Cross-Cultural Issues of Office Technology Management: Comparing Canada and the United States.

ERIC Educational Resources Information Center

Gattiker, Urs E.; And Others

Although the internationalization of business makes cross-cultural research on workers' attitudes toward computer-based technology valuable to management, cross-cultural studies are rare. A study was conducted to determine whether employees in the United States differ from Canadian employees in their evaluation of computer-based technology due to…

Spurious Numerical Solutions Of Differential Equations

NASA Technical Reports Server (NTRS)

Lafon, A.; Yee, H. C.

1995-01-01

Paper presents detailed study of spurious steady-state numerical solutions of differential equations that contain nonlinear source terms. Main objectives of this study are (1) to investigate how well numerical steady-state solutions of model nonlinear reaction/convection boundary-value problem mimic true steady-state solutions and (2) to relate findings of this investigation to implications for interpretation of numerical results from computational-fluid-dynamics algorithms and computer codes used to simulate reacting flows.

A Comparative Assessment of Computer Literacy of Private and Public Secondary School Students in Lagos State, Nigeria

ERIC Educational Resources Information Center

Osunwusi, Adeyinka Olumuyiwa; Abifarin, Michael Segun

2013-01-01

The aim of this study was to conduct a comparative assessment of computer literacy of private and public secondary school students. Although the definition of computer literacy varies widely, this study treated computer literacy in terms of access to, and use of, computers and the internet, basic knowledge and skills required to use computers and…

Braid group representation on quantum computation

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

Aziz, Ryan Kasyfil, E-mail: kasyfilryan@gmail.com; Muchtadi-Alamsyah, Intan, E-mail: ntan@math.itb.ac.id

2015-09-30

There are many studies about topological representation of quantum computation recently. One of diagram representation of quantum computation is by using ZX-Calculus. In this paper we will make a diagrammatical scheme of Dense Coding. We also proved that ZX-Calculus diagram of maximally entangle state satisfies Yang-Baxter Equation and therefore, we can construct a Braid Group representation of set of maximally entangle state.

Computer Use in the United States: 1989. Current Population Reports, Special Studies.

ERIC Educational Resources Information Center

Kominski, Robert

1991-01-01

This report provides statistical information on computer use in the United States in 1989, including home, work, and school use, and use according to socioeconomic status, race, and sex. The data show that between 1984 and 1989 there was a substantial increase in the levels of computer ownership and use. Fifteen percent of all U.S. households…

Molecular geometry of vanadium dichloride and vanadium trichloride: a gas-phase electron diffraction and computational study.

PubMed

Varga, Zoltán; Vest, Brian; Schwerdtfeger, Peter; Hargittai, Magdolna

2010-03-15

The molecular geometries of VCl2 and VCl3 have been determined by computations and gas-phase electron diffraction (ED). The ED study is a reinvestigation of the previously published analysis for VCl2. The structure of the vanadium dichloride dimer has also been calculated. According to our joint ED and computational study, the evaporation of a solid sample of VCl2 resulted in about 66% vanadium trichloride and 34% vanadium dichloride in the vapor. Vanadium dichloride is unambiguously linear in its 4Sigma(g)+ ground electronic state. For VCl3, all computations yielded a Jahn-Teller-distorted ground-state structure of C(2v) symmetry. However, it lies merely less than 3 kJ/mol lower than the 3E'' state (D(3h) symmetry). Due to the dynamic nature of the Jahn-Teller effect in this case, rigorous distinction cannot be made between the planar models of either D(3h) symmetry or C(2v) symmetry for the equilibrium structure of VCl3. Furthermore, the presence of several low-lying excited electronic states of VCl3 is expected in the high-temperature vapor. To our knowledge, this is the first experimental and computational study of the VCl3 molecule.

Optimal subsystem approach to multi-qubit quantum state discrimination and experimental investigation

NASA Astrophysics Data System (ADS)

Xue, ShiChuan; Wu, JunJie; Xu, Ping; Yang, XueJun

2018-02-01

Quantum computing is a significant computing capability which is superior to classical computing because of its superposition feature. Distinguishing several quantum states from quantum algorithm outputs is often a vital computational task. In most cases, the quantum states tend to be non-orthogonal due to superposition; quantum mechanics has proved that perfect outcomes could not be achieved by measurements, forcing repetitive measurement. Hence, it is important to determine the optimum measuring method which requires fewer repetitions and a lower error rate. However, extending current measurement approaches mainly aiming at quantum cryptography to multi-qubit situations for quantum computing confronts challenges, such as conducting global operations which has considerable costs in the experimental realm. Therefore, in this study, we have proposed an optimum subsystem method to avoid these difficulties. We have provided an analysis of the comparison between the reduced subsystem method and the global minimum error method for two-qubit problems; the conclusions have been verified experimentally. The results showed that the subsystem method could effectively discriminate non-orthogonal two-qubit states, such as separable states, entangled pure states, and mixed states; the cost of the experimental process had been significantly reduced, in most circumstances, with acceptable error rate. We believe the optimal subsystem method is the most valuable and promising approach for multi-qubit quantum computing applications.

Study on Thermal Conductivity of Personal Computer Aluminum-Magnesium Alloy Casing

NASA Astrophysics Data System (ADS)

Liao, MeiHong

With the rapid development of computer technology, micro-state atoms by simulating the movement of material to analyze the nature of the macro-state have become an important subject. Materials, especially aluminium-magnesium alloy materials, often used in personal computer case, this article puts forward heat conduction model of the material, and numerical methods of heat transfer performance of the material.

Acausal measurement-based quantum computing

NASA Astrophysics Data System (ADS)

Morimae, Tomoyuki

2014-07-01

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

Cloud Computing in Support of Applied Learning: A Baseline Study of Infrastructure Design at Southern Polytechnic State University

ERIC Educational Resources Information Center

Conn, Samuel S.; Reichgelt, Han

2013-01-01

Cloud computing represents an architecture and paradigm of computing designed to deliver infrastructure, platforms, and software as constructible computing resources on demand to networked users. As campuses are challenged to better accommodate academic needs for applications and computing environments, cloud computing can provide an accommodating…

A computational study of the TiO2 molecule

NASA Technical Reports Server (NTRS)

Ramana, M. V.; Phillips, D. H.

1988-01-01

A computational investigation of the ground 1A1 and lowest energy B2 states of the titanium dioxide molecule has been carried out. The treatment utilized SCF calculations in an extended basis followed by a CI treatment for each geometry. The ground state geometry agrees well with experiment, while the agreement between the computed vibrational frequency nu1 and the experimental value for a matrix isolated TiO2 is less satisfactory. Population analysis for the ground state indicates less than one excess electron on each oxygen atom. The first excited state has a linear geometry and the singlet and triplet are essentially degenerate.

Excited-State Structure of Oligothiophene Dendrimers: Computational and Experimental Study

DTIC Science & Technology

2010-01-01

REPORT Excited-State Structure of Oligothiophene Dendrimers : Computational and Experimental Study 14. ABSTRACT 16. SECURITY CLASSIFICATION OF: The...nature of one and two-photon absorption enhancement in a series of oligothiophene dendrimers , recently proposed for applications in entangled photon...upconversion measurements). The linear absorption spectra exhibit a red shift of the absorption maxima and broadening as a function of dendrimer generations

Computer Self-Efficacy, Competitive Anxiety and Flow State: Escaping from Firing Online Game

ERIC Educational Resources Information Center

Hong, Jon-Chao; Pei-Yu, Chiu; Shih, Hsiao-Feng; Lin, Pei-Shin; Hong, Jon-Chao

2012-01-01

Flow state in game playing affected by computer self-efficacy and game competitive anxiety was studied. In order to examine the effect of those constructs with high competition, this study select "Escaping from firing online game" which require college students to escape from fire and rescue people and eliminate the fire damage along the way of…

Comparison of Effectiveness of Computer Graded vs Instructor Graded Homework Assignments in an Elementary Spanish Course: A Comparative Study at Two Undergraduate Institutions

DTIC Science & Technology

2012-03-07

technology, that being the instructor-graded versus computer-graded activities. In essence, the study came to be about how diverse student bodies reacted...terms of student body and academic offerings, Metropolitan State College of Denver (Metro State) is a unique institution in Colorado and the United...slate of baccalaureate degree offerings. Metro State’s student body of over 24,000 is an exemplar of diversity. The institution admits students via a

Using Computer Assisted Instruction in a Reading and Study Skills Course.

ERIC Educational Resources Information Center

Rauch, Margaret

Test wiseness programs and computer assisted study skills instruction (CASSI) were found to be valuable resources for college reading and study skills instructors and students at St. Cloud State University (Minnesota). Two booklets on test wiseness cues were reorganized and used as computer programs to allow the information to be presented outside…

Attitudes towards Computer and Computer Self-Efficacy as Predictors of Preservice Mathematics Teachers' Computer Anxiety

ERIC Educational Resources Information Center

Awofala, Adeneye O. A.; Akinoso, Sabainah O.; Fatade, Alfred O.

2017-01-01

The study investigated attitudes towards computer and computer self-efficacy as predictors of computer anxiety among 310 preservice mathematics teachers from five higher institutions of learning in Lagos and Ogun States of Nigeria using the quantitative research method within the blueprint of the descriptive survey design. Data collected were…

Investigating the Impact of Computer Technology on the Teaching and Learning of Graphic Arts in Nigeria Osun State College of Education Ila-Orangun as a Case Study

ERIC Educational Resources Information Center

Abass, Bada Tayo

2012-01-01

This paper focused on the use of computer technology in the teaching and learning of graphic arts in Nigeria colleges of Education. Osun State Colleges of Education Ila-Orangun was used as a case study. The population of the study consisted of all Graphic students in Nigeria colleges of Education. 50 subjects were used for the study while…

An Annotated and Cross-Referenced Bibliography on Computer Security and Access Control in Computer Systems.

ERIC Educational Resources Information Center

Bergart, Jeffrey G.; And Others

This paper represents a careful study of published works on computer security and access control in computer systems. The study includes a selective annotated bibliography of some eighty-five important published results in the field and, based on these papers, analyzes the state of the art. In annotating these works, the authors try to be…

Computers in the Schools: State/Provincial Implications.

ERIC Educational Resources Information Center

Thiessen, S. J.

The Alberta goverment has attempted to systematically address educational computing issues through programs of the provincial (K-12) education department (Alberta Education), which have included the development of computer literacy curricula for elementary, junior, and senior high schools; the Computer Technology Project (CTP); evaluation studies;…

The Application of Computer-Assisted Instruction to the Training and Education of US Army Band Officers, Warrant Officers, Bandmasters, and Enlisted Bandpersons.

ERIC Educational Resources Information Center

Wilkins, Colette Jousse

This paper is the result of a feasibility study on the implementation of computer-assisted-instruction (CAI) for the U.S. Army Bands. The study analyzes the state-of-the-art capabilities of CAI with regard to Army requirements. The contract for the study states: "The objective of this task is to explore and analyze alternate approaches to…

The Future of the Book. Part III. New Technologies in Book Distribution: The United States Experience. Studies on Books and Reading No. 18.

ERIC Educational Resources Information Center

Paul, Sandra K.; Kranberg, Susan

The third report from a comprehensive Unesco study, this document traces the history of the application of computer-based technology to the book distribution process in the United States and indicates functional areas currently showing the effects of using this technology. Ways in which computer use is altering book distribution management…

Effect of Gender on Students' Academic Performance in Computer Studies in Secondary Schools in New Bussa, Borgu Local Government of Niger State

ERIC Educational Resources Information Center

Adigun, Joseph; Onihunwa, John; Irunokhai, Eric; Sada, Yusuf; Adesina, Olubunmi

2015-01-01

This research studied the relationship between student's gender and academic performance in computer science in New Bussa, Borgu local government of Niger state. Questionnaire which consisted of 30 multiple-choice items drawn from Senior School Certificate Examination past questions as set by the West Africa Examination Council in 2014 multiple…

Can Computers Be Used Successfully for Teaching College Mathematics?

ERIC Educational Resources Information Center

Hatfield, Steven H.

1976-01-01

Author states that the use of computers in mathematics courses tends to generate interest in course subject matter and make learning a less passive experience. Computers also introduce students to computer science as a field of study, and provide basic knowledge of computers as an important aspect of today's technology. (Author/RW)

Finding and defining the natural automata acting in living plants: Toward the synthetic biology for robotics and informatics in vivo.

PubMed

Kawano, Tomonori; Bouteau, François; Mancuso, Stefano

2012-11-01

The automata theory is the mathematical study of abstract machines commonly studied in the theoretical computer science and highly interdisciplinary fields that combine the natural sciences and the theoretical computer science. In the present review article, as the chemical and biological basis for natural computing or informatics, some plants, plant cells or plant-derived molecules involved in signaling are listed and classified as natural sequential machines (namely, the Mealy machines or Moore machines) or finite state automata. By defining the actions (states and transition functions) of these natural automata, the similarity between the computational data processing and plant decision-making processes became obvious. Finally, their putative roles as the parts for plant-based computing or robotic systems are discussed.

Finding and defining the natural automata acting in living plants: Toward the synthetic biology for robotics and informatics in vivo

PubMed Central

Kawano, Tomonori; Bouteau, François; Mancuso, Stefano

2012-01-01

The automata theory is the mathematical study of abstract machines commonly studied in the theoretical computer science and highly interdisciplinary fields that combine the natural sciences and the theoretical computer science. In the present review article, as the chemical and biological basis for natural computing or informatics, some plants, plant cells or plant-derived molecules involved in signaling are listed and classified as natural sequential machines (namely, the Mealy machines or Moore machines) or finite state automata. By defining the actions (states and transition functions) of these natural automata, the similarity between the computational data processing and plant decision-making processes became obvious. Finally, their putative roles as the parts for plant-based computing or robotic systems are discussed. PMID:23336016

QUANTUM COMPUTING: Quantum Entangled Bits Step Closer to IT.

PubMed

Zeilinger, A

2000-07-21

In contrast to today's computers, quantum computers and information technologies may in future be able to store and transmit information not only in the state "0" or "1," but also in superpositions of the two; information will then be stored and transmitted in entangled quantum states. Zeilinger discusses recent advances toward using this principle for quantum cryptography and highlights studies into the entanglement (or controlled superposition) of several photons, atoms, or ions.

Non-unitary probabilistic quantum computing circuit and method

NASA Technical Reports Server (NTRS)

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

2009-01-01

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

Persistence time of charge carriers in defect states of molecular semiconductors.

PubMed

McMahon, David P; Troisi, Alessandro

2011-06-07

Charge carriers in organic crystals are often trapped in point defects. The persistence time of the charge in these defect states is evaluated by computing the escape rate from this state using non-adiabatic rate theory. Two cases are considered (i) the hopping between separate identical defect states and (ii) the hopping between a defect state and the bulk (delocalized) states. We show that only the second process is likely to happen with realistic defect concentrations and highlight that the inclusion of an effective quantum mode of vibration is essential for accurate computation of the rate. The computed persistence time as a function of the trap energy indicates that trap states shallower than ∼0.3 eV cannot be effectively investigated with some slow spectroscopic techniques such as THz spectroscopy or EPR commonly used to study the nature of excess charge in semiconductors.

The Social Computer

NASA Astrophysics Data System (ADS)

Serugendo, Giovanna Di Marzo; Risoldi, Matteo; Solemayni, Mohammad

The following sections are included: * Introduction * Problem and Research Questions * State of the Art * TSC Structure and Computational Awareness * Methodology and Research Directions * Case Study: Democracy * Conclusions

Description of deformed nuclei in the sdg boson model

NASA Astrophysics Data System (ADS)

Li, S. C.; Kuyucak, S.

1996-02-01

We present a study of deformed nuclei in the framework of the sdg interacting boson model utilizing both numerical diagonalization and analytical {1}/{N} expansion techniques. The focus is on the description of high-spin states which have recently become computationally accessible through the use of computer algebra in the {1}/{N} expansion formalism. A systematic study is made of high-spin states in rare-earth and actinide nuclei.

Fostering Critical Reflection in a Computer-Based, Asynchronously Delivered Diversity Training Course

ERIC Educational Resources Information Center

Givhan, Shawn T.

2013-01-01

This dissertation study chronicles the creation of a computer-based, asynchronously delivered diversity training course for a state agency. The course format enabled efficient delivery of a mandatory curriculum to the Massachusetts Department of State Police workforce. However, the asynchronous format posed a challenge to achieving the learning…

Instrumentation and computational modeling for evaluation of bridges substructures across waterways.

DOT National Transportation Integrated Search

2013-12-01

This State Study 229 was proposed as the Phase I study for implementing sensing technologies and computational analysis to assess bridge conditions and support decision-making for bridge maintenance in Mississippi. The objectives of the study are to:...

Integrating Computing across the Curriculum: The Impact of Internal Barriers and Training Intensity on Computer Integration in the Elementary School Classroom

ERIC Educational Resources Information Center

Coleman, LaToya O.; Gibson, Philip; Cotten, Shelia R.; Howell-Moroney, Michael; Stringer, Kristi

2016-01-01

This study examines the relationship between internal barriers, professional development, and computer integration outcomes among a sample of fourth- and fifth-grade teachers in an urban, low-income school district in the Southeastern United States. Specifically, we examine the impact of teachers' computer attitudes, computer anxiety, and computer…

Effects of Computer Assisted Learning Instructions on Reading Achievement among Middle School English Language Learners

ERIC Educational Resources Information Center

Bayley-Hamlet, Simone O.

2017-01-01

The purpose of this study was to examine the effect of Imagine Learning, a computer assisted language learning (CALL) program, on addressing reading achievement for English language learners (ELLs). This is a measurement used in the Accessing Comprehension and Communication in English State-to-State (ACCESS for ELLs or ACCESS) reading scale…

Examining the Feasibility and Effect of Transitioning GED Tests to Computer

ERIC Educational Resources Information Center

Higgins, Jennifer; Patterson, Margaret Becker; Bozman, Martha; Katz, Michael

2010-01-01

This study examined the feasibility of administering GED Tests using a computer based testing system with embedded accessibility tools and the impact on test scores and test-taker experience when GED Tests are transitioned from paper to computer. Nineteen test centers across five states successfully installed the computer based testing program,…

Numerical Package in Computer Supported Numeric Analysis Teaching

ERIC Educational Resources Information Center

Tezer, Murat

2007-01-01

At universities in the faculties of Engineering, Sciences, Business and Economics together with higher education in Computing, it is stated that because of the difficulty, calculators and computers can be used in Numerical Analysis (NA). In this study, the learning computer supported NA will be discussed together with important usage of the…

Computer technology forecast study for general aviation

NASA Technical Reports Server (NTRS)

Seacord, C. L.; Vaughn, D.

1976-01-01

A multi-year, multi-faceted program is underway to investigate and develop potential improvements in airframes, engines, and avionics for general aviation aircraft. The objective of this study was to assemble information that will allow the government to assess the trends in computer and computer/operator interface technology that may have application to general aviation in the 1980's and beyond. The current state of the art of computer hardware is assessed, technical developments in computer hardware are predicted, and nonaviation large volume users of computer hardware are identified.

Photoionization of furan from the ground and excited electronic states.

PubMed

Ponzi, Aurora; Sapunar, Marin; Angeli, Celestino; Cimiraglia, Renzo; Došlić, Nađa; Decleva, Piero

2016-02-28

Here we present a comparative computational study of the photoionization of furan from the ground and the two lowest-lying excited electronic states. The study aims to assess the quality of the computational methods currently employed for treating bound and continuum states in photoionization. For the ionization from the ground electronic state, we show that the Dyson orbital approach combined with an accurate solution of the continuum one particle wave functions in a multicenter B-spline basis, at the density functional theory (DFT) level, provides cross sections and asymmetry parameters in excellent agreement with experimental data. On the contrary, when the Dyson orbitals approach is combined with the Coulomb and orthogonalized Coulomb treatments of the continuum, the results are qualitatively different. In excited electronic states, three electronic structure methods, TDDFT, ADC(2), and CASSCF, have been used for the computation of the Dyson orbitals, while the continuum was treated at the B-spline/DFT level. We show that photoionization observables are sensitive probes of the nature of the excited states as well as of the quality of excited state wave functions. This paves the way for applications in more complex situations such as time resolved photoionization spectroscopy.

The Application of Web-based Computer-assisted Instruction Courseware within Health Assessment

NASA Astrophysics Data System (ADS)

Xiuyan, Guo

Health assessment is a clinical nursing course and places emphasis on clinical skills. The application of computer-assisted instruction in the field of nursing teaching solved the problems in the traditional lecture class. This article stated teaching experience of web-based computer-assisted instruction, based upon a two-year study of computer-assisted instruction courseware use within the course health assessment. The computer-assisted instruction courseware could develop teaching structure, simulate clinical situations, create teaching situations and facilitate students study.

Computational Study of Axisymmetric Off-Design Nozzle Flows

NASA Technical Reports Server (NTRS)

DalBello, Teryn; Georgiadis, Nicholas; Yoder, Dennis; Keith, Theo

2003-01-01

Computational Fluid Dynamics (CFD) analyses of axisymmetric circular-arc boattail nozzles operating off-design at transonic Mach numbers have been completed. These computations span the very difficult transonic flight regime with shock-induced separations and strong adverse pressure gradients. External afterbody and internal nozzle pressure distributions computed with the Wind code are compared with experimental data. A range of turbulence models were examined, including the Explicit Algebraic Stress model. Computations have been completed at freestream Mach numbers of 0.9 and 1.2, and nozzle pressure ratios (NPR) of 4 and 6. Calculations completed with variable time-stepping (steady-state) did not converge to a true steady-state solution. Calculations obtained using constant timestepping (timeaccurate) indicate less variations in flow properties compared with steady-state solutions. This failure to converge to a steady-state solution was the result of using variable time-stepping with large-scale separations present in the flow. Nevertheless, time-averaged boattail surface pressure coefficient and internal nozzle pressures show reasonable agreement with experimental data. The SST turbulence model demonstrates the best overall agreement with experimental data.

Abstract quantum computing machines and quantum computational logics

NASA Astrophysics Data System (ADS)

Chiara, Maria Luisa Dalla; Giuntini, Roberto; Sergioli, Giuseppe; Leporini, Roberto

2016-06-01

Classical and quantum parallelism are deeply different, although it is sometimes claimed that quantum Turing machines are nothing but special examples of classical probabilistic machines. We introduce the concepts of deterministic state machine, classical probabilistic state machine and quantum state machine. On this basis, we discuss the question: To what extent can quantum state machines be simulated by classical probabilistic state machines? Each state machine is devoted to a single task determined by its program. Real computers, however, behave differently, being able to solve different kinds of problems. This capacity can be modeled, in the quantum case, by the mathematical notion of abstract quantum computing machine, whose different programs determine different quantum state machines. The computations of abstract quantum computing machines can be linguistically described by the formulas of a particular form of quantum logic, termed quantum computational logic.

Affective Computing and the Impact of Gender and Age

PubMed Central

Rukavina, Stefanie; Gruss, Sascha; Hoffmann, Holger; Tan, Jun-Wen; Walter, Steffen; Traue, Harald C.

2016-01-01

Affective computing aims at the detection of users’ mental states, in particular, emotions and dispositions during human-computer interactions. Detection can be achieved by measuring multimodal signals, namely, speech, facial expressions and/or psychobiology. Over the past years, one major approach was to identify the best features for each signal using different classification methods. Although this is of high priority, other subject-specific variables should not be neglected. In our study, we analyzed the effect of gender, age, personality and gender roles on the extracted psychobiological features (derived from skin conductance level, facial electromyography and heart rate variability) as well as the influence on the classification results. In an experimental human-computer interaction, five different affective states with picture material from the International Affective Picture System and ULM pictures were induced. A total of 127 subjects participated in the study. Among all potentially influencing variables (gender has been reported to be influential), age was the only variable that correlated significantly with psychobiological responses. In summary, the conducted classification processes resulted in 20% classification accuracy differences according to age and gender, especially when comparing the neutral condition with four other affective states. We suggest taking age and gender specifically into account for future studies in affective computing, as these may lead to an improvement of emotion recognition accuracy. PMID:26939129

Elementary School Computer Access, Socioeconomic Status, Ethnicity, and Grade 5 Student Achievement

ERIC Educational Resources Information Center

Barrett, Julie Ann

2013-01-01

Purpose: The purpose of this study was to describe the current school computer access rates of elementary school students and to determine the extent to which school computer access relates to academic achievement among Grade 5 students in the state of Texas. Specifically, the relationship of school computer access to student passing rates on the…

Systems Concepts and Computer-Managed Instruction: An Implementation and Validation Study.

ERIC Educational Resources Information Center

Dick, Walter; Gallagher, Paul

The Florida State model of computer-managed instruction (CMI) differs from other such models in that it assumes a student will achieve his maximum performance level by interacting directly with the computer in order to evaluate his learning experience. In this system the computer plays the role of real-time diagnostician and prescriber for the…

Magneto Caloric Effect in Ni-Mn-Ga alloys: First Principles and Experimental studies

NASA Astrophysics Data System (ADS)

Odbadrakh, Khorgolkhuu; Nicholson, Don; Brown, Gregory; Rusanu, Aurelian; Rios, Orlando; Hodges, Jason; Safa-Sefat, Athena; Ludtka, Gerard; Eisenbach, Markus; Evans, Boyd

2012-02-01

Understanding the Magneto-Caloric Effect (MCE) in alloys with real technological potential is important to the development of viable MCE based products. We report results of computational and experimental investigation of a candidate MCE materials Ni-Mn-Ga alloys. The Wang-Landau statistical method is used in tandem with Locally Self-consistent Multiple Scattering (LSMS) method to explore magnetic states of the system. A classical Heisenberg Hamiltonian is parametrized based on these states and used in obtaining the density of magnetic states. The Currie temperature, isothermal entropy change, and adiabatic temperature change are then calculated from the density of states. Experiments to observe the structural and magnetic phase transformations were performed at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory (ORNL) on alloys of Ni-Mn-Ga and Fe-Ni-Mn-Ga-Cu. Data from the observations are discussed in comparison with the computational studies. This work was sponsored by the Laboratory Directed Research and Development Program (ORNL), by the Mathematical, Information, and Computational Sciences Division; Office of Advanced Scientific Computing Research (US DOE), and by the Materials Sciences and Engineering Division; Office of Basic Energy Sciences (US DOE).

A State-of-the-Art Review of the Real-Time Computer-Aided Study of the Writing Process

ERIC Educational Resources Information Center

Abdel Latif, Muhammad M.

2008-01-01

Writing researchers have developed various methods for investigating the writing process since the 1970s. The early 1980s saw the occurrence of the real-time computer-aided study of the writing process that relies on the protocols generated by recording the computer screen activities as writers compose using the word processor. This article…

Cloud-Based versus Local-Based Web Development Education: An Experimental Study in Learning Experience

ERIC Educational Resources Information Center

Pike, Ronald E.; Pittman, Jason M.; Hwang, Drew

2017-01-01

This paper investigates the use of a cloud computing environment to facilitate the teaching of web development at a university in the Southwestern United States. A between-subjects study of students in a web development course was conducted to assess the merits of a cloud computing environment instead of personal computers for developing websites.…

Identify Skills and Proficiency Levels Necessary for Entry-Level Employment for All Vocational Programs Using Computers to Process Data. Final Report.

ERIC Educational Resources Information Center

Crowe, Jacquelyn

This study investigated computer and word processing operator skills necessary for employment in today's high technology office. The study was comprised of seven major phases: (1) identification of existing community college computer operator programs in the state of Washington; (2) attendance at an information management seminar; (3) production…

Reduced-Order Kalman Filtering for Processing Relative Measurements

NASA Technical Reports Server (NTRS)

Bayard, David S.

2008-01-01

A study in Kalman-filter theory has led to a method of processing relative measurements to estimate the current state of a physical system, using less computation than has previously been thought necessary. As used here, relative measurements signifies measurements that yield information on the relationship between a later and an earlier state of the system. An important example of relative measurements arises in computer vision: Information on relative motion is extracted by comparing images taken at two different times. Relative measurements do not directly fit into standard Kalman filter theory, in which measurements are restricted to those indicative of only the current state of the system. One approach heretofore followed in utilizing relative measurements in Kalman filtering, denoted state augmentation, involves augmenting the state of the system at the earlier of two time instants and then propagating the state to the later time instant.While state augmentation is conceptually simple, it can also be computationally prohibitive because it doubles the number of states in the Kalman filter. When processing a relative measurement, if one were to follow the state-augmentation approach as practiced heretofore, one would find it necessary to propagate the full augmented state Kalman filter from the earlier time to the later time and then select out the reduced-order components. The main result of the study reported here is proof of a property called reduced-order equivalence (ROE). The main consequence of ROE is that it is not necessary to augment with the full state, but, rather, only the portion of the state that is explicitly used in the partial relative measurement. In other words, it suffices to select the reduced-order components first and then propagate the partial augmented state Kalman filter from the earlier time to the later time; the amount of computation needed to do this can be substantially less than that needed for propagating the full augmented Kalman state filter.

Shape resonances of Be- and Mg- investigated with the method of analytic continuation

NASA Astrophysics Data System (ADS)

Čurík, Roman; Paidarová, I.; Horáček, J.

2018-05-01

The regularized method of analytic continuation is used to study the low-energy negative-ion states of beryllium (configuration 2 s2ɛ p 2P ) and magnesium (configuration 3 s2ɛ p 2P ) atoms. The method applies an additional perturbation potential and requires only routine bound-state multi-electron quantum calculations. Such computations are accessible by most of the free or commercial quantum chemistry software available for atoms and molecules. The perturbation potential is implemented as a spherical Gaussian function with a fixed width. Stability of the analytic continuation technique with respect to the width and with respect to the input range of electron affinities is studied in detail. The computed resonance parameters Er=0.282 eV, Γ =0.316 eV for the 2 p state of Be- and Er=0.188 eV, Γ =0.167 for the 3 p state of Mg- agree well with the best results obtained by much more elaborate and computationally demanding present-day methods.

Computational multiple steady states for enzymatic esterification of ethanol and oleic acid in an isothermal CSTR.

PubMed

Ho, Pang-Yen; Chuang, Guo-Syong; Chao, An-Chong; Li, Hsing-Ya

2005-05-01

The capacity of complex biochemical reaction networks (consisting of 11 coupled non-linear ordinary differential equations) to show multiple steady states, was investigated. The system involved esterification of ethanol and oleic acid by lipase in an isothermal continuous stirred tank reactor (CSTR). The Deficiency One Algorithm and the Subnetwork Analysis were applied to determine the steady state multiplicity. A set of rate constants and two corresponding steady states are computed. The phenomena of bistability, hysteresis and bifurcation are discussed. Moreover, the capacity of steady state multiplicity is extended to the family of the studied reaction networks.

Solid-state NMR and computational studies of 4-methyl-2-nitroacetanilide.

PubMed

Harris, Robin K; Ghi, Phuong Y; Hammond, Robert B; Ma, Cai Yun; Roberts, Kevin J; Yates, Jonathan R; Pickard, Chris J

2006-03-01

Studies on the solid-state structure of two polymorphs of 4-methyl-2-nitroacetanilide (MNA) were conducted using magic-angle spinning (13)C, (15)N and (1)H NMR spectroscopy, together with first-principles computations of NMR shielding (including use of a program that takes explicit account of the translational symmetry inherent in crystalline structures). The effects on (13)C chemical shifts of side-chain rotations have been explored. Information derived from these studies was then incorporated within a systematic space-search methodology for elucidation of trial crystallographic structures from powder XRD.

Status of quarkonia-like negative and positive parity states in a relativistic confinement scheme

NASA Astrophysics Data System (ADS)

Bhavsar, Tanvi; Shah, Manan; Vinodkumar, P. C.

2018-03-01

Properties of quarkonia-like states in the charm and bottom sector have been studied in the frame work of relativistic Dirac formalism with a linear confinement potential. We have computed the mass spectroscopy and decay properties (vector decay constant and leptonic decay width) of several quarkonia-like states. The present study is also intended to identify some of the unexplained states as mixed P-wave and mixed S-D-wave states of charmonia and bottomonia. The results indicate that the X(4140) state can be an admixture of two P states of charmonium. And the charmonium-like states X(4630) and X(4660) are the admixed state of S-D-waves. Similarly, the X(10610) state recently reported by Belle II can be mixed P-states of bottomonium. In the relativistic framework we have computed the vector decay constant and the leptonic decay width for S wave charmonium and bottomonium. The leptonic decay widths for the J^{PC} = 1^{-} mixed states are also predicted. Further, both the masses and the leptonic decay width are considered for the identification of the quarkonia-like states.

Georgia Computes! An Intervention in a US State, with Formal and Informal Education in a Policy Context

ERIC Educational Resources Information Center

Guzdial, Mark; Ericson, Barbara; Mcklin, Tom; Engelman, Shelly

2014-01-01

Georgia Computes! ("GaComputes") was a six-year (2006-2012) project to improve computing education across the state of Georgia in the United States, funded by the National Science Foundation. The goal of GaComputes was to broaden participation in computing and especially to engage more members of underrepresented groups which includes…

Quantum Mechanical Study of Atoms and Molecules

NASA Technical Reports Server (NTRS)

Sahni, R. C.

1961-01-01

This paper, following a brief introduction, is divided into five parts. Part I outlines the theory of the molecular orbital method for the ground, ionized and excited states of molecules. Part II gives a brief summary of the interaction integrals and their tabulation. Part III outlines an automatic program designed for the computation of various states of molecules. Part IV gives examples of the study of ground, ionized and excited states of CO, BH and N2 where the program of automatic computation and molecular integrals have been utilized. Part V enlists some special problems of Molecular Quantum Mechanics are being tackled at New York University.

Student Teachers' Computer Use during Practicum.

ERIC Educational Resources Information Center

Wang, Yu-mei; Holthaus, Patricia

This study was designed to investigate the use of computers by student teachers in their practicums. Student teachers (n=120) in two public universities in the United States answered a questionnaire that covered: the manner and frequency of computer use, student teachers' perception of their training, their attitudes toward the role of the…

Case Studies of Liberal Arts Computer Science Programs

ERIC Educational Resources Information Center

Baldwin, D.; Brady, A.; Danyluk, A.; Adams, J.; Lawrence, A.

2010-01-01

Many undergraduate liberal arts institutions offer computer science majors. This article illustrates how quality computer science programs can be realized in a wide variety of liberal arts settings by describing and contrasting the actual programs at five liberal arts colleges: Williams College, Kalamazoo College, the State University of New York…

Computer Games: Increase Learning in an Interactive Multidisciplinary Environment.

ERIC Educational Resources Information Center

Betz, Joseph A.

1996-01-01

Discusses the educational uses of computer games and simulations and describes a study conducted at the State University of New York College at Farmingdale that used the computer game "Sim City 2000." Highlights include whole systems learning, problem solving, student performance, nonparametric statistics, and treatment of experimental…

MS-CASPT2 study of hole transfer in guanine-indole complexes using the generalized Mulliken-Hush method: effective two-state treatment.

PubMed

Butchosa, C; Simon, S; Blancafort, L; Voityuk, A

2012-07-12

Because hole transfer from nucleobases to amino acid residues in DNA-protein complexes can prevent oxidative damage of DNA in living cells, computational modeling of the process is of high interest. We performed MS-CASPT2 calculations of several model structures of π-stacked guanine and indole and derived electron-transfer (ET) parameters for these systems using the generalized Mulliken-Hush (GMH) method. We show that the two-state model commonly applied to treat thermal ET between adjacent donor and acceptor is of limited use for the considered systems because of the small gap between the ground and first excited states in the indole radical cation. The ET parameters obtained within the two-state GMH scheme can deviate significantly from the corresponding matrix elements of the two-state effective Hamiltonian based on the GMH treatment of three adiabatic states. The computed values of diabatic energies and electronic couplings provide benchmarks to assess the performance of less sophisticated computational methods.

Hispanic Women Overcoming Deterrents to Computer Science: A Phenomenological Study

ERIC Educational Resources Information Center

Herling, Lourdes

2011-01-01

The products of computer science are important to all aspects of society and are tools in the solution of the world's problems. It is, therefore, troubling that the United States faces a shortage in qualified graduates in computer science. The number of women and minorities in computer science is significantly lower than the percentage of the…

Effects of Mobile Phone-Based App Learning Compared to Computer-Based Web Learning on Nursing Students: Pilot Randomized Controlled Trial

PubMed Central

2015-01-01

Objectives This study aimed to determine the effect of mobile-based discussion versus computer-based discussion on self-directed learning readiness, academic motivation, learner-interface interaction, and flow state. Methods This randomized controlled trial was conducted at one university. Eighty-six nursing students who were able to use a computer, had home Internet access, and used a mobile phone were recruited. Participants were randomly assigned to either the mobile phone app-based discussion group (n = 45) or a computer web-based discussion group (n = 41). The effect was measured at before and after an online discussion via self-reported surveys that addressed academic motivation, self-directed learning readiness, time distortion, learner-learner interaction, learner-interface interaction, and flow state. Results The change in extrinsic motivation on identified regulation in the academic motivation (p = 0.011) as well as independence and ability to use basic study (p = 0.047) and positive orientation to the future in self-directed learning readiness (p = 0.021) from pre-intervention to post-intervention was significantly more positive in the mobile phone app-based group compared to the computer web-based discussion group. Interaction between learner and interface (p = 0.002), having clear goals (p = 0.012), and giving and receiving unambiguous feedback (p = 0.049) in flow state was significantly higher in the mobile phone app-based discussion group than it was in the computer web-based discussion group at post-test. Conclusions The mobile phone might offer more valuable learning opportunities for discussion teaching and learning methods in terms of self-directed learning readiness, academic motivation, learner-interface interaction, and the flow state of the learning process compared to the computer. PMID:25995965

Unlocking the Barriers to Women and Minorities in Computer Science and Information Systems Studies: Results from a Multi-Methodological Study Conducted at Two Minority Serving Institutions

ERIC Educational Resources Information Center

Buzzetto-More, Nicole; Ukoha, Ojiabo; Rustagi, Narendra

2010-01-01

The under representation of women and minorities in undergraduate computer science and information systems programs is a pervasive and persistent problem in the United States. Needed is a better understanding of the background and psychosocial factors that attract, or repel, minority students from computing disciplines. An examination of these…

Computing the modal mass from the state space model in combined experimental-operational modal analysis

NASA Astrophysics Data System (ADS)

Cara, Javier

2016-05-01

Modal parameters comprise natural frequencies, damping ratios, modal vectors and modal masses. In a theoretic framework, these parameters are the basis for the solution of vibration problems using the theory of modal superposition. In practice, they can be computed from input-output vibration data: the usual procedure is to estimate a mathematical model from the data and then to compute the modal parameters from the estimated model. The most popular models for input-output data are based on the frequency response function, but in recent years the state space model in the time domain has become popular among researchers and practitioners of modal analysis with experimental data. In this work, the equations to compute the modal parameters from the state space model when input and output data are available (like in combined experimental-operational modal analysis) are derived in detail using invariants of the state space model: the equations needed to compute natural frequencies, damping ratios and modal vectors are well known in the operational modal analysis framework, but the equation needed to compute the modal masses has not generated much interest in technical literature. These equations are applied to both a numerical simulation and an experimental study in the last part of the work.

Entanglement negativity bounds for fermionic Gaussian states

NASA Astrophysics Data System (ADS)

Eisert, Jens; Eisler, Viktor; Zimborás, Zoltán

2018-04-01

The entanglement negativity is a versatile measure of entanglement that has numerous applications in quantum information and in condensed matter theory. It can not only efficiently be computed in the Hilbert space dimension, but for noninteracting bosonic systems, one can compute the negativity efficiently in the number of modes. However, such an efficient computation does not carry over to the fermionic realm, the ultimate reason for this being that the partial transpose of a fermionic Gaussian state is no longer Gaussian. To provide a remedy for this state of affairs, in this work, we introduce efficiently computable and rigorous upper and lower bounds to the negativity, making use of techniques of semidefinite programming, building upon the Lagrangian formulation of fermionic linear optics, and exploiting suitable products of Gaussian operators. We discuss examples in quantum many-body theory and hint at applications in the study of topological properties at finite temperature.

The association between acculturation and recreational computer use among Latino adolescents in California.

PubMed

Shi, L; van Meijgaard, J; Simon, P

2012-08-01

Physical inactivity like recreational computer use is a likely factor in the rising obesity prevalence among Latino adolescents. Using the data from California Health Interview Survey, we test the hypothesis whether acculturation is associated with recreational computer use among Latino adolescents. We run linear regressions of the weekly time spent on recreational computer use among Latino adolescents, stratified first by gender and then by age group (12-14 and 15-17 years). Years living in the United States and language at home are used as key variables for acculturation. For all four sub-populations, living in the United States for less than 5 years is significantly associated with fewer hours on recreational computer use, compared with those US-born. Among female adolescents, those who lived in the United States for 10 years or more spent fewer hours on recreational computer use than those US-born. Among adolescents under 15, speaking English only and speaking English plus another language are both significantly associated with more hours on recreational computer use, compared with those who speak a non-English language at home. Educators and health professionals should heed the Latino adolescents' possible increase in recreational computer use. © 2012 The Authors. Pediatric Obesity © 2012 International Association for the Study of Obesity.

Handheld Computer Use in U.S. Family Practice Residency Programs

PubMed Central

Criswell, Dan F.; Parchman, Michael L.

2002-01-01

Objective: The purpose of the study was to evaluate the uses of handheld computers (also called personal digital assistants, or PDAs) in family practice residency programs in the United States. Study Design: In November 2000, the authors mailed a questionnaire to the program directors of all American Academy of Family Physicians (AAFP) and American College of Osteopathic Family Practice (ACOFP) residency programs in the United States. Measurements: Data and patterns of the use and non-use of handheld computers were identified. Results: Approximately 50 percent (306 of 610) of the programs responded to the survey. Two thirds of the programs reported that handheld computers were used in their residencies, and an additional 14 percent had plans for implementation within 24 months. Both the Palm and the Windows CE operating systems were used, with the Palm operating system the most common. Military programs had the highest rate of use (8 of 10 programs, 80 percent), and osteopathic programs had the lowest (23 of 55 programs, 42 percent). Of programs that reported handheld computer use, 45 percent had required handheld computer applications that are used uniformly by all users. Funding for handheld computers and related applications was non-budgeted in 76percent of the programs in which handheld computers were used. In programs providing a budget for handheld computers, the average annual budget per user was $461.58. Interested faculty or residents, rather than computer information services personnel, performed upkeep and maintenance of handheld computers in 72 percent of the programs in which the computers are used. In addition to the installed calendar, memo pad, and address book, the most common clinical uses of handheld computers in the programs were as medication reference tools, electronic textbooks, and clinical computational or calculator-type programs. Conclusions: Handheld computers are widely used in family practice residency programs in the United States. Although handheld computers were designed as electronic organizers, in family practice residencies they are used as medication reference tools, electronic textbooks, and clinical computational programs and to track activities that were previously associated with desktop database applications. PMID:11751806

Generic, Type-Safe and Object Oriented Computer Algebra Software

NASA Astrophysics Data System (ADS)

Kredel, Heinz; Jolly, Raphael

Advances in computer science, in particular object oriented programming, and software engineering have had little practical impact on computer algebra systems in the last 30 years. The software design of existing systems is still dominated by ad-hoc memory management, weakly typed algorithm libraries and proprietary domain specific interactive expression interpreters. We discuss a modular approach to computer algebra software: usage of state-of-the-art memory management and run-time systems (e.g. JVM) usage of strongly typed, generic, object oriented programming languages (e.g. Java) and usage of general purpose, dynamic interactive expression interpreters (e.g. Python) To illustrate the workability of this approach, we have implemented and studied computer algebra systems in Java and Scala. In this paper we report on the current state of this work by presenting new examples.

Fast Virtual Fractional Flow Reserve Based Upon Steady-State Computational Fluid Dynamics Analysis: Results From the VIRTU-Fast Study.

PubMed

Morris, Paul D; Silva Soto, Daniel Alejandro; Feher, Jeroen F A; Rafiroiu, Dan; Lungu, Angela; Varma, Susheel; Lawford, Patricia V; Hose, D Rodney; Gunn, Julian P

2017-08-01

Fractional flow reserve (FFR)-guided percutaneous intervention is superior to standard assessment but remains underused. The authors have developed a novel "pseudotransient" analysis protocol for computing virtual fractional flow reserve (vFFR) based upon angiographic images and steady-state computational fluid dynamics. This protocol generates vFFR results in 189 s (cf >24 h for transient analysis) using a desktop PC, with <1% error relative to that of full-transient computational fluid dynamics analysis. Sensitivity analysis demonstrated that physiological lesion significance was influenced less by coronary or lesion anatomy (33%) and more by microvascular physiology (59%). If coronary microvascular resistance can be estimated, vFFR can be accurately computed in less time than it takes to make invasive measurements.

Theoretical Interpretation of the Fluorescence Spectra of Toluene and P- Cresol

DTIC Science & Technology

1994-07-01

NUMBER OF PAGES Toluene Geometrica 25 p-Cresol Fluorescence Is. PRICE CODE Spectra 17. SECURITY CLASSIFICATION 13. SECURITY CLASSIFICATION 19...State Frequencies of Toluene ................ 19 6 Computed and exp" Ground State Frequencies of p-Cresol ............... 20 7 Correction Factors for...Computed Ground State Vibrational Frequencies ....... 21 8 Computed and Corrected Excited State Frequencies of Toluene ............. 22 9 Computed and

Positron Computed Tomography: Current State, Clinical Results and Future Trends

DOE R&D Accomplishments Database

Schelbert, H. R.; Phelps, M. E.; Kuhl, D. E.

1980-09-01

An overview is presented of positron computed tomography: its advantages over single photon emission tomography, its use in metabolic studies of the heart and chemical investigation of the brain, and future trends. (ACR)

Comparing computer adaptive and curriculum-based measures of math in progress monitoring.

PubMed

Shapiro, Edward S; Dennis, Minyi Shih; Fu, Qiong

2015-12-01

The purpose of the study was to compare the use of a Computer Adaptive Test and Curriculum-Based Measurement in the assessment of mathematics. This study also investigated the degree to which slope or rate of change predicted student outcomes on the annual state assessment of mathematics above and beyond scores of single point screening assessments (i.e., the computer adaptive test or the CBM assessment just before the administration of the state assessment). Repeated measurement of mathematics once per month across a 7-month period using a Computer Adaptive Test (STAR-Math) and Curriculum-Based Measurement (CBM, AIMSweb Math Computation, AIMSweb Math Concepts/Applications) was collected for a maximum total of 250 third, fourth, and fifth grade students. Results showed STAR-Math in all 3 grades and AIMSweb Math Concepts/Applications in the third and fifth grades had primarily linear growth patterns in mathematics. AIMSweb Math Computation in all grades and AIMSweb Math Concepts/Applications in Grade 4 had decelerating positive trends. Predictive validity evidence showed the strongest relationships were between STAR-Math and outcomes for third and fourth grade students. The blockwise multiple regression by grade revealed that slopes accounted for only a very small proportion of additional variance above and beyond what was explained by the scores obtained on a single point of assessment just prior to the administration of the state assessment. (c) 2015 APA, all rights reserved).

Adiabatic Quantum Computation with Neutral Cesium

NASA Astrophysics Data System (ADS)

Hankin, Aaron; Parazzoli, L.; Chou, Chin-Wen; Jau, Yuan-Yu; Burns, George; Young, Amber; Kemme, Shanalyn; Ferdinand, Andrew; Biedermann, Grant; Landahl, Andrew; Ivan H. Deutsch Collaboration; Mark Saffman Collaboration

2013-05-01

We are implementing a new platform for adiabatic quantum computation (AQC) based on trapped neutral atoms whose coupling is mediated by the dipole-dipole interactions of Rydberg states. Ground state cesium atoms are dressed by laser fields in a manner conditional on the Rydberg blockade mechanism, thereby providing the requisite entangling interactions. As a benchmark we study a Quadratic Unconstrained Binary Optimization (QUBO) problem whose solution is found in the ground state spin configuration of an Ising-like model. University of New Mexico: Ivan H. Deutsch, Tyler Keating, Krittika Goyal.

Masses and Regge trajectories of triply heavy Ω_{ccc} and Ω_{bbb} baryons

NASA Astrophysics Data System (ADS)

Shah, Zalak; Rai, Ajay Kumar

2017-10-01

The excited state masses of triply charm and triply bottom Ω baryons are exhibited in the present study. The masses are computed for 1 S-5 S, 1 P-5 P, 1 D-4 D and 1 F-2 F states in the Hypercentral Constituent Quark Model (hCQM) with the hyper Coulomb plus linear potential. The triply charm/bottom baryon masses are experimentally unknown so that the Regge trajectories are plotted using computed masses to assign the quantum numbers of these unknown states.

The state of ergonomics for mobile computing technology.

PubMed

Dennerlein, Jack T

2015-01-01

Because mobile computing technologies, such as notebook computers, smart mobile phones, and tablet computers afford users many different configurations through their intended mobility, there is concern about their effects on musculoskeletal pain and a need for usage recommendations. Therefore the main goal of this paper to determine which best practices surrounding the use of mobile computing devices can be gleaned from current field and laboratory studies of mobile computing devices. An expert review was completed. Field studies have documented various user configurations, which often include non-neutral postures, that users adopt when using mobile technology, along with some evidence suggesting that longer duration of use is associated with more discomfort. It is therefore prudent for users to take advantage of their mobility and not get stuck in any given posture for too long. The use of accessories such as appropriate cases or riser stands, as well as external keyboards and pointing devices, can also improve postures and comfort. Overall, the state of ergonomics for mobile technology is a work in progress and there are more research questions to be addressed.

Digital computer operation of a nuclear reactor

DOEpatents

Colley, R.W.

1982-06-29

A method is described for the safe operation of a complex system such as a nuclear reactor using a digital computer. The computer is supplied with a data base containing a list of the safe state of the reactor and a list of operating instructions for achieving a safe state when the actual state of the reactor does not correspond to a listed safe state, the computer selects operating instructions to return the reactor to a safe state.

Digital computer operation of a nuclear reactor

DOEpatents

Colley, Robert W.

1984-01-01

A method is described for the safe operation of a complex system such as a nuclear reactor using a digital computer. The computer is supplied with a data base containing a list of the safe state of the reactor and a list of operating instructions for achieving a safe state when the actual state of the reactor does not correspond to a listed safe state, the computer selects operating instructions to return the reactor to a safe state.

The dynamics of discrete-time computation, with application to recurrent neural networks and finite state machine extraction.

PubMed

Casey, M

1996-08-15

Recurrent neural networks (RNNs) can learn to perform finite state computations. It is shown that an RNN performing a finite state computation must organize its state space to mimic the states in the minimal deterministic finite state machine that can perform that computation, and a precise description of the attractor structure of such systems is given. This knowledge effectively predicts activation space dynamics, which allows one to understand RNN computation dynamics in spite of complexity in activation dynamics. This theory provides a theoretical framework for understanding finite state machine (FSM) extraction techniques and can be used to improve training methods for RNNs performing FSM computations. This provides an example of a successful approach to understanding a general class of complex systems that has not been explicitly designed, e.g., systems that have evolved or learned their internal structure.

Qudit quantum computation on matrix product states with global symmetry

NASA Astrophysics Data System (ADS)

Wang, Dongsheng; Stephen, David; Raussendorf, Robert

Resource states that contain nontrivial symmetry-protected topological order are identified for universal measurement-based quantum computation. Our resource states fall into two classes: one as the qudit generalizations of the qubit cluster state, and the other as the higher-symmetry generalizations of the spin-1 Affleck-Kennedy-Lieb-Tasaki (AKLT) state, namely, with unitary, orthogonal, or symplectic symmetry. The symmetry in cluster states protects information propagation (identity gate), while the higher symmetry in AKLT-type states enables nontrivial gate computation. This work demonstrates a close connection between measurement-based quantum computation and symmetry-protected topological order.

Qudit quantum computation on matrix product states with global symmetry

NASA Astrophysics Data System (ADS)

Wang, Dong-Sheng; Stephen, David T.; Raussendorf, Robert

2017-03-01

Resource states that contain nontrivial symmetry-protected topological order are identified for universal single-qudit measurement-based quantum computation. Our resource states fall into two classes: one as the qudit generalizations of the one-dimensional qubit cluster state, and the other as the higher-symmetry generalizations of the spin-1 Affleck-Kennedy-Lieb-Tasaki (AKLT) state, namely, with unitary, orthogonal, or symplectic symmetry. The symmetry in cluster states protects information propagation (identity gate), while the higher symmetry in AKLT-type states enables nontrivial gate computation. This work demonstrates a close connection between measurement-based quantum computation and symmetry-protected topological order.

Computational solution of atmospheric chemistry problems

NASA Technical Reports Server (NTRS)

Jafri, J.; Ake, R. L.

1986-01-01

Extensive studies were performed on problems of interest in atmospheric chemistry. In addition to several minor projects, four major projects were performed and described (theoretical studies of ground and low-lying excited states of ClO2; ground and excited state potential energy surfaces of the methyl peroxy radical; electronic states ot the FO radical; and theoretical studies S02 (H2O) (sub n)).

Assisting Adult Higher Education via Personal Computer: Technology and Distance Education.

ERIC Educational Resources Information Center

Spradley, Evelyn

1993-01-01

Thomas Edison State College (New Jersey) has developed a computer-assisted distance learning system to make undergraduate study more accessible, efficient, and effective for nontraditional students. The three main components: an infrastructure to provide varied technical services; an independent study course system; and diagnostic, online pretests…

Development of Hybrid Computer Programs for AAFSS/COBRA/COIN Weapons Effectiveness Studies. Volume I. Simulating Aircraft Maneuvers and Weapon Firing Runs.

DTIC Science & Technology

for the game. Subsequent duels , flown with single armed escorts, calculated reduction in losses and damage states. For the study, hybrid computer...6) a duel between a ground weapon, armed escort, and formation of lift aircraft. (Author)

Novel schemes for measurement-based quantum computation.

PubMed

Gross, D; Eisert, J

2007-06-01

We establish a framework which allows one to construct novel schemes for measurement-based quantum computation. The technique develops tools from many-body physics-based on finitely correlated or projected entangled pair states-to go beyond the cluster-state based one-way computer. We identify resource states radically different from the cluster state, in that they exhibit nonvanishing correlations, can be prepared using nonmaximally entangling gates, or have very different local entanglement properties. In the computational models, randomness is compensated in a different manner. It is shown that there exist resource states which are locally arbitrarily close to a pure state. We comment on the possibility of tailoring computational models to specific physical systems.

Computational Investigation of the Geometrical and Electronic Structures of VGen-/0 (n = 1-4) Clusters by Density Functional Theory and Multiconfigurational CASSCF/CASPT2 Method.

PubMed

Tran, Van Tan; Nguyen, Minh Thao; Tran, Quoc Tri

2017-10-12

Density functional theory and the multiconfigurational CASSCF/CASPT2 method have been employed to study the low-lying states of VGe n -/0 (n = 1-4) clusters. For VGe -/0 and VGe 2 -/0 clusters, the relative energies and geometrical structures of the low-lying states are reported at the CASSCF/CASPT2 level. For the VGe 3 -/0 and VGe 4 -/0 clusters, the computational results show that due to the large contribution of the Hartree-Fock exact exchange, the hybrid B3LYP, B3PW91, and PBE0 functionals overestimate the energies of the high-spin states as compared to the pure GGA BP86 and PBE functionals and the CASPT2 method. On the basis of the pure GGA BP86 and PBE functionals and the CASSCF/CASPT2 results, the ground states of anionic and neutral clusters are defined, the relative energies of the excited states are computed, and the electron detachment energies of the anionic clusters are evaluated. The computational results are employed to give new assignments for all features in the photoelectron spectra of VGe 3 - and VGe 4 - clusters.

Computer Series, 101: Accurate Equations of State in Computational Chemistry Projects.

ERIC Educational Resources Information Center

Albee, David; Jones, Edward

1989-01-01

Discusses the use of computers in chemistry courses at the United States Military Academy. Provides two examples of computer projects: (1) equations of state, and (2) solving for molar volume. Presents BASIC and PASCAL listings for the second project. Lists 10 applications for physical chemistry. (MVL)

Markov reward processes

NASA Technical Reports Server (NTRS)

Smith, R. M.

1991-01-01

Numerous applications in the area of computer system analysis can be effectively studied with Markov reward models. These models describe the behavior of the system with a continuous-time Markov chain, where a reward rate is associated with each state. In a reliability/availability model, upstates may have reward rate 1 and down states may have reward rate zero associated with them. In a queueing model, the number of jobs of certain type in a given state may be the reward rate attached to that state. In a combined model of performance and reliability, the reward rate of a state may be the computational capacity, or a related performance measure. Expected steady-state reward rate and expected instantaneous reward rate are clearly useful measures of the Markov reward model. More generally, the distribution of accumulated reward or time-averaged reward over a finite time interval may be determined from the solution of the Markov reward model. This information is of great practical significance in situations where the workload can be well characterized (deterministically, or by continuous functions e.g., distributions). The design process in the development of a computer system is an expensive and long term endeavor. For aerospace applications the reliability of the computer system is essential, as is the ability to complete critical workloads in a well defined real time interval. Consequently, effective modeling of such systems must take into account both performance and reliability. This fact motivates our use of Markov reward models to aid in the development and evaluation of fault tolerant computer systems.

"SMART": A Compact and Handy FORTRAN Code for the Physics of Stellar Atmospheres

NASA Astrophysics Data System (ADS)

Sapar, A.; Poolamäe, R.

2003-01-01

A new computer code SMART (Spectra from Model Atmospheres by Radiative Transfer) for computing the stellar spectra, forming in plane-parallel atmospheres, has been compiled by us and A. Aret. To guarantee wide compatibility of the code with shell environment, we chose FORTRAN-77 as programming language and tried to confine ourselves to common part of its numerous versions both in WINDOWS and LINUX. SMART can be used for studies of several processes in stellar atmospheres. The current version of the programme is undergoing rapid changes due to our goal to elaborate a simple, handy and compact code. Instead of linearisation (being a mathematical method of recurrent approximations) we propose to use the physical evolutionary changes or in other words relaxation of quantum state populations rates from LTE to NLTE has been studied using small number of NLTE states. This computational scheme is essentially simpler and more compact than the linearisation. This relaxation scheme enables using instead of the Λ-iteration procedure a physically changing emissivity (or the source function) which incorporates in itself changing Menzel coefficients for NLTE quantum state populations. However, the light scattering on free electrons is in the terms of Feynman graphs a real second-order quantum process and cannot be reduced to consequent processes of absorption and emission as in the case of radiative transfer in spectral lines. With duly chosen input parameters the code SMART enables computing radiative acceleration to the matter of stellar atmosphere in turbulence clumps. This also enables to connect the model atmosphere in more detail with the problem of the stellar wind triggering. Another problem, which has been incorporated into the computer code SMART, is diffusion of chemical elements and their isotopes in the atmospheres of chemically peculiar (CP) stars due to usual radiative acceleration and the essential additional acceleration generated by the light-induced drift. As a special case, using duly chosen pixels on the stellar disk, the spectrum of rotating star can be computed. No instrumental broadening has been incorporated in the code of SMART. To facilitate study of stellar spectra, a GUI (Graphical User Interface) with selection of labels by ions has been compiled to study the spectral lines of different elements and ions in the computed emergent flux. An amazing feature of SMART is that its code is very short: it occupies only 4 two-sided two-column A4 sheets in landscape format. In addition, if well commented, it is quite easily readable and understandable. We have used the tactics of writing the comments on the right-side margin (columns starting from 73). Such short code has been composed widely using the unified input physics (for example the ionisation cross-sections for bound-free transitions and the electron and ion collision rates). As current restriction to the application area of the present version of the SMART is that molecules are since ignored. Thus, it can be used only for luke and hot stellar atmospheres. In the computer code we have tried to avoid bulky often over-optimised methods, primarily meant to spare the time of computations. For instance, we compute the continuous absorption coefficient at every wavelength. Nevertheless, during an hour by the personal computer in our disposal AMD Athlon XP 1700+, 512MB DDRAM) a stellar spectrum with spectral step resolution λ / dλ = 3D100,000 for spectral interval 700 -- 30,000 Å is computed. The model input data and the line data used by us are both the ones computed and compiled by R. Kurucz. In order to follow presence and representability of quantum states and to enumerate them for NLTE studies a C++ code, transforming the needed data to the LATEX version, has been compiled. Thus we have composed a quantum state list for all neutrals and ions in the Kurucz file 'gfhyperall.dat'. The list enables more adequately to compose the concept of super-states, including partly correlating super-states. We are grateful to R. Kurucz for making available by CD-ROMs and Internet his computer codes ATLAS and SYNTHE used by us as a starting point in composing of the new computer code. We are also grateful to Estonian Science Foundation for grant ESF-4701.

Meta-analysis of the effectiveness of computer-based laboratory versus traditional hands-on laboratory in college and pre-college science instructions

NASA Astrophysics Data System (ADS)

Onuoha, Cajetan O.

The purpose of this research study was to determine the overall effectiveness of computer-based laboratory compared with the traditional hands-on laboratory for improving students' science academic achievement and attitudes towards science subjects at the college and pre-college levels of education in the United States. Meta-analysis was used to synthesis the findings from 38 primary research studies conducted and/or reported in the United States between 1996 and 2006 that compared the effectiveness of computer-based laboratory with the traditional hands-on laboratory on measures related to science academic achievements and attitudes towards science subjects. The 38 primary research studies, with total subjects of 3,824 generated a total of 67 weighted individual effect sizes that were used in this meta-analysis. The study found that computer-based laboratory had small positive effect sizes over the traditional hands-on laboratory (ES = +0.26) on measures related to students' science academic achievements and attitudes towards science subjects (ES = +0.22). It was also found that computer-based laboratory produced more significant effects on physical science subjects compared to biological sciences (ES = +0.34, +0.17).

Study to develop techniques for a self-organizing computer

NASA Technical Reports Server (NTRS)

Schaffner, M. R.

1972-01-01

The main emphasis has been on the programming language for a self organizing computer. An example of programming with the language of finite state machines is presented in a real time processing for weather radars.

Soft drink effects on sensorimotor rhythm brain computer interface performance and resting-state spectral power.

PubMed

Mundahl, John; Jianjun Meng; He, Jeffrey; Bin He

2016-08-01

Brain-computer interface (BCI) systems allow users to directly control computers and other machines by modulating their brain waves. In the present study, we investigated the effect of soft drinks on resting state (RS) EEG signals and BCI control. Eight healthy human volunteers each participated in three sessions of BCI cursor tasks and resting state EEG. During each session, the subjects drank an unlabeled soft drink with either sugar, caffeine, or neither ingredient. A comparison of resting state spectral power shows a substantial decrease in alpha and beta power after caffeine consumption relative to control. Despite attenuation of the frequency range used for the control signal, caffeine average BCI performance was the same as control. Our work provides a useful characterization of caffeine, the world's most popular stimulant, on brain signal frequencies and their effect on BCI performance.

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

NASA Astrophysics Data System (ADS)

Debernardi, Alberto; Fanciulli, Marco

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

Computer-Detected Attention Affects Foreign Language Listening but Not Reading Performance.

PubMed

Lee, Shu-Ping

2016-08-01

No quantitative study has explored the influence of attention on learning English as a foreign language (EFL). This study investigated whether computer-detected attention is associated with EFL reading and listening and reading and listening anxiety. Traditional paper-based English tests used as entrance examinations and tests of general trait anxiety, reading, listening, reading test state anxiety, and listening test state anxiety were administered in 252 Taiwan EFL college students who were divided into High Attention (Conners' Continuous Performance Test, CPT < 50) and Low Attention (CPT ≥ 50) groups. No differences were found between the two groups for traditional paper-based English tests, trait anxieties, general English reading anxiety scales, and general English listening anxiety scales. The Low Attention group had higher test state anxiety and lower listening test scores than the High Attention group, but not in reading. State anxiety during listening tests for EFL students with computer-detected low attention tendency was elevated and their EFL listening performance was affected, but those differences were not found in reading. © The Author(s) 2016.

State-of-the-art thermochemical and kinetic computations for astrochemical complex organic molecules: formamide formation in cold interstellar clouds as a case study

PubMed Central

Vazart, Fanny; Calderini, Danilo; Puzzarini, Cristina; Skouteris, Dimitrios

2017-01-01

We propose an integrated computational strategy aimed at providing reliable thermochemical and kinetic information on the formation processes of astrochemical complex organic molecules. The approach involves state-of-the-art quantum-mechanical computations, second-order vibrational perturbation theory, and kinetic models based on capture and transition state theory together with the master equation approach. Notably, tunneling, quantum reflection, and leading anharmonic contributions are accounted for in our model. Formamide has been selected as a case study in view of its interest as a precursor in the abiotic amino acid synthesis. After validation of the level of theory chosen for describing the potential energy surface, we have investigated several pathways of the OH+CH2NH and NH2+HCHO reaction channels. Our results indicate that both reaction channels are essentially barrier-less (in the sense that all relevant transition states lie below or only marginally above the reactants) and can, therefore, occur under the low temperature conditions of interstellar objects provided that tunneling is taken into the proper account. PMID:27689448

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

NASA Astrophysics Data System (ADS)

Dias, Cristiano; Mahmoudinobar, Farbod; Su, Zhaoqian

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

Toward integration of in vivo molecular computing devices: successes and challenges

PubMed Central

Hayat, Sikander; Hinze, Thomas

2008-01-01

The computing power unleashed by biomolecule based massively parallel computational units has been the focus of many interdisciplinary studies that couple state of the art ideas from mathematical logic, theoretical computer science, bioengineering, and nanotechnology to fulfill some computational task. The output can influence, for instance, release of a drug at a specific target, gene expression, cell population, or be a purely mathematical entity. Analysis of the results of several studies has led to the emergence of a general set of rules concerning the implementation and optimization of in vivo computational units. Taking two recent studies on in vivo computing as examples, we discuss the impact of mathematical modeling and simulation in the field of synthetic biology and on in vivo computing. The impact of the emergence of gene regulatory networks and the potential of proteins acting as “circuit wires” on the problem of interconnecting molecular computing device subunits is also highlighted. PMID:19404433

Kinetics and dynamics of near-resonant vibrational energy transfer in gas ensembles of atmospheric interest

NASA Astrophysics Data System (ADS)

McCaffery, Anthony J.

2018-03-01

This study of near-resonant, vibration-vibration (V-V) gas-phase energy transfer in diatomic molecules uses the theoretical/computational method, of Marsh & McCaffery (Marsh & McCaffery 2002 J. Chem. Phys. 117, 503 (doi:10.1063/1.1489998)) The method uses the angular momentum (AM) theoretical formalism to compute quantum-state populations within the component molecules of large, non-equilibrium, gas mixtures as the component species proceed to equilibration. Computed quantum-state populations are displayed in a number of formats that reveal the detailed mechanism of the near-resonant V-V process. Further, the evolution of quantum-state populations, for each species present, may be followed as the number of collision cycles increases, displaying the kinetics of evolution for each quantum state of the ensemble's molecules. These features are illustrated for ensembles containing vibrationally excited N2 in H2, O2 and N2 initially in their ground states. This article is part of the theme issue `Modern theoretical chemistry'.

Analysis of a Multi-Fidelity Surrogate for Handling Real Gas Equations of State

NASA Astrophysics Data System (ADS)

Ouellet, Frederick; Park, Chanyoung; Rollin, Bertrand; Balachandar, S.

2017-06-01

The explosive dispersal of particles is a complex multiphase and multi-species fluid flow problem. In these flows, the detonation products of the explosive must be treated as real gas while the ideal gas equation of state is used for the surrounding air. As the products expand outward from the detonation point, they mix with ambient air and create a mixing region where both state equations must be satisfied. One of the most accurate, yet computationally expensive, methods to handle this problem is an algorithm that iterates between both equations of state until pressure and thermal equilibrium are achieved inside of each computational cell. This work aims to use a multi-fidelity surrogate model to replace this process. A Kriging model is used to produce a curve fit which interpolates selected data from the iterative algorithm using Bayesian statistics. We study the model performance with respect to the iterative method in simulations using a finite volume code. The model's (i) computational speed, (ii) memory requirements and (iii) computational accuracy are analyzed to show the benefits of this novel approach. Also, optimizing the combination of model accuracy and computational speed through the choice of sampling points is explained. This work was supported by the U.S. Department of Energy, National Nuclear Security Administration, Advanced Simulation and Computing Program as a Cooperative Agreement under the Predictive Science Academic Alliance Program under Contract No. DE-NA0002378.

Student and Instructor Perceptions of the Usefulness of Computer-Based Microworlds in Supporting the Teaching and Assessment of Computer Networking Skills: An Exploratory Study

ERIC Educational Resources Information Center

Dabbagh, Nada; Beattie, Mark

2010-01-01

Skill shortages in the area of computer network troubleshooting are becoming increasingly acute. According to research sponsored by Cisco's Learning Institute, the demand for professionals with computer networking skills in the United States and Canada will outpace the supply of workers with those skills by an average of eight percent per year…

The Impact of Technological Language Anxiety on Adults Learning to Use Computers, in Esan West L.G.A. of Edo State, Nigeria

ERIC Educational Resources Information Center

Olusi, F. I.; Asokhia, M. O.; Longe, B. O.

2009-01-01

The importance of studying what affects adult learners and the use computer is motivated by the fact that technological innovations are being churned out in geometrical progression in the 21st century. Not to be computer literate is to be in the realm of darkness. Despite the popularity of computer training some problems still inhibit adults in…

Quantum Vertex Model for Reversible Classical Computing

NASA Astrophysics Data System (ADS)

Chamon, Claudio; Mucciolo, Eduardo; Ruckenstein, Andrei; Yang, Zhicheng

We present a planar vertex model that encodes the result of a universal reversible classical computation in its ground state. The approach involves Boolean variables (spins) placed on links of a two-dimensional lattice, with vertices representing logic gates. Large short-ranged interactions between at most two spins implement the operation of each gate. The lattice is anisotropic with one direction corresponding to computational time, and with transverse boundaries storing the computation's input and output. The model displays no finite temperature phase transitions, including no glass transitions, independent of circuit. The computational complexity is encoded in the scaling of the relaxation rate into the ground state with the system size. We use thermal annealing and a novel and more efficient heuristic \\x9Dannealing with learning to study various computational problems. To explore faster relaxation routes, we construct an explicit mapping of the vertex model into the Chimera architecture of the D-Wave machine, initiating a novel approach to reversible classical computation based on quantum annealing.

[HYGIENIC REGULATION OF THE USE OF ELECTRONIC EDUCATIONAL RESOURCES IN THE MODERN SCHOOL].

PubMed

Stepanova, M I; Aleksandrova, I E; Sazanyuk, Z I; Voronova, B Z; Lashneva, L P; Shumkova, T V; Berezina, N O

2015-01-01

We studied the effect of academic studies with the use a notebook computer and interactive whiteboard on the functional state of an organism of schoolchildren. Using a complex of hygienic and physiological methods of the study we established that regulation of the computer activity of students must take into account not only duration but its intensity either. Design features of a notebook computer were shown both to impede keeping the optimal working posture in primary school children and increase the risk offormation of disorders of vision and musculoskeletal system. There were established the activating influence of the interactive whiteboard on performance activities and favorable dynamics of indices of the functional state of the organism of students under keeping optimal density of the academic study and the duration of its use. There are determined safety regulations of the work of schoolchildren with electronic resources in the educational process.

Using an Interactive Computer Program to Communicate With the Wilderness Visitor

Treesearch

David W. Harmon

1992-01-01

The Bureau of Land Management, Oregon State Office, identified a need for a tool to communicate with wilderness visitors, managers, and decisionmakers regarding wilderness values and existing resource information in 87 wilderness study areas. An interactive computer program was developed using a portable Macintosh computer, a touch screen monitor, and laser disk player...

Role of Computers in Educating Young Children: U.S. and Japanese Teachers' Perspectives

ERIC Educational Resources Information Center

Joshi, Arti; Pan, Alex; Murakami, Masaru; Narayanan, Shankar

2010-01-01

This study was conducted with kindergarten teachers in the United States and Japan with respect to their beliefs about the role of computers in educating young children. Overall findings indicated significant differences in responses of teachers in the two countries. Generally, U.S. teachers had a more positive attitude toward computers in…

A Year in the Life: Two Seventh Grade Teachers Implement One-to-One Computing

ERIC Educational Resources Information Center

Garthwait, Abigail; Weller, Herman G.

2005-01-01

Maine was the first state to put laptops in the hands of an entire grade of students. This interpretive case study of two middle school science-math teachers was driven by the general question: Given ubiquitous computing, how do teachers use computers in constructing curriculum and delivering instruction? Specifically, the researchers sought to…

Computer versus Paper-Based Reading: A Case Study in English Language Teaching Context

ERIC Educational Resources Information Center

Solak, Ekrem

2014-01-01

This research aims to determine the preference of prospective English teachers in performing computer and paper-based reading tasks and to what extent computer and paper-based reading influence their reading speed, accuracy and comprehension. The research was conducted at a State run University, English Language Teaching Department in Turkey. The…

Student and Teacher Success: The Impact of Computers in Primary Grades.

ERIC Educational Resources Information Center

Drexler, Nancy Gadzuk; And Others

This paper discusses the impact of computers on student learning as reported by teachers participating in a study of a computer-based language arts instructional program for the early elementary grades--the Apple Learning Series: Early Language (ALS-EL). Although they found the program difficult to evaluate, some teachers stated that the ALS-EL…

Reading Teachers' Beliefs and Utilization of Computer and Technology: A Case Study

ERIC Educational Resources Information Center

Remetio, Jessica Espinas

2014-01-01

Many researchers believe that computers have the ability to help improve the reading skills of students. In an effort to improve the poor reading scores of students on state tests, as well as improve students' overall academic performance, computers and other technologies have been installed in Frozen Bay School classrooms. As the success of these…

Experimental Demonstration of Fault-Tolerant State Preparation with Superconducting Qubits.

PubMed

Takita, Maika; Cross, Andrew W; Córcoles, A D; Chow, Jerry M; Gambetta, Jay M

2017-11-03

Robust quantum computation requires encoding delicate quantum information into degrees of freedom that are hard for the environment to change. Quantum encodings have been demonstrated in many physical systems by observing and correcting storage errors, but applications require not just storing information; we must accurately compute even with faulty operations. The theory of fault-tolerant quantum computing illuminates a way forward by providing a foundation and collection of techniques for limiting the spread of errors. Here we implement one of the smallest quantum codes in a five-qubit superconducting transmon device and demonstrate fault-tolerant state preparation. We characterize the resulting code words through quantum process tomography and study the free evolution of the logical observables. Our results are consistent with fault-tolerant state preparation in a protected qubit subspace.

New Frontiers for Applications of Thermal Infrared Imaging Devices: Computational Psychopshysiology in the Neurosciences

PubMed Central

Cardone, Daniela; Merla, Arcangelo

2017-01-01

Thermal infrared imaging has been proposed, and is now used, as a tool for the non-contact and non-invasive computational assessment of human autonomic nervous activity and psychophysiological states. Thanks to a new generation of high sensitivity infrared thermal detectors and the development of computational models of the autonomic control of the facial cutaneous temperature, several autonomic variables can be computed through thermal infrared imaging, including localized blood perfusion rate, cardiac pulse rate, breath rate, sudomotor and stress responses. In fact, all of these parameters impact on the control of the cutaneous temperature. The physiological information obtained through this approach, could then be used to infer about a variety of psychophysiological or emotional states, as proved by the increasing number of psychophysiology or neurosciences studies that use thermal infrared imaging. This paper presents a review of the principal achievements of thermal infrared imaging in computational psychophysiology, focusing on the capability of the technique for providing ubiquitous and unwired monitoring of psychophysiological activity and affective states. It also presents a summary on the modern, up-to-date infrared sensors technology. PMID:28475155

New Frontiers for Applications of Thermal Infrared Imaging Devices: Computational Psychopshysiology in the Neurosciences.

PubMed

Cardone, Daniela; Merla, Arcangelo

2017-05-05

Thermal infrared imaging has been proposed, and is now used, as a tool for the non-contact and non-invasive computational assessment of human autonomic nervous activity and psychophysiological states. Thanks to a new generation of high sensitivity infrared thermal detectors and the development of computational models of the autonomic control of the facial cutaneous temperature, several autonomic variables can be computed through thermal infrared imaging, including localized blood perfusion rate, cardiac pulse rate, breath rate, sudomotor and stress responses. In fact, all of these parameters impact on the control of the cutaneous temperature. The physiological information obtained through this approach, could then be used to infer about a variety of psychophysiological or emotional states, as proved by the increasing number of psychophysiology or neurosciences studies that use thermal infrared imaging. This paper presents a review of the principal achievements of thermal infrared imaging in computational psychophysiology, focusing on the capability of the technique for providing ubiquitous and unwired monitoring of psychophysiological activity and affective states. It also presents a summary on the modern, up-to-date infrared sensors technology.

Approximating local observables on projected entangled pair states

NASA Astrophysics Data System (ADS)

Schwarz, M.; Buerschaper, O.; Eisert, J.

2017-06-01

Tensor network states are for good reasons believed to capture ground states of gapped local Hamiltonians arising in the condensed matter context, states which are in turn expected to satisfy an entanglement area law. However, the computational hardness of contracting projected entangled pair states in two- and higher-dimensional systems is often seen as a significant obstacle when devising higher-dimensional variants of the density-matrix renormalization group method. In this work, we show that for those projected entangled pair states that are expected to provide good approximations of such ground states of local Hamiltonians, one can compute local expectation values in quasipolynomial time. We therefore provide a complexity-theoretic justification of why state-of-the-art numerical tools work so well in practice. We finally turn to the computation of local expectation values on quantum computers, providing a meaningful application for a small-scale quantum computer.

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

PubMed

Xiao, Yi; Chen, Changjun; He, Yi

2009-06-22

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

A Study of Cooperative, Networking, and Computer Activities in Southwestern Libraries.

ERIC Educational Resources Information Center

Corbin, John

The Southwestern Library Association (SWLA) conducted an inventory and study of the SWLA libraries in cooperative, network, and computer activities to collect data for use in planning future activities and in minimizing duplication of efforts. Questionnaires were mailed to 2,060 academic, public, and special libraries in the six SWLA states.…

Manned systems utilization analysis (study 2.1). Volume 4: Program manual and users guide for the LOVES computer code

NASA Technical Reports Server (NTRS)

Wray, S. T., Jr.

1975-01-01

Information necessary to use the LOVES computer program in its existing state or to modify the program to include studies not properly handled by the basic model is provided. A users guide, a programmers manual, and several supporting appendices are included.

Effective Teacher Qualities from International Mathematics, Science, and Computer Teachers' Perspectives

ERIC Educational Resources Information Center

Sahin, Alpaslan; Adiguzel, Tufan

2014-01-01

The purpose of this study is to investigate how international teachers, who were from overseas but taught in the United States, rate effective teacher qualities in three domains; personal, professional, and classroom management skills. The study includes 130 international mathematics, science, and computer teachers who taught in a multi-school…

Hybrid computers and simulation languages in the study of dynamics of continuous systems

NASA Technical Reports Server (NTRS)

Acaccia, G. M.; Lucifredi, A. L.

1970-01-01

A comparison is presented of the use of hybrid computers and simulation languages as a means of studying the behavior of dynamic systems. Both procedures are defined and their advantages and disadvantages at the present state of the art are discussed. Some comparison and evaluation criteria are presented.

ACCURATE CHEMICAL MASTER EQUATION SOLUTION USING MULTI-FINITE BUFFERS

PubMed Central

Cao, Youfang; Terebus, Anna; Liang, Jie

2016-01-01

The discrete chemical master equation (dCME) provides a fundamental framework for studying stochasticity in mesoscopic networks. Because of the multi-scale nature of many networks where reaction rates have large disparity, directly solving dCMEs is intractable due to the exploding size of the state space. It is important to truncate the state space effectively with quantified errors, so accurate solutions can be computed. It is also important to know if all major probabilistic peaks have been computed. Here we introduce the Accurate CME (ACME) algorithm for obtaining direct solutions to dCMEs. With multi-finite buffers for reducing the state space by O(n!), exact steady-state and time-evolving network probability landscapes can be computed. We further describe a theoretical framework of aggregating microstates into a smaller number of macrostates by decomposing a network into independent aggregated birth and death processes, and give an a priori method for rapidly determining steady-state truncation errors. The maximal sizes of the finite buffers for a given error tolerance can also be pre-computed without costly trial solutions of dCMEs. We show exactly computed probability landscapes of three multi-scale networks, namely, a 6-node toggle switch, 11-node phage-lambda epigenetic circuit, and 16-node MAPK cascade network, the latter two with no known solutions. We also show how probabilities of rare events can be computed from first-passage times, another class of unsolved problems challenging for simulation-based techniques due to large separations in time scales. Overall, the ACME method enables accurate and efficient solutions of the dCME for a large class of networks. PMID:27761104

Rapid State Space Modeling Tool for Rectangular Wing Aeroservoelastic Studies

NASA Technical Reports Server (NTRS)

Suh, Peter M.; Conyers, Howard J.; Mavris, Dimitri N.

2014-01-01

This paper introduces a modeling and simulation tool for aeroservoelastic analysis of rectangular wings with trailing edge control surfaces. The inputs to the code are planform design parameters such as wing span, aspect ratio and number of control surfaces. A doublet lattice approach is taken to compute generalized forces. A rational function approximation is computed. The output, computed in a few seconds, is a state space aeroservoelastic model which can be used for analysis and control design. The tool is fully parameterized with default information so there is little required interaction with the model developer. Although, all parameters can be easily modified if desired.The focus of this paper is on tool presentation, verification and validation. This process is carried out in stages throughout the paper. The rational function approximation is verified against computed generalized forces for a plate model. A model composed of finite element plates is compared to a modal analysis from commercial software and an independently conducted experimental ground vibration test analysis. Aeroservoelastic analysis is the ultimate goal of this tool. Therefore the flutter speed and frequency for a clamped plate are computed using V-g and V-f analysis. The computational results are compared to a previously published computational analysis and wind tunnel results for the same structure. Finally a case study of a generic wing model with a single control surface is presented. Verification of the state space model is presented in comparison to V-g and V-f analysis. This also includes the analysis of the model in response to a 1-cos gust.

Rapid State Space Modeling Tool for Rectangular Wing Aeroservoelastic Studies

NASA Technical Reports Server (NTRS)

Suh, Peter M.; Conyers, Howard J.; Mavris, Dimitri N.

2015-01-01

This paper introduces a modeling and simulation tool for aeroservoelastic analysis of rectangular wings with trailing-edge control surfaces. The inputs to the code are planform design parameters such as wing span, aspect ratio, and number of control surfaces. Using this information, the generalized forces are computed using the doublet-lattice method. Using Roger's approximation, a rational function approximation is computed. The output, computed in a few seconds, is a state space aeroservoelastic model which can be used for analysis and control design. The tool is fully parameterized with default information so there is little required interaction with the model developer. All parameters can be easily modified if desired. The focus of this paper is on tool presentation, verification, and validation. These processes are carried out in stages throughout the paper. The rational function approximation is verified against computed generalized forces for a plate model. A model composed of finite element plates is compared to a modal analysis from commercial software and an independently conducted experimental ground vibration test analysis. Aeroservoelastic analysis is the ultimate goal of this tool, therefore, the flutter speed and frequency for a clamped plate are computed using damping-versus-velocity and frequency-versus-velocity analysis. The computational results are compared to a previously published computational analysis and wind-tunnel results for the same structure. A case study of a generic wing model with a single control surface is presented. Verification of the state space model is presented in comparison to damping-versus-velocity and frequency-versus-velocity analysis, including the analysis of the model in response to a 1-cos gust.

Rapid State Space Modeling Tool for Rectangular Wing Aeroservoelastic Studies

NASA Technical Reports Server (NTRS)

Suh, Peter M.; Conyers, Howard Jason; Mavris, Dimitri N.

2015-01-01

This report introduces a modeling and simulation tool for aeroservoelastic analysis of rectangular wings with trailing-edge control surfaces. The inputs to the code are planform design parameters such as wing span, aspect ratio, and number of control surfaces. Using this information, the generalized forces are computed using the doublet-lattice method. Using Roger's approximation, a rational function approximation is computed. The output, computed in a few seconds, is a state space aeroservoelastic model which can be used for analysis and control design. The tool is fully parameterized with default information so there is little required interaction with the model developer. All parameters can be easily modified if desired. The focus of this report is on tool presentation, verification, and validation. These processes are carried out in stages throughout the report. The rational function approximation is verified against computed generalized forces for a plate model. A model composed of finite element plates is compared to a modal analysis from commercial software and an independently conducted experimental ground vibration test analysis. Aeroservoelastic analysis is the ultimate goal of this tool, therefore, the flutter speed and frequency for a clamped plate are computed using damping-versus-velocity and frequency-versus-velocity analysis. The computational results are compared to a previously published computational analysis and wind-tunnel results for the same structure. A case study of a generic wing model with a single control surface is presented. Verification of the state space model is presented in comparison to damping-versus-velocity and frequency-versus-velocity analysis, including the analysis of the model in response to a 1-cos gust.

Algorithms Bridging Quantum Computation and Chemistry

NASA Astrophysics Data System (ADS)

McClean, Jarrod Ryan

The design of new materials and chemicals derived entirely from computation has long been a goal of computational chemistry, and the governing equation whose solution would permit this dream is known. Unfortunately, the exact solution to this equation has been far too expensive and clever approximations fail in critical situations. Quantum computers offer a novel solution to this problem. In this work, we develop not only new algorithms to use quantum computers to study hard problems in chemistry, but also explore how such algorithms can help us to better understand and improve our traditional approaches. In particular, we first introduce a new method, the variational quantum eigensolver, which is designed to maximally utilize the quantum resources available in a device to solve chemical problems. We apply this method in a real quantum photonic device in the lab to study the dissociation of the helium hydride (HeH+) molecule. We also enhance this methodology with architecture specific optimizations on ion trap computers and show how linear-scaling techniques from traditional quantum chemistry can be used to improve the outlook of similar algorithms on quantum computers. We then show how studying quantum algorithms such as these can be used to understand and enhance the development of classical algorithms. In particular we use a tool from adiabatic quantum computation, Feynman's Clock, to develop a new discrete time variational principle and further establish a connection between real-time quantum dynamics and ground state eigenvalue problems. We use these tools to develop two novel parallel-in-time quantum algorithms that outperform competitive algorithms as well as offer new insights into the connection between the fermion sign problem of ground states and the dynamical sign problem of quantum dynamics. Finally we use insights gained in the study of quantum circuits to explore a general notion of sparsity in many-body quantum systems. In particular we use developments from the field of compressed sensing to find compact representations of ground states. As an application we study electronic systems and find solutions dramatically more compact than traditional configuration interaction expansions, offering hope to extend this methodology to challenging systems in chemical and material design.

Seismic vulnerability of Oregon state highway bridges : mitigation strategies to reduce major mobility risks.

DOT National Transportation Integrated Search

2009-11-01

The Oregon Department of Transportation and Portland State University evaluated the seismic : vulnerability of state highway bridges in western Oregon. The study used a computer program : called REDARS2 that simulated the damage to bridges within a t...

Theoretical studies of the electronic spectrum of tellurium monosulfide.

PubMed

Chattopadhyaya, Surya; Nath, Abhijit; Das, Kalyan Kumar

2013-08-01

Ab initio based multireference singles and doubles configuration interaction (MRDCI) study including spin-orbit coupling is carried out to explore the electronic structure and spectroscopic properties of tellurium monosulfide (TeS) molecule by employing relativistic effective core potentials (RECP) and suitable Gaussian basis sets of the constituent atoms. Potential energy curves correlating with the lowest and second dissociation limit are constructed and spectroscopic constants (T(e), r(e), and ω(e)) of several low-lying bound Λ-S electronic states up to 3.68 eV of energy are computed. The binding energies and electric dipole moments (μ(e)) of the ground and the low-lying excited Λ-S states are also computed. The effects of the spin-orbit coupling on the electronic spectrum of the species are studied in details and compared with the available data. The transition probabilities of some dipole-allowed and spin-forbidden transitions are computed and radiative lifetimes of some excited states at lowest vibrational level are estimated from the transition probability data. Copyright © 2013 Elsevier B.V. All rights reserved.

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

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

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

2015-07-21

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

Combining computer and manual overlays—Willamette River Greenway Study

Treesearch

Asa Hanamoto; Lucille Biesbroeck

1979-01-01

We will present a method of combining computer mapping with manual overlays. An example of its use is the Willamette River Greenway Study produced for the State of Oregon Department of Transportation in 1974. This one year planning study included analysis of data relevant to a 286-mile river system. The product is a "wise use" plan which conserves the basic...

Cost-Benefit Analysis for ECIA Chapter 1 and State DPPF Programs Comparing Groups Receiving Regular Program Instruction and Groups Receiving Computer Assisted Instruction/Computer Management System (CAI/CMS). 1986-87.

ERIC Educational Resources Information Center

Chamberlain, Ed

A cost benefit study was conducted to determine the effectiveness of a computer assisted instruction/computer management system (CAI/CMS) as an alternative to conventional methods of teaching reading within Chapter 1 and DPPF funded programs of the Columbus (Ohio) Public Schools. The Chapter 1 funded Compensatory Language Experiences and Reading…

Density functional theory in the solid state

PubMed Central

Hasnip, Philip J.; Refson, Keith; Probert, Matt I. J.; Yates, Jonathan R.; Clark, Stewart J.; Pickard, Chris J.

2014-01-01

Density functional theory (DFT) has been used in many fields of the physical sciences, but none so successfully as in the solid state. From its origins in condensed matter physics, it has expanded into materials science, high-pressure physics and mineralogy, solid-state chemistry and more, powering entire computational subdisciplines. Modern DFT simulation codes can calculate a vast range of structural, chemical, optical, spectroscopic, elastic, vibrational and thermodynamic phenomena. The ability to predict structure–property relationships has revolutionized experimental fields, such as vibrational and solid-state NMR spectroscopy, where it is the primary method to analyse and interpret experimental spectra. In semiconductor physics, great progress has been made in the electronic structure of bulk and defect states despite the severe challenges presented by the description of excited states. Studies are no longer restricted to known crystallographic structures. DFT is increasingly used as an exploratory tool for materials discovery and computational experiments, culminating in ex nihilo crystal structure prediction, which addresses the long-standing difficult problem of how to predict crystal structure polymorphs from nothing but a specified chemical composition. We present an overview of the capabilities of solid-state DFT simulations in all of these topics, illustrated with recent examples using the CASTEP computer program. PMID:24516184

Comparison of Themodynamic and Transport Property Models for Computing Equilibrium High Enthalpy Flows

NASA Astrophysics Data System (ADS)

Ramasahayam, Veda Krishna Vyas; Diwakar, Anant; Bodi, Kowsik

2017-11-01

To study the flow of high temperature air in vibrational and chemical equilibrium, accurate models for thermodynamic state and transport phenomena are required. In the present work, the performance of a state equation model and two mixing rules for determining equilibrium air thermodynamic and transport properties are compared with that of curve fits. The thermodynamic state model considers 11 species which computes flow chemistry by an iterative process and the mixing rules considered for viscosity are Wilke and Armaly-Sutton. The curve fits of Srinivasan, which are based on Grabau type transition functions, are chosen for comparison. A two-dimensional Navier-Stokes solver is developed to simulate high enthalpy flows with numerical fluxes computed by AUSM+-up. The accuracy of state equation model and curve fits for thermodynamic properties is determined using hypersonic inviscid flow over a circular cylinder. The performance of mixing rules and curve fits for viscosity are compared using hypersonic laminar boundary layer prediction on a flat plate. It is observed that steady state solutions from state equation model and curve fits match with each other. Though curve fits are significantly faster the state equation model is more general and can be adapted to any flow composition.

Dayglow and night glow of the Venusian upper atmosphere. Modelling and observations

NASA Astrophysics Data System (ADS)

Gronoff, G.; Lilensten, J.; Simon, C.; Barthélemy, M.; Leblanc, F.

2007-08-01

Aims. We present the modelling of the production of excited states of O, CO and N2 in the Venusian upper atmosphere, which allows to compute the nightglow emissions. In the dayside, we also compute several emissions, taking advantage of the small influence of resonant scattering for forbidden transitions. Methods. We compute the photoionisation and the photodissociation mechanisms, and thus the photoelectron production. We compute electron impact excitation and ionisation through a multi-stream stationary kinetic transport code. Finally, we compute the ion recombination with a stationary chemical model. Results.We predict altitude density profiles for O(1S) and O(1D) states and the emissions corresponding to their different transitions. They are found to be very comparable to the observations without the need for stratospheric emissions. In the nightside, we highlight the role of the N + O+2 reaction in the creation of the O(1S) state. This reaction has been suggested by Rees in 1975 (Frederick, 1976). It has been discussed several times afterwhile and in spite of different studies, is still controversial. However, when we take it in consideration in Venus, it is shown to be the cause of almost 90% of the state production. We calculate the production intensities of O(3S) and O(5S) states, which are needed for radiative transfer models. For CO we compute the Cameron band and the fourth positive band emissions. For N2 we compute the LBH, first and second positive bands. All these values are successfully compared to the experiment when data are available. Conclusions. For the first time, a comprehensive model is proposed to compute dayglow and nightglow emissions of the Venusian upper atmosphere. It relies on previous works with noticeable improvements, both on the transport and on the chemical aspects. In the near future, a radiative transfer model will be used to compute optically thick lines in the dayglow, and a fluid model will be added to compute ionosphere densities and temperatures. We will present the first observational results from the Pic du Midi telescope in June 2007, in order to compare with our modelling.

Simulation studies of the application of SEASAT data in weather and state of sea forecasting models

NASA Technical Reports Server (NTRS)

Cardone, V. J.; Greenwood, J. A.

1979-01-01

The design and analysis of SEASAT simulation studies in which the error structure of conventional analyses and forecasts is modeled realistically are presented. The development and computer implementation of a global spectral ocean wave model is described. The design of algorithms for the assimilation of theoretical wind data into computers and for the utilization of real wind data and wave height data in a coupled computer system are presented.

Computational predictions of stereochemistry in asymmetric thiazolium- and triazolium-catalyzed benzoin condensations.

PubMed

Dudding, Travis; Houk, Kendall N

2004-04-20

The catalytic asymmetric thiazolium- and triazolium-catalyzed benzoin condensations of aldehydes and ketones were studied with computational methods. Transition-state geometries were optimized by using Morokuma's IMOMO [integrated MO (molecular orbital) + MO method] variation of ONIOM (n-layered integrated molecular orbital method) with a combination of B3LYP/6-31G(d) and AM1 levels of theory, and final transition-state energies were computed with single-point B3LYP/6-31G(d) calculations. Correlations between experiment and theory were found, and the origins of stereoselection were identified. Thiazolium catalysts were predicted to be less selective then triazolium catalysts, a trend also found experimentally.

Computational Simulation of the Pulmonary Arteries and its Role in the Study of Pediatric Pulmonary Hypertension

PubMed Central

Hunter, Kendall S.; Feinstein, Jeffrey A.; Ivy, D. Dunbar; Shandas, Robin

2010-01-01

The hemodynamic state of the pulmonary arteries is challenging to routinely measure in children due to the vascular circuit's position in the lungs. The resulting relative scarcity of quantitative clinical diagnostic and prognostic information impairs management of diseases such as pulmonary hypertension, or high blood pressure of the pulmonary circuit, and invites new techniques of measurement. Here we examine recent applications of macro-scale computational mechanics methods for fluids and solids – traditionally used by engineers in the design and virtual testing of complex metal and composite structures – applied to study the pulmonary vasculature, both in healthy and diseased states. In four subject areas, we briefly outline advances in computational methodology and provide examples of clinical relevance. PMID:21499523

Experimental realization of nondestructive discrimination of Bell states using a five-qubit quantum computer

NASA Astrophysics Data System (ADS)

Sisodