 28°C, 32°C, 36°C and 38°C, respectively. The blood pressure, heart rate, rectal temperature, eardrum temperature, forehead temperature and mean skin temperature were measured for 24 hours continuously. The medians, amplitudes and acrophases of the circadian rhythms were obtained by the cosinor analysis method. Then the effects of gender on the circadian rhythm of the human body in high temperature environment were analyzed. The results indicate that, compared with the female subjects, the male medians of the systolic pressure and diastolic pressure were higher, and the male medians of heart rate and rectal temperature were lower, however, no significant differences were found between eardrum temperature, forehead temperature and mean skin temperature. This study can provide scientific basis for the health protection of the indoor relevant personnel.

The influence of urban/rural residency on depressive symptoms is moderated by the serotonin receptor 2A gene.

PubMed

Jokela, Markus; Lehtimäki, Terho; Keltikangas-Järvinen, Liisa

2007-10-05

Gene-environment interactions are thought to be involved in the development of depression. Here we examined the interaction effect between urban/rural residency and the serotonin receptor 2A (HTR2A) gene on subclinical depressive symptoms. The participants were 1,224 Finnish men and women being followed in the on-going population-based study of "Cardiovascular Risk in Young Finns". Urban/rural residency was determined on the basis of a (1) subjective report and (2) the population density of the residential area. Depressive symptoms were measured in two test settings four years apart. There was a significant gene-environment interaction, such that the urban residency was associated with low depressive symptoms in individuals carrying the T/T or T/C genotype of the T102C polymorphism, but not in those carrying the C/C genotype. The T allele was associated with high depressive symptoms in remote rural areas, but with low depressive symptoms in urban or suburban areas. The gene-environment interaction was not accounted by level of education, social support, unemployment, or partnership status. The HTR2A gene may be involved in the development of depression by influencing how individuals respond to environmental conditions. (c) 2007 Wiley-Liss, Inc.

Quantum-Chemical Study of the Adsorption of DMMP and Sarin on gamma-Al2O3

DTIC Science & Technology

2007-02-01

In this and in the following section, ∆Eads is not corrected for zero-point vibrational energy ( ZPE ); however, a counterpoise correction for basis set...Ångstroms and the bond angle is in degrees. Values in parentheses are BSSE-corrected (∆Eads C ) results. ∆Eads has not been corrected for ZPE . b 6-31G...sets. The ∆ Eads C values are given in parentheses. No ZPE corrections have been applied. e The basis sets used were 6-311G(df) for Sarin and for the Al

42 CFR § 512.1 - Basis and scope.

Code of Federal Regulations, 2010 CFR

2017-10-01

...) HEALTH CARE INFRASTRUCTURE AND MODEL PROGRAMS EPISODE PAYMENT MODEL General Provisions § 512.1 Basis and scope. (a) Basis. This part implements the test of episode payment models under section 1115A of the Act... sets forth the following: (1) The participants in each episode payment model. (2) The episodes being...

Stress, overeating, and obesity: Insights from human studies and preclinical models.

PubMed

Razzoli, Maria; Pearson, Carolyn; Crow, Scott; Bartolomucci, Alessandro

2017-05-01

Eating disorders and obesity have become predominant in human society. Their association to modern lifestyle, encompassing calorie-rich diets, psychological stress, and comorbidity with major diseases are well documented. Unfortunately the biological basis remains elusive and the pharmacological treatment inadequate, in part due to the limited availability of valid animal models. Human research on binge eating disorder (BED) proves a strong link between stress exposure and bingeing: state-levels of stress and negative affect are linked to binge eating in individuals with BED both in laboratory settings and the natural environment. Similarly, classical animal models of BED reveal an association between acute exposure to stressors and binging but they are often associated with unchanged or decreased body weight, thus reflecting a negative energy balance, which is uncommon in humans where most commonly BED is associated with excessive or unstable body weight gain. Recent mouse models of subordination stress induce spontaneous binging and hyperphagia, altogether more closely mimicking the behavioral and metabolic features of human BED. Therefore the translational relevance of subordination stress models could facilitate the identification of the neurobiological basis of BED and obesity-associated disease and inform on the development of innovative therapies. Copyright © 2017 Elsevier Ltd. All rights reserved.

Empirical grounding of the nature of scientific inquiry: A study of developing researchers

NASA Astrophysics Data System (ADS)

Stucky, Amy Preece

This work uses grounded theory methodology for developing theory about the nature of authentic scientific inquiry that occurs on a day-to-day basis in an academic research laboratory. Symbolic interaction and situated learning provide a theoretical framework. Data were collected from field notes, over 100 hours of videotape of researchers working in a chemical research laboratory, and interviews with participants. The phenomena of a research laboratory suggest that authentic daily work stretches scientists in three learning modalities: cognitive, affective and motivational beliefs and goals, which influence action to promote learning. A laboratory's line of research is divided into individual, thematic projects. Researchers are enabled in a specialized laboratory environment with sets of unique artifacts, substances, people and theoretical concepts to facilitate production of significant research goals. The work itself consists of chemical and mechanical processes facilitated by human actions, appropriate mental states, and theoretical explanations. The cognitive, affective (emotional), and conative (motivational) stretching then leads to explicit learning as well as implicit learning in the gain of experience and tacit knowledge. Implications of these findings about the nature of authentic scientific research on a day-to-day basis are applied to inquiry in science education in undergraduate and graduate education.

Modulation of isochronous movements in a flexible environment: links between motion and auditory experience.

PubMed

Bravi, Riccardo; Del Tongo, Claudia; Cohen, Erez James; Dalle Mura, Gabriele; Tognetti, Alessandro; Minciacchi, Diego

2014-06-01

The ability to perform isochronous movements while listening to a rhythmic auditory stimulus requires a flexible process that integrates timing information with movement. Here, we explored how non-temporal and temporal characteristics of an auditory stimulus (presence, interval occupancy, and tempo) affect motor performance. These characteristics were chosen on the basis of their ability to modulate the precision and accuracy of synchronized movements. Subjects have participated in sessions in which they performed sets of repeated isochronous wrist's flexion-extensions under various conditions. The conditions were chosen on the basis of the defined characteristics. Kinematic parameters were evaluated during each session, and temporal parameters were analyzed. In order to study the effects of the auditory stimulus, we have minimized all other sensory information that could interfere with its perception or affect the performance of repeated isochronous movements. The present study shows that the distinct characteristics of an auditory stimulus significantly influence isochronous movements by altering their duration. Results provide evidence for an adaptable control of timing in the audio-motor coupling for isochronous movements. This flexibility would make plausible the use of different encoding strategies to adapt audio-motor coupling for specific tasks.

Quantitative Correlation of 7B04 Aluminum Alloys Pitting Corrosion Morphology Characteristics with Stress Concentration Factor

NASA Astrophysics Data System (ADS)

Liu, Zhiguo; Yan, Guangyao; Mu, Zhitao; Li, Xudong

2018-01-01

The accelerated pitting corrosion test of 7B04 aluminum alloy specimen was carried out according to the spectrum which simulated airport environment, and the corresponding pitting corrosion damage was obtained and was defined through three parameters A and B and C which respectively denoted the corrosion pit surface length and width and corrosion pit depth. The ratio between three parameters could determine the morphology characteristics of corrosion pits. On this basis the stress concentration factor of typical corrosion pit morphology under certain load conditions was quantitatively analyzed. The research shows that the corrosion pits gradually incline to be ellipse in surface and moderate in depth, and most value of B/A and C/A lies in 1 between 4 and few maximum exceeds 4; The stress concentration factor Kf of corrosion pits is obviously affected by the its morphology, the value of Kf increases with corrosion pits depth increasement under certain corrosion pits surface geometry. Also, the value of Kf decreases with surface width increasement under certain corrosion pits depth. The research conclusion can set theory basis for corrosion fatigue life analysis of aircraft aluminum alloy structure.

New model for distributed multimedia databases and its application to networking of museums

NASA Astrophysics Data System (ADS)

Kuroda, Kazuhide; Komatsu, Naohisa; Komiya, Kazumi; Ikeda, Hiroaki

1998-02-01

This paper proposes a new distributed multimedia data base system where the databases storing MPEG-2 videos and/or super high definition images are connected together through the B-ISDN's, and also refers to an example of the networking of museums on the basis of the proposed database system. The proposed database system introduces a new concept of the 'retrieval manager' which functions an intelligent controller so that the user can recognize a set of image databases as one logical database. A user terminal issues a request to retrieve contents to the retrieval manager which is located in the nearest place to the user terminal on the network. Then, the retrieved contents are directly sent through the B-ISDN's to the user terminal from the server which stores the designated contents. In this case, the designated logical data base dynamically generates the best combination of such a retrieving parameter as a data transfer path referring to directly or data on the basis of the environment of the system. The generated retrieving parameter is then executed to select the most suitable data transfer path on the network. Therefore, the best combination of these parameters fits to the distributed multimedia database system.

Geomorphological, pedological, and hydrological characteristics of karst lakes at Conversano (Apulia, southern Italy) as a basis for environmental protection

NASA Astrophysics Data System (ADS)

Lopez, N.; Spizzico, V.; Parise, M.

2009-07-01

The land around Conversano (Apulia, southern Italy) is part of the Murge karst, interesting limestones and dolomitic limestones of Upper Cretaceous age, in a flat environment with sub-horizontal setting. Dolines and karst depressions are the most typical landforms in the area. Filling of these landforms with eluvial deposits locally created the possibility of water stagnancy at the surface. The Conversano territory presents ten karst lakes that represented, until some decades ago, the only water resource available for the local people, who built the typical bell-shaped wells to collect water volumes satisfying local needs during the dry season. Currently, these lakes have no great importance as water supplies, but represent habitats of great naturalistic value that are still able to support the ecological functionality and the wet environments with self-vegetation. Hydrological and hydrogeological studies have been carried out with the aim to fully estimate the related environmental problems. For this purpose, the hydrogeologic data of historical time series have been collected and compared to those of the last 5 years; successively, according to the Thornthwaite method, a hydrological monthly balance has been evaluated to quantify the distribution of water volumes interacting annually between the surface water bodies and the underlying carbonate groundwater. This evaluation has highlighted the need to carefully consider all the parameters concurring to a right definition of water balance for a karst environment, where pedological features, climatic conditions and anthropogenic modifications to the environment represent the elements of a very delicate system. Particularly, on the basis of recent soil map and field surveys, a re-evaluation of the available water capacity, estimated in some 40 mm, has been carried out. The studies have highlighted the need to extend the environmental protection rules to larger areas around the lakes, e.g. at the catchment scale, with definition of buffer zones; in this manner, it will be possible to constantly monitor the protected land and the local anthropogenic activities, that represent real polluting sources for both the surface water resources and the underlying carbonate groundwaters.

Towards a Decision Support Tool for 3d Visualisation: Application to Selectivity Purpose of Single Object in a 3d City Scene

NASA Astrophysics Data System (ADS)

Neuville, R.; Pouliot, J.; Poux, F.; Hallot, P.; De Rudder, L.; Billen, R.

2017-10-01

This paper deals with the establishment of a comprehensive methodological framework that defines 3D visualisation rules and its application in a decision support tool. Whilst the use of 3D models grows in many application fields, their visualisation remains challenging from the point of view of mapping and rendering aspects to be applied to suitability support the decision making process. Indeed, there exists a great number of 3D visualisation techniques but as far as we know, a decision support tool that facilitates the production of an efficient 3D visualisation is still missing. This is why a comprehensive methodological framework is proposed in order to build decision tables for specific data, tasks and contexts. Based on the second-order logic formalism, we define a set of functions and propositions among and between two collections of entities: on one hand static retinal variables (hue, size, shape…) and 3D environment parameters (directional lighting, shadow, haze…) and on the other hand their effect(s) regarding specific visual tasks. It enables to define 3D visualisation rules according to four categories: consequence, compatibility, potential incompatibility and incompatibility. In this paper, the application of the methodological framework is demonstrated for an urban visualisation at high density considering a specific set of entities. On the basis of our analysis and the results of many studies conducted in the 3D semiotics, which refers to the study of symbols and how they relay information, the truth values of propositions are determined. 3D visualisation rules are then extracted for the considered context and set of entities and are presented into a decision table with a colour coding. Finally, the decision table is implemented into a plugin developed with three.js, a cross-browser JavaScript library. The plugin consists of a sidebar and warning windows that help the designer in the use of a set of static retinal variables and 3D environment parameters.

40 CFR 5.540 - Advertising.

Code of Federal Regulations, 2010 CFR

2010-07-01

... Protection of Environment ENVIRONMENTAL PROTECTION AGENCY GENERAL NONDISCRIMINATION ON THE BASIS OF SEX IN EDUCATION PROGRAMS OR ACTIVITIES RECEIVING FEDERAL FINANCIAL ASSISTANCE Discrimination on the Basis of Sex... discrimination based on sex unless sex is a bona fide occupational qualification for the particular job in...

40 CFR 5.500 - Employment.

Code of Federal Regulations, 2011 CFR

2011-07-01

... sex to care for children or dependents, or any other leave; (7) Fringe benefits available by virtue of... Protection of Environment ENVIRONMENTAL PROTECTION AGENCY GENERAL NONDISCRIMINATION ON THE BASIS OF SEX IN EDUCATION PROGRAMS OR ACTIVITIES RECEIVING FEDERAL FINANCIAL ASSISTANCE Discrimination on the Basis of Sex...

40 CFR 5.500 - Employment.

Code of Federal Regulations, 2013 CFR

2013-07-01

... sex to care for children or dependents, or any other leave; (7) Fringe benefits available by virtue of... Protection of Environment ENVIRONMENTAL PROTECTION AGENCY GENERAL NONDISCRIMINATION ON THE BASIS OF SEX IN EDUCATION PROGRAMS OR ACTIVITIES RECEIVING FEDERAL FINANCIAL ASSISTANCE Discrimination on the Basis of Sex...

40 CFR 5.500 - Employment.

Code of Federal Regulations, 2012 CFR

2012-07-01

... sex to care for children or dependents, or any other leave; (7) Fringe benefits available by virtue of... Protection of Environment ENVIRONMENTAL PROTECTION AGENCY GENERAL NONDISCRIMINATION ON THE BASIS OF SEX IN EDUCATION PROGRAMS OR ACTIVITIES RECEIVING FEDERAL FINANCIAL ASSISTANCE Discrimination on the Basis of Sex...

40 CFR 5.500 - Employment.

Code of Federal Regulations, 2014 CFR

2014-07-01

... sex to care for children or dependents, or any other leave; (7) Fringe benefits available by virtue of... Protection of Environment ENVIRONMENTAL PROTECTION AGENCY GENERAL NONDISCRIMINATION ON THE BASIS OF SEX IN EDUCATION PROGRAMS OR ACTIVITIES RECEIVING FEDERAL FINANCIAL ASSISTANCE Discrimination on the Basis of Sex...

40 CFR 227.17 - Basis for determination.

Code of Federal Regulations, 2012 CFR

2012-07-01

... 227.17 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) OCEAN DUMPING CRITERIA FOR THE EVALUATION OF PERMIT APPLICATIONS FOR OCEAN DUMPING OF MATERIALS Impact of the Proposed Dumping on Esthetic, Recreational and Economic Values § 227.17 Basis for determination. (a) The impact of...

High-level ab initio studies of the complex formed between CO and O2

NASA Astrophysics Data System (ADS)

Grein, Friedrich

2017-05-01

The explicitly correlated CCSD(T)-F12 method with VXZ-F12 basis sets was used to find the most stable structures of the van der Waals CO-O2 complexes. With geometry optimizations performed up to the quadruple-zeta level and basis set extrapolation, the calculated interaction energies for the triplet complexes are 123 cm-1 for the H complex in Cs symmetry (slipped near-parallel structure), 118 cm-1 for the X complex, also in Cs symmetry (perpendicular alignment) and 116 cm-1 for the CO-O2 T complex in C2v symmetry. The corresponding CCSD(T)-F12 results using the aug-cc-pVXZ basis sets are nearly the same. Similar calculations were performed for the CO-O2 singlet complexes, which are shown to have much higher stabilization energies, the highest being 206 cm-1 for the X complex.

General contraction of Gaussian basis sets. Part 2: Atomic natural orbitals and the calculation of atomic and molecular properties

NASA Technical Reports Server (NTRS)

Almloef, Jan; Taylor, Peter R.

1989-01-01

A recently proposed scheme for using natural orbitals from atomic configuration interaction (CI) wave functions as a basis set for linear combination of atomic orbitals (LCAO) calculations is extended for the calculation of molecular properties. For one-electron properties like multipole moments, which are determined largely by the outermost regions of the molecular wave function, it is necessary to increase the flexibility of the basis in these regions. This is most easily done by uncontracting the outmost Gaussian primitives, and/or by adding diffuse primitives. A similar approach can be employed for the calculation of polarizabilities. Properties which are not dominated by the long-range part of the wave function, such as spectroscopic constants or electric field gradients at the nucleus, can generally be treated satisfactorily with the original atomic natural orbital (ANO) sets.

Quantum-chemical investigation of the structures and electronic spectra of the nucleic acid bases at the coupled cluster CC2 level.

PubMed

Fleig, Timo; Knecht, Stefan; Hättig, Christof

2007-06-28

We study the ground-state structures and singlet- and triplet-excited states of the nucleic acid bases by applying the coupled cluster model CC2 in combination with a resolution-of-the-identity approximation for electron interaction integrals. Both basis set effects and the influence of dynamic electron correlation on the molecular structures are elucidated; the latter by comparing CC2 with Hartree-Fock and Møller-Plesset perturbation theory to second order. Furthermore, we investigate basis set and electron correlation effects on the vertical excitation energies and compare our highest-level results with experiment and other theoretical approaches. It is shown that small basis sets are insufficient for obtaining accurate results for excited states of these molecules and that the CC2 approach to dynamic electron correlation is a reliable and efficient tool for electronic structure calculations on medium-sized molecules.

Polyatomic molecular Dirac-Hartree-Fock calculations with Gaussian basis sets

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.; Faegri, Knut, Jr.; Taylor, Peter R.

1990-01-01

Numerical methods have been used successfully in atomic Dirac-Hartree-Fock (DHF) calculations for many years. Some DHF calculations using numerical methods have been done on diatomic molecules, but while these serve a useful purpose for calibration, the computational effort in extending this approach to polyatomic molecules is prohibitive. An alternative more in line with traditional quantum chemistry is to use an analytical basis set expansion of the wave function. This approach fell into disrepute in the early 1980's due to problems with variational collapse and intruder states, but has recently been put on firm theoretical foundations. In particular, the problems of variational collapse are well understood, and prescriptions for avoiding the most serious failures have been developed. Consequently, it is now possible to develop reliable molecular programs using basis set methods. This paper describes such a program and reports results of test calculations to demonstrate the convergence and stability of the method.

Reducing racial bias among health care providers: lessons from social-cognitive psychology.

PubMed

Burgess, Diana; van Ryn, Michelle; Dovidio, John; Saha, Somnath

2007-06-01

The paper sets forth a set of evidence-based recommendations for interventions to combat unintentional bias among health care providers, drawing upon theory and research in social cognitive psychology. Our primary aim is to provide a framework that outlines strategies and skills, which can be taught to medical trainees and practicing physicians, to prevent unconscious racial attitudes and stereotypes from negatively influencing the course and outcomes of clinical encounters. These strategies and skills are designed to: 1) enhance internal motivation to reduce bias, while avoiding external pressure; 2) increase understanding about the psychological basis of bias; 3) enhance providers' confidence in their ability to successfully interact with socially dissimilar patients; 4) enhance emotional regulation skills; and 5) improve the ability to build partnerships with patients. We emphasize the need for programs to provide a nonthreatening environment in which to practice new skills and the need to avoid making providers ashamed of having racial, ethnic, or cultural stereotypes. These recommendations are also intended to provide a springboard for research on interventions to reduce unintentional racial bias in health care.

Paleo­geographic implications of molluscan assemblages in the Upper Cretaceous (Campanian) Pigeon Point Formation, California

USGS Publications Warehouse

Elder, William P.; Saul, LouElla

1993-01-01

The Pigeon Point Formation crops out along the San Mateo County coastline in a northern and southern sequence of folded and faulted strata. Correlation of the two sequences remains somewhat equivocal, although on the basis of biostratigraphy and a reversed magnetic interval both appear to have been deposited during the early to middle Campanian. Sedimentary structures suggest that the northern sequence was deposited by turbidity currents in a continental rise setting, whereas the southern sequence primarily reflects deposition in shelf and slope environments . Right-lateral offset on the San Andreas and subsidiary faults to the east of the Pigeon Point Formation can account for 100's of km of northward transport since its deposition. However, Champion and others (1984) suggested 2500 km of northward transport from a tropical setting of about 21°N. Molluscan assemblages in the formation argue strongly for a less tropical site of deposition. Relative abundances of warm and temperate taxa and the presence or absence of key species are similar to those of the Santa Ana Mountains Cretaceous section, and are indicative of a war

[The BASYS observation system for the analysis of aggressive behavior in classroom-settings].

PubMed

Wettstein, Alexander

2012-01-01

Educational or therapeutic measures of aggressive student behavior are often based on the judgments of teachers. However, empirical studies show that the objectivity of these judgments is generally low. In order to assess aggressive behavior in classroom settings, we developed a context-sensitive observational system. The observation system exists in a version for teachers in action as well as a version for the uninvolved observer. The teacher version allows categorizing aggressive behavior while teaching. The aim is to differentiate the perception and the judgments of teachers, so that the judgments can serve as trustable diagnostic information. The version for an independent observer, in addition, contains categories to collect information about the context in which aggressions take place. The behavior observation system was tested in four field-studies in regular and special classes. The empirical results show that, after training, teachers were able to make objective observations, and that aggressive behavior depends to a large extent on situational factors. The system allows identification of problematic people-environment relationships and the derivation of intervention measures.

Learning tactile skills through curious exploration

PubMed Central

Pape, Leo; Oddo, Calogero M.; Controzzi, Marco; Cipriani, Christian; Förster, Alexander; Carrozza, Maria C.; Schmidhuber, Jürgen

2012-01-01

We present curiosity-driven, autonomous acquisition of tactile exploratory skills on a biomimetic robot finger equipped with an array of microelectromechanical touch sensors. Instead of building tailored algorithms for solving a specific tactile task, we employ a more general curiosity-driven reinforcement learning approach that autonomously learns a set of motor skills in absence of an explicit teacher signal. In this approach, the acquisition of skills is driven by the information content of the sensory input signals relative to a learner that aims at representing sensory inputs using fewer and fewer computational resources. We show that, from initially random exploration of its environment, the robotic system autonomously develops a small set of basic motor skills that lead to different kinds of tactile input. Next, the system learns how to exploit the learned motor skills to solve supervised texture classification tasks. Our approach demonstrates the feasibility of autonomous acquisition of tactile skills on physical robotic platforms through curiosity-driven reinforcement learning, overcomes typical difficulties of engineered solutions for active tactile exploration and underactuated control, and provides a basis for studying developmental learning through intrinsic motivation in robots. PMID:22837748

Reducing Racial Bias Among Health Care Providers: Lessons from Social-Cognitive Psychology

PubMed Central

van Ryn, Michelle; Dovidio, John; Saha, Somnath

2007-01-01

The paper sets forth a set of evidence-based recommendations for interventions to combat unintentional bias among health care providers, drawing upon theory and research in social cognitive psychology. Our primary aim is to provide a framework that outlines strategies and skills, which can be taught to medical trainees and practicing physicians, to prevent unconscious racial attitudes and stereotypes from negatively influencing the course and outcomes of clinical encounters. These strategies and skills are designed to: l) enhance internal motivation to reduce bias, while avoiding external pressure; 2) increase understanding about the psychological basis of bias; 3) enhance providers’ confidence in their ability to successfully interact with socially dissimilar patients; 4) enhance emotional regulation skills; and 5) improve the ability to build partnerships with patients. We emphasize the need for programs to provide a nonthreatening environment in which to practice new skills and the need to avoid making providers ashamed of having racial, ethnic, or cultural stereotypes. These recommendations are also intended to provide a springboard for research on interventions to reduce unintentional racial bias in health care. PMID:17503111

A numerical fragment basis approach to SCF calculations.

NASA Astrophysics Data System (ADS)

Hinde, Robert J.

1997-11-01

The counterpoise method is often used to correct for basis set superposition error in calculations of the electronic structure of bimolecular systems. One drawback of this approach is the need to specify a ``reference state'' for the system; for reactive systems, the choice of an unambiguous reference state may be difficult. An example is the reaction F^- + HCl arrow HF + Cl^-. Two obvious reference states for this reaction are F^- + HCl and HF + Cl^-; however, different counterpoise-corrected interaction energies are obtained using these two reference states. We outline a method for performing SCF calculations which employs numerical basis functions; this method attempts to eliminate basis set superposition errors in an a priori fashion. We test the proposed method on two one-dimensional, three-center systems and discuss the possibility of extending our approach to include electron correlation effects.

Is HO3 minimum cis or trans? An analytic full-dimensional ab initio isomerization path.

PubMed

Varandas, A J C

2011-05-28

The minimum energy path for isomerization of HO(3) has been explored in detail using accurate high-level ab initio methods and techniques for extrapolation to the complete basis set limit. In agreement with other reports, the best estimates from both valence-only and all-electron single-reference methods here utilized predict the minimum of the cis-HO(3) isomer to be deeper than the trans-HO(3) one. They also show that the energy varies by less than 1 kcal mol(-1) or so over the full isomerization path. A similar result is found from valence-only multireference configuration interaction calculations with the size-extensive Davidson correction and a correlation consistent triple-zeta basis, which predict the energy difference between the two isomers to be of only Δ = -0.1 kcal mol(-1). However, single-point multireference calculations carried out at the optimum triple-zeta geometry with basis sets of the correlation consistent family but cardinal numbers up to X = 6 lead upon a dual-level extrapolation to the complete basis set limit of Δ = (0.12 ± 0.05) kcal mol(-1). In turn, extrapolations with the all-electron single-reference coupled-cluster method including the perturbative triples correction yield values of Δ = -0.19 and -0.03 kcal mol(-1) when done from triple-quadruple and quadruple-quintuple zeta pairs with two basis sets of increasing quality, namely cc-cpVXZ and aug-cc-pVXZ. Yet, if added a value of 0.25 kcal mol(-1) that accounts for the effect of triple and perturbative quadruple excitations with the VTZ basis set, one obtains a coupled cluster estimate of Δ = (0.14 ± 0.08) kcal mol(-1). It is then shown for the first time from systematic ab initio calculations that the trans-HO(3) isomer is more stable than the cis one, in agreement with the available experimental evidence. Inclusion of the best reported zero-point energy difference (0.382 kcal mol(-1)) from multireference configuration interaction calculations enhances further the relative stability to ΔE(ZPE) = (0.51 ± 0.08) kcal mol(-1). A scheme is also suggested to model the full-dimensional isomerization potential-energy surface using a quadratic expansion that is parametrically represented by a Fourier analysis in the torsion angle. The method illustrated at the raw and complete basis-set limit coupled-cluster levels can provide a valuable tool for a future analysis of the available (incomplete thus far) experimental rovibrational data. This journal is © the Owner Societies 2011

Essential Medications for Patients With Suspected or Confirmed Ebola Virus Disease in Resource-Limited Environments.

PubMed

Pierce, William F; Ready, Selena D; Chapman, John Tyson; Kulick, Corrinne; Shields, Anastasia; Wang, Jialynn; Andrews, Kimberly; Childs, Richard W; Bell, Carlos; Kosyak, Alexandr; Pham, Jade

2017-09-01

In 2014, the U.S. Public Health Service (USPHS) Commissioned Corps deployed to Monrovia, Liberia, to operate a 25-bed Ebola treatment unit (ETU) constructed by the U.S. Military. The ETU was named the Monrovia Medical Unit (MMU) and was constructed from an U.S. Air Force Expeditionary Medical Support (EMEDS) unit with modifications on the basis of consultation from Médecins Sans Frontières, the World Health Organization, and expert panels from the U.S. Department of Defense and Department of Health and Human Services. From November 12, 2014, to April 30, 2015, 42 patients (18 confirmed Ebola virus disease [EVD] and 24 suspected EVD) from nine countries were treated by USPHS providers at the MMU. The medications used in the MMU were primarily procured from the EMEDS 25-bed pharmacy cache. However, specific formulary additions were made for treatment of EVD. Using the MMU pharmacy dispensing data, we compared and contrasted the medications used in the MMU with recommendations in published EVD treatment guidelines for austere settings. After comparing and contrasting the MMU pharmacy dispensing data with publications with EVD medication recommendations applicable to resource-limited settings, 101 medications were included in the USPHS Essential Medications for the Management of EVD List (EML) for an austere, isolated clinical environment. Because Ebola outbreaks often occur in remote areas, proactive planning, improved preparedness, and optimal patient care for EVD are needed, especially in the context of austere environments with a scarcity of resources. We developed the EML to assist in the planning for future Ebola outbreaks in a remote clinical environment and to provide a list of medications that have been used in an ETU. The EML is a comprehensive medication list that builds on the existing publications with EVD treatment recommendations applicable to supply-constrained clinical environments. As well, it is a resource for the provision of medications when evaluating donations, procurement, and may help inform estimates for product inventory requirements for an ETU. We hope the EML will improve readiness and enhance the capabilities of local and regional international responders. Reprint & Copyright © 2017 Association of Military Surgeons of the U.S.

Bikeability and methodological issues using the active commuting route environment scale (ACRES) in a metropolitan setting.

PubMed

Wahlgren, Lina; Schantz, Peter

2011-01-17

Route environments can positively influence people's active commuting and thereby contribute to public health. The Active Commuting Route Environment Scale (ACRES) was developed to study active commuters' perceptions of their route environments. However, bicycle commuters represent a small portion of the population in many cities and thus are difficult to study using population-based material. Therefore, the aim of this study is to expand the state of knowledge concerning the criterion-related validity of the ACRES and the representativity using an advertisement-recruited sample. Furthermore, by comparing commuting route environment profiles of inner urban and suburban areas, we provide a novel basis for understanding the relationship between environment and bikeability. Bicycle commuters from Greater Stockholm, Sweden, advertisement- (n = 1379) and street-recruited (n = 93), responded to the ACRES. Traffic planning and environmental experts from the Municipality of Stockholm (n = 24) responded to a modified version of the ACRES. The criterion-related validity assessments were based on whether or not differences between the inner urban and the suburban route environments, as indicated by the experts and by four existing objective measurements, were reflected by differences in perceptions of these environments. Comparisons of ratings between advertisement- and street-recruited participants were used for the assessments of representativity. Finally, ratings of inner urban and suburban route environments were used to evaluate commuting route environment profiles. Differences in ratings of the inner urban and suburban route environments by the advertisement-recruited participants were in accord with the existing objective measurements and corresponded reasonably well with those of the experts. Overall, there was a reasonably good correspondence between the advertisement- and street-recruited participants' ratings. Distinct differences in commuting route environment profiles were noted between the inner urban and suburban areas. Suburban route environments were rated as safer and more stimulating for bicycle-commuting than the inner urban ones. In general, the findings applied to both men and women. The overall results show: considerable criterion-related validity of the ACRES; ratings of advertisement-recruited participants mirroring those of street-recruited participants; and a higher degree of bikeability in the suburban commuting route environments than in the inner urban ones.

48 CFR 19.502-2 - Total small business set-asides.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 48 Federal Acquisition Regulations System 1 2012-10-01 2012-10-01 false Total small business set... SOCIOECONOMIC PROGRAMS SMALL BUSINESS PROGRAMS Set-Asides for Small Business 19.502-2 Total small business set... contracting officer does not proceed with the small business set-aside and purchases on an unrestricted basis...

48 CFR 19.502-2 - Total small business set-asides.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 48 Federal Acquisition Regulations System 1 2011-10-01 2011-10-01 false Total small business set... SOCIOECONOMIC PROGRAMS SMALL BUSINESS PROGRAMS Set-Asides for Small Business 19.502-2 Total small business set... contracting officer does not proceed with the small business set-aside and purchases on an unrestricted basis...

48 CFR 19.502-2 - Total small business set-asides.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 48 Federal Acquisition Regulations System 1 2013-10-01 2013-10-01 false Total small business set... SOCIOECONOMIC PROGRAMS SMALL BUSINESS PROGRAMS Set-Asides for Small Business 19.502-2 Total small business set... contracting officer does not proceed with the small business set-aside and purchases on an unrestricted basis...

Calculation and use of an environment's characteristic software metric set

NASA Technical Reports Server (NTRS)

Basili, Victor R.; Selby, Richard W., Jr.

1985-01-01

Since both cost/quality and production environments differ, this study presents an approach for customizing a characteristic set of software metrics to an environment. The approach is applied in the Software Engineering Laboratory (SEL), a NASA Goddard production environment, to 49 candidate process and product metrics of 652 modules from six (51,000 to 112,000 lines) projects. For this particular environment, the method yielded the characteristic metric set (source lines, fault correction effort per executable statement, design effort, code effort, number of I/O parameters, number of versions). The uses examined for a characteristic metric set include forecasting the effort for development, modification, and fault correction of modules based on historical data.

Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. Part I. Application of the Huzinaga equation.

PubMed

Ferenczy, György G

2013-04-05

Mixed quantum mechanics/quantum mechanics (QM/QM) and quantum mechanics/molecular mechanics (QM/MM) methods make computations feasible for extended chemical systems by separating them into subsystems that are treated at different level of sophistication. In many applications, the subsystems are covalently bound and the use of frozen localized orbitals at the boundary is a possible way to separate the subsystems and to ensure a sensible description of the electronic structure near to the boundary. A complication in these methods is that orthogonality between optimized and frozen orbitals has to be warranted and this is usually achieved by an explicit orthogonalization of the basis set to the frozen orbitals. An alternative to this approach is proposed by calculating the wave-function from the Huzinaga equation that guaranties orthogonality to the frozen orbitals without basis set orthogonalization. The theoretical background and the practical aspects of the application of the Huzinaga equation in mixed methods are discussed. Forces have been derived to perform geometry optimization with wave-functions from the Huzinaga equation. Various properties have been calculated by applying the Huzinaga equation for the central QM subsystem, representing the environment by point charges and using frozen strictly localized orbitals to connect the subsystems. It is shown that a two to three bond separation of the chemical or physical event from the frozen bonds allows a very good reproduction (typically around 1 kcal/mol) of standard Hartree-Fock-Roothaan results. The proposed scheme provides an appropriate framework for mixed QM/QM and QM/MM methods. Copyright © 2012 Wiley Periodicals, Inc.

A trainable decisions-in decision-out (DEI-DEO) fusion system

NASA Astrophysics Data System (ADS)

Dasarathy, Belur V.

1998-03-01

Most of the decision fusion systems proposed hitherto in the literature for multiple data source (sensor) environments operate on the basis of pre-defined fusion logic, be they crisp (deterministic), probabilistic, or fuzzy in nature, with no specific learning phase. The fusion systems that are trainable, i.e., ones that have a learning phase, mostly operate in the features-in-decision-out mode, which essentially reduces the fusion process functionally to a pattern classification task in the joint feature space. In this study, a trainable decisions-in-decision-out fusion system is described which estimates a fuzzy membership distribution spread across the different decision choices based on the performance of the different decision processors (sensors) corresponding to each training sample (object) which is associated with a specific ground truth (true decision). Based on a multi-decision space histogram analysis of the performance of the different processors over the entire training data set, a look-up table associating each cell of the histogram with a specific true decision is generated which forms the basis for the operational phase. In the operational phase, for each set of decision inputs, a pointer to the look-up table learnt previously is generated from which a fused decision is derived. This methodology, although primarily designed for fusing crisp decisions from the multiple decision sources, can be adapted for fusion of fuzzy decisions as well if such are the inputs from these sources. Examples, which illustrate the benefits and limitations of the crisp and fuzzy versions of the trainable fusion systems, are also included.

Combined spectroscopic and quantum chemical studies of ezetimibe

NASA Astrophysics Data System (ADS)

Prajapati, Preeti; Pandey, Jaya; Shimpi, Manishkumar R.; Srivastava, Anubha; Tandon, Poonam; Velaga, Sitaram P.; Sinha, Kirti

2016-12-01

Ezetimibe (EZT) is a hypocholesterolemic agent used for the treatment of elevated blood cholesterol levels as it lowers the blood cholesterol by blocking the absorption of cholesterol in intestine. Study aims to combine experimental and computational methods to provide insights into the structural and vibrational spectroscopic properties of EZT which is important for explaining drug substance physical and biological properties. Computational study on molecular properties of ezetimibe is presented using density functional theory (DFT) with B3LYP functional and 6-311++G(d,p) basis set. A detailed vibrational assignment has been done for the observed IR and Raman spectra of EZT. In addition to the conformational study, hydrogen bonding and molecular docking studies have been also performed. For conformational studies, the double well potential energy curves have been plotted for the rotation around the six flexible bonds of the molecule. UV absorption spectrum was examined in methanol solvent and compared with calculated one in solvent environment (IEF-PCM) using TD-DFT/6-31G basis set. HOMO-LUMO energy gap of both the conformers have also been calculated in order to predict its chemical reactivity and stability. The stability of the molecule was also examined by means of natural bond analysis (NBO) analysis. To account for the chemical reactivity and site selectivity of the molecules, molecular electrostatic potential (MEPS) map has been plotted. The combination of experimental and calculated results provide an insight into the structural and vibrational spectroscopic properties of EZT. In order to give an insight for the biological activity of EZT, molecular docking of EZT with protein NPC1L1 has been done.

Influence of basis-set size on the X Σ 1 /2 +2 , A Π 1 /2 2 , A Π 3 /2 2 , and B Σ 1 /2 +2 potential-energy curves, A Π 3 /2 2 vibrational energies, and D1 and D2 line shapes of Rb+He

NASA Astrophysics Data System (ADS)

Blank, L. Aaron; Sharma, Amit R.; Weeks, David E.

2018-03-01

The X Σ 1 /2 +2 , A Π 1 /2 2 , A Π 3 /2 2 , and B2Σ1/2 + potential-energy curves for Rb+He are computed at the spin-orbit multireference configuration interaction level of theory using a hierarchy of Gaussian basis sets at the double-zeta (DZ), triple-zeta (TZ), and quadruple-zeta (QZ) levels of valence quality. Counterpoise and Davidson-Silver corrections are employed to remove basis-set superposition error and ameliorate size-consistency error. An extrapolation is performed to obtain a final set of potential-energy curves in the complete basis-set (CBS) limit. This yields four sets of systematically improved X Σ 1 /2 +2 , A Π 1 /2 2 , A Π 3 /2 2 , and B2Σ1/2 + potential-energy curves that are used to compute the A Π 3 /2 2 bound vibrational energies, the position of the D2 blue satellite peak, and the D1 and D2 pressure broadening and shifting coefficients, at the DZ, TZ, QZ, and CBS levels. Results are compared with previous calculations and experimental observation.

Can We Study Autonomous Driving Comfort in Moving-Base Driving Simulators? A Validation Study.

PubMed

Bellem, Hanna; Klüver, Malte; Schrauf, Michael; Schöner, Hans-Peter; Hecht, Heiko; Krems, Josef F

2017-05-01

To lay the basis of studying autonomous driving comfort using driving simulators, we assessed the behavioral validity of two moving-base simulator configurations by contrasting them with a test-track setting. With increasing level of automation, driving comfort becomes increasingly important. Simulators provide a safe environment to study perceived comfort in autonomous driving. To date, however, no studies were conducted in relation to comfort in autonomous driving to determine the extent to which results from simulator studies can be transferred to on-road driving conditions. Participants ( N = 72) experienced six differently parameterized lane-change and deceleration maneuvers and subsequently rated the comfort of each scenario. One group of participants experienced the maneuvers on a test-track setting, whereas two other groups experienced them in one of two moving-base simulator configurations. We could demonstrate relative and absolute validity for one of the two simulator configurations. Subsequent analyses revealed that the validity of the simulator highly depends on the parameterization of the motion system. Moving-base simulation can be a useful research tool to study driving comfort in autonomous vehicles. However, our results point at a preference for subunity scaling factors for both lateral and longitudinal motion cues, which might be explained by an underestimation of speed in virtual environments. In line with previous studies, we recommend lateral- and longitudinal-motion scaling factors of approximately 50% to 60% in order to obtain valid results for both active and passive driving tasks.

Predicting genotypes environmental range from genome-environment associations.

PubMed

Manel, Stéphanie; Andrello, Marco; Henry, Karine; Verdelet, Daphné; Darracq, Aude; Guerin, Pierre-Edouard; Desprez, Bruno; Devaux, Pierre

2018-05-17

Genome-environment association methods aim to detect genetic markers associated with environmental variables. The detected associations are usually analysed separately to identify the genomic regions involved in local adaptation. However, a recent study suggests that single-locus associations can be combined and used in a predictive way to estimate environmental variables for new individuals on the basis of their genotypes. Here, we introduce an original approach to predict the environmental range (values and upper and lower limits) of species genotypes from the genetic markers significantly associated with those environmental variables in an independent set of individuals. We illustrate this approach to predict aridity in a database constituted of 950 individuals of wild beets and 299 individuals of cultivated beets genotyped at 14,409 random Single Nucleotide Polymorphisms (SNPs). We detected 66 alleles associated with aridity and used them to calculate the fraction (I) of aridity-associated alleles in each individual. The fraction I correctly predicted the values of aridity in an independent validation set of wild individuals and was then used to predict aridity in the 299 cultivated individuals. Wild individuals had higher median values and a wider range of values of aridity than the cultivated individuals, suggesting that wild individuals have higher ability to resist to stress-aridity conditions and could be used to improve the resistance of cultivated varieties to aridity. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.

Plants for Human Life Support and Space Exploration

NASA Technical Reports Server (NTRS)

Wheeler, Raymond M.

2017-01-01

The concept of using plants and algae for human life support in space goes back to testing in the 1950s and 1960. The basis for this is harnessing photosynthesis to generate oxygen, remove and fix carbon dioxide, and produce food. For several decades, NASA conducted studies with crops in controlled environments to assess their requirements for optimum growth. This includes tests with wheat, soybeans, potatoes, lettuce, tomatoes, and other crops. In many ways, these studies have paralleled growing interests in controlled environment agriculture on Earth. For example, NASA operated perhaps the first working example of a vertical agriculture facility in the late 1980s. The facility used recirculating hydroponic systems to conserve water and nutrients, with multiple growing shelves and light banks. NASA also pioneered the use LED lighting for growing plants. Findings from these tests suggest that an area of 20-25 sq m of crops could provide all the O2 for one human, and about 40-50 sq m could provide all the O2 and food. But this is dependent on the amount of light provided. Most of these studies targeted surface settings like habitats on Mars or the Moon. Growing plants in weightless settings, like the International Space Station (ISS) requires different approaches to contain and deliver water to plants, but lettuce, mizuna, pea, and other crops have been grown in small chambers aboard the ISS to provide supplemental fresh food for the astronauts.

The genesis of neurosurgery and the evolution of the neurosurgical operative environment: part I-prehistory to 2003.

PubMed

Liu, Charles Y; Apuzzo, Michael L J

2003-01-01

Despite its singular importance, little attention has been given to the neurosurgical operative environment in the scientific and medical literature. This article focuses attention on the development of neurosurgery and the parallel emergence of its operative setting. The operative environment has, to a large extent, defined the "state of the art and science" of neurosurgery, which is now undergoing rapid reinvention. During the course of its initial invention, major milestones in the development of neurosurgery have included the definition of anatomy, consolidation of a scientific basis, and incorporation of the practicalities of anesthesia and antisepsis and later operative technical adjuvants for further refinement of action and minimalism. The progress, previously long and laborious in emergence, is currently undergoing rapid evolution. Throughout its evolution, the discipline has assimilated the most effective tools of modernity into the operative environment, leading eventually to the entity known as the operating room. In the decades leading to the present, progressive minimalization of manipulation and the emergence of more refined operative definition with increasing precision are evident, with concurrent miniaturization of attendant computerized support systems, sensors, robotic interfaces, and imaging devices. These developments over time have led to the invention of neurosurgery and the establishment of the current state-of-the-art neurosurgical operating room as we understand it, and indeed, to a broader definition of the entity itself. To remain current, each neurosurgeon should periodically reconsider his or her personal operative environment and its functional design with reference to modernity of practice as currently defined.

Field evaluations of marine oil spill bioremediation.

PubMed Central

Swannell, R P; Lee, K; McDonagh, M

1996-01-01

Bioremediation is defined as the act of adding or improving the availability of materials (e.g., nutrients, microorganisms, or oxygen) to contaminated environments to cause an acceleration of natural biodegradative processes. The results of field experiments and trials following actual spill incidents have been reviewed to evaluate the feasibility of this approach as a treatment for oil contamination in the marine environment. The ubiquity of oil-degrading microorganisms in the marine environment is well established, and research has demonstrated the capability of the indigenous microflora to degrade many components of petroleum shortly after exposure. Studies have identified numerous factors which affect the natural biodegradation rates of oil, such as the origin and concentration of oil, the availability of oil-degrading microorganisms, nutrient concentrations, oxygen levels, climatic conditions, and sediment characteristics. Bioremediation strategies based on the application of fertilizers have been shown to stimulate the biodegradation rates of oil in aerobic intertidal sediments such as sand and cobble. The ratio of oil loading to nitrogen concentration within the interstitial water has been identified to be the principal controlling factor influencing the success of this bioremediation strategy. However, the need for the seeding of natural environments with hydrocarbon-degrading bacteria has not been clearly demonstrated under natural environmental conditions. It is suggested that bioremediation should now take its place among the many techniques available for the treatment of oil spills, although there is still a clear need to set operational limits for its use. On the basis of the available evidence, we have proposed preliminary operational guidelines for bioremediation on shoreline environments. PMID:8801437

Early Childhood Environmental Education in Tropical and Coastal Areas: A Meta-Analysis

NASA Astrophysics Data System (ADS)

Sawitri, D. R.

2017-02-01

Early childhood years are the period of the greatest and most significant developments in ones’ life, and are generally regarded as the basis upon which the rest of their life is constructed. However, these early years are those that traditionally have received the least attention from environmental education. This paper was aimed to summarize several day-to-day activities that can be conducted to educate children in their early years about environment. Environmental education is an educational process that deals with the human interrelationships with the environment, and that uses an interdisciplinary problem solving approach with value clarification. Environmental education is aimed at producing a community that is knowledgeable about the biophysical environment and its associated problems, aware of how to solve these problems, and enthusiastic to work toward their solution. It highlights the progress of knowledge, understanding, attitudes, skills, and commitment for environmental problems and considerations. Further, environmental education can help children expand their ecological worldview, promote active care to the environment, and explain the relationship between modern life style and current environmental problems. Several types of environmental education have been identified from the literature, such as outdoor activities in natural outdoor setting, school gardening, play-based learning, and drawing activities. Each of these activities has its own characteristics and effects on children’s environmental-related attitudes and behaviors. Through these activities, the unique characteristics of tropical and coastal areas can potentially be used to facilitate children to learn about nature and environment. Recommendations for childhood education practitioners and future researchers are discussed.

Highly efficient implementation of pseudospectral time-dependent density-functional theory for the calculation of excitation energies of large molecules.

PubMed

Cao, Yixiang; Hughes, Thomas; Giesen, Dave; Halls, Mathew D; Goldberg, Alexander; Vadicherla, Tati Reddy; Sastry, Madhavi; Patel, Bhargav; Sherman, Woody; Weisman, Andrew L; Friesner, Richard A

2016-06-15

We have developed and implemented pseudospectral time-dependent density-functional theory (TDDFT) in the quantum mechanics package Jaguar to calculate restricted singlet and restricted triplet, as well as unrestricted excitation energies with either full linear response (FLR) or the Tamm-Dancoff approximation (TDA) with the pseudospectral length scales, pseudospectral atomic corrections, and pseudospectral multigrid strategy included in the implementations to improve the chemical accuracy and to speed the pseudospectral calculations. The calculations based on pseudospectral time-dependent density-functional theory with full linear response (PS-FLR-TDDFT) and within the Tamm-Dancoff approximation (PS-TDA-TDDFT) for G2 set molecules using B3LYP/6-31G*(*) show mean and maximum absolute deviations of 0.0015 eV and 0.0081 eV, 0.0007 eV and 0.0064 eV, 0.0004 eV and 0.0022 eV for restricted singlet excitation energies, restricted triplet excitation energies, and unrestricted excitation energies, respectively; compared with the results calculated from the conventional spectral method. The application of PS-FLR-TDDFT to OLED molecules and organic dyes, as well as the comparisons for results calculated from PS-FLR-TDDFT and best estimations demonstrate that the accuracy of both PS-FLR-TDDFT and PS-TDA-TDDFT. Calculations for a set of medium-sized molecules, including Cn fullerenes and nanotubes, using the B3LYP functional and 6-31G(**) basis set show PS-TDA-TDDFT provides 19- to 34-fold speedups for Cn fullerenes with 450-1470 basis functions, 11- to 32-fold speedups for nanotubes with 660-3180 basis functions, and 9- to 16-fold speedups for organic molecules with 540-1340 basis functions compared to fully analytic calculations without sacrificing chemical accuracy. The calculations on a set of larger molecules, including the antibiotic drug Ramoplanin, the 46-residue crambin protein, fullerenes up to C540 and nanotubes up to 14×(6,6), using the B3LYP functional and 6-31G(**) basis set with up to 8100 basis functions show that PS-FLR-TDDFT CPU time scales as N(2.05) with the number of basis functions. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

42 CFR 415.1 - Basis and scope.

Code of Federal Regulations, 2010 CFR

2010-10-01

... PROGRAM SERVICES FURNISHED BY PHYSICIANS IN PROVIDERS, SUPERVISING PHYSICIANS IN TEACHING SETTINGS, AND... beneficiaries in providers, physician services in teaching settings, and services of residents. ...

40 CFR 227.17 - Basis for determination.

Code of Federal Regulations, 2014 CFR

2014-07-01

... Section 227.17 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) OCEAN DUMPING CRITERIA FOR THE EVALUATION OF PERMIT APPLICATIONS FOR OCEAN DUMPING OF MATERIALS Impact of the Proposed Dumping on Esthetic, Recreational and Economic Values § 227.17 Basis for determination. (a) The impact of...

40 CFR 227.17 - Basis for determination.

Code of Federal Regulations, 2013 CFR

2013-07-01

... Section 227.17 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) OCEAN DUMPING CRITERIA FOR THE EVALUATION OF PERMIT APPLICATIONS FOR OCEAN DUMPING OF MATERIALS Impact of the Proposed Dumping on Esthetic, Recreational and Economic Values § 227.17 Basis for determination. (a) The impact of...

40 CFR 227.17 - Basis for determination.

Code of Federal Regulations, 2011 CFR

2011-07-01

... Section 227.17 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) OCEAN DUMPING CRITERIA FOR THE EVALUATION OF PERMIT APPLICATIONS FOR OCEAN DUMPING OF MATERIALS Impact of the Proposed Dumping on Esthetic, Recreational and Economic Values § 227.17 Basis for determination. (a) The impact of...

Basis for paraxial surface-plasmon-polariton packets

NASA Astrophysics Data System (ADS)

Martinez-Herrero, Rosario; Manjavacas, Alejandro

2016-12-01

We present a theoretical framework for the study of surface-plasmon polariton (SPP) packets propagating along a lossy metal-dielectric interface within the paraxial approximation. Using a rigorous formulation based on the plane-wave spectrum formalism, we introduce a set of modes that constitute a complete basis set for the solutions of Maxwell's equations for a metal-dielectric interface in the paraxial approximation. The use of this set of modes allows us to fully analyze the evolution of the transversal structure of SPP packets beyond the single plane-wave approximation. As a paradigmatic example, we analyze the case of a Gaussian SPP mode, for which, exploiting the analogy with paraxial optical beams, we introduce a set of parameters that characterize its propagation.

Application of the dual-kinetic-balance sets in the relativistic many-body problem of atomic structure

NASA Astrophysics Data System (ADS)

Beloy, Kyle; Derevianko, Andrei

2008-05-01

The dual-kinetic-balance (DKB) finite basis set method for solving the Dirac equation for hydrogen-like ions [V. M. Shabaev et al., Phys. Rev. Lett. 93, 130405 (2004)] is extended to problems with a non-local spherically-symmetric Dirac-Hartree-Fock potential. We implement the DKB method using B-spline basis sets and compare its performance with the widely- employed approach of Notre Dame (ND) group [W.R. Johnson, S.A. Blundell, J. Sapirstein, Phys. Rev. A 37, 307-15 (1988)]. We compare the performance of the ND and DKB methods by computing various properties of Cs atom: energies, hyperfine integrals, the parity-non-conserving amplitude of the 6s1/2-7s1/2 transition, and the second-order many-body correction to the removal energy of the valence electrons. We find that for a comparable size of the basis set the accuracy of both methods is similar for matrix elements accumulated far from the nuclear region. However, for atomic properties determined by small distances, the DKB method outperforms the ND approach.

WormQTLHD—a web database for linking human disease to natural variation data in C. elegans

PubMed Central

van der Velde, K. Joeri; de Haan, Mark; Zych, Konrad; Arends, Danny; Snoek, L. Basten; Kammenga, Jan E.; Jansen, Ritsert C.; Swertz, Morris A.; Li, Yang

2014-01-01

Interactions between proteins are highly conserved across species. As a result, the molecular basis of multiple diseases affecting humans can be studied in model organisms that offer many alternative experimental opportunities. One such organism—Caenorhabditis elegans—has been used to produce much molecular quantitative genetics and systems biology data over the past decade. We present WormQTLHD (Human Disease), a database that quantitatively and systematically links expression Quantitative Trait Loci (eQTL) findings in C. elegans to gene–disease associations in man. WormQTLHD, available online at http://www.wormqtl-hd.org, is a user-friendly set of tools to reveal functionally coherent, evolutionary conserved gene networks. These can be used to predict novel gene-to-gene associations and the functions of genes underlying the disease of interest. We created a new database that links C. elegans eQTL data sets to human diseases (34 337 gene–disease associations from OMIM, DGA, GWAS Central and NHGRI GWAS Catalogue) based on overlapping sets of orthologous genes associated to phenotypes in these two species. We utilized QTL results, high-throughput molecular phenotypes, classical phenotypes and genotype data covering different developmental stages and environments from WormQTL database. All software is available as open source, built on MOLGENIS and xQTL workbench. PMID:24217915

WormQTLHD--a web database for linking human disease to natural variation data in C. elegans.

PubMed

van der Velde, K Joeri; de Haan, Mark; Zych, Konrad; Arends, Danny; Snoek, L Basten; Kammenga, Jan E; Jansen, Ritsert C; Swertz, Morris A; Li, Yang

2014-01-01

Interactions between proteins are highly conserved across species. As a result, the molecular basis of multiple diseases affecting humans can be studied in model organisms that offer many alternative experimental opportunities. One such organism-Caenorhabditis elegans-has been used to produce much molecular quantitative genetics and systems biology data over the past decade. We present WormQTL(HD) (Human Disease), a database that quantitatively and systematically links expression Quantitative Trait Loci (eQTL) findings in C. elegans to gene-disease associations in man. WormQTL(HD), available online at http://www.wormqtl-hd.org, is a user-friendly set of tools to reveal functionally coherent, evolutionary conserved gene networks. These can be used to predict novel gene-to-gene associations and the functions of genes underlying the disease of interest. We created a new database that links C. elegans eQTL data sets to human diseases (34 337 gene-disease associations from OMIM, DGA, GWAS Central and NHGRI GWAS Catalogue) based on overlapping sets of orthologous genes associated to phenotypes in these two species. We utilized QTL results, high-throughput molecular phenotypes, classical phenotypes and genotype data covering different developmental stages and environments from WormQTL database. All software is available as open source, built on MOLGENIS and xQTL workbench.

A rough set-based measurement model study on high-speed railway safety operation.

PubMed

Hu, Qizhou; Tan, Minjia; Lu, Huapu; Zhu, Yun

2018-01-01

Aiming to solve the safety problems of high-speed railway operation and management, one new method is urgently needed to construct on the basis of the rough set theory and the uncertainty measurement theory. The method should carefully consider every factor of high-speed railway operation that realizes the measurement indexes of its safety operation. After analyzing the factors that influence high-speed railway safety operation in detail, a rough measurement model is finally constructed to describe the operation process. Based on the above considerations, this paper redistricts the safety influence factors of high-speed railway operation as 16 measurement indexes which include staff index, vehicle index, equipment index and environment. And the paper also provides another reasonable and effective theoretical method to solve the safety problems of multiple attribute measurement in high-speed railway operation. As while as analyzing the operation data of 10 pivotal railway lines in China, this paper respectively uses the rough set-based measurement model and value function model (one model for calculating the safety value) for calculating the operation safety value. The calculation result shows that the curve of safety value with the proposed method has smaller error and greater stability than the value function method's, which verifies the feasibility and effectiveness.

Raman spectral post-processing for oral tissue discrimination – a step for an automatized diagnostic system

PubMed Central

Carvalho, Luis Felipe C. S.; Nogueira, Marcelo Saito; Neto, Lázaro P. M.; Bhattacharjee, Tanmoy T.; Martin, Airton A.

2017-01-01

Most oral injuries are diagnosed by histopathological analysis of a biopsy, which is an invasive procedure and does not give immediate results. On the other hand, Raman spectroscopy is a real time and minimally invasive analytical tool with potential for the diagnosis of diseases. The potential for diagnostics can be improved by data post-processing. Hence, this study aims to evaluate the performance of preprocessing steps and multivariate analysis methods for the classification of normal tissues and pathological oral lesion spectra. A total of 80 spectra acquired from normal and abnormal tissues using optical fiber Raman-based spectroscopy (OFRS) were subjected to PCA preprocessing in the z-scored data set, and the KNN (K-nearest neighbors), J48 (unpruned C4.5 decision tree), RBF (radial basis function), RF (random forest), and MLP (multilayer perceptron) classifiers at WEKA software (Waikato environment for knowledge analysis), after area normalization or maximum intensity normalization. Our results suggest the best classification was achieved by using maximum intensity normalization followed by MLP. Based on these results, software for automated analysis can be generated and validated using larger data sets. This would aid quick comprehension of spectroscopic data and easy diagnosis by medical practitioners in clinical settings. PMID:29188115

Raman spectral post-processing for oral tissue discrimination - a step for an automatized diagnostic system.

PubMed

Carvalho, Luis Felipe C S; Nogueira, Marcelo Saito; Neto, Lázaro P M; Bhattacharjee, Tanmoy T; Martin, Airton A

2017-11-01

Most oral injuries are diagnosed by histopathological analysis of a biopsy, which is an invasive procedure and does not give immediate results. On the other hand, Raman spectroscopy is a real time and minimally invasive analytical tool with potential for the diagnosis of diseases. The potential for diagnostics can be improved by data post-processing. Hence, this study aims to evaluate the performance of preprocessing steps and multivariate analysis methods for the classification of normal tissues and pathological oral lesion spectra. A total of 80 spectra acquired from normal and abnormal tissues using optical fiber Raman-based spectroscopy (OFRS) were subjected to PCA preprocessing in the z-scored data set, and the KNN (K-nearest neighbors), J48 (unpruned C4.5 decision tree), RBF (radial basis function), RF (random forest), and MLP (multilayer perceptron) classifiers at WEKA software (Waikato environment for knowledge analysis), after area normalization or maximum intensity normalization. Our results suggest the best classification was achieved by using maximum intensity normalization followed by MLP. Based on these results, software for automated analysis can be generated and validated using larger data sets. This would aid quick comprehension of spectroscopic data and easy diagnosis by medical practitioners in clinical settings.

Understanding the role of contrasting urban contexts in healthy aging: an international cohort study using wearable sensor devices (the CURHA study protocol).

PubMed

Kestens, Yan; Chaix, Basile; Gerber, Philippe; Desprès, Michel; Gauvin, Lise; Klein, Olivier; Klein, Sylvain; Köppen, Bernhard; Lord, Sébastien; Naud, Alexandre; Payette, Hélène; Richard, Lucie; Rondier, Pierre; Shareck, Martine; Sueur, Cédric; Thierry, Benoit; Vallée, Julie; Wasfi, Rania

2016-05-05

Given the challenges of aging populations, calls have been issued for more sustainable urban re-development and implementation of local solutions to address global environmental and healthy aging issues. However, few studies have considered older adults' daily mobility to better understand how local built and social environments may contribute to healthy aging. Meanwhile, wearable sensors and interactive map-based applications offer novel means for gathering information on people's mobility, levels of physical activity, or social network structure. Combining such data with classical questionnaires on well-being, physical activity, perceived environments and qualitative assessment of experience of places opens new opportunities to assess the complex interplay between individuals and environments. In line with current gaps and novel analytical capabilities, this research proposes an international research agenda to collect and analyse detailed data on daily mobility, social networks and health outcomes among older adults using interactive web-based questionnaires and wearable sensors. Our study resorts to a battery of innovative data collection methods including use of a novel multisensor device for collection of location and physical activity, interactive map-based questionnaires on regular destinations and social networks, and qualitative assessment of experience of places. This rich data will allow advanced quantitative and qualitative analyses in the aim to disentangle the complex people-environment interactions linking urban local contexts to healthy aging, with a focus on active living, social networks and participation, and well-being. This project will generate evidence about what characteristics of urban environments relate to active mobility, social participation, and well-being, three important dimensions of healthy aging. It also sets the basis for an international research agenda on built environment and healthy aging based on a shared and comprehensive data collection protocol.

10 CFR Appendix A to Subpart B of... - General Statement of Safety Basis Policy

Code of Federal Regulations, 2012 CFR

2012-01-01

... with DOE Policy 450.2A, “Identifying, Implementing and Complying with Environment, Safety and Health..., safety, and health into work planning and execution (48 CFR 970.5223-1, Integration of Environment...) Using the method in DOE-STD-1120-98, Integration of Environment, Safety, and Health into Facility...

10 CFR Appendix A to Subpart B of... - General Statement of Safety Basis Policy

Code of Federal Regulations, 2014 CFR

2014-01-01

... with DOE Policy 450.2A, “Identifying, Implementing and Complying with Environment, Safety and Health..., safety, and health into work planning and execution (48 CFR 970.5223-1, Integration of Environment...) Using the method in DOE-STD-1120-98, Integration of Environment, Safety, and Health into Facility...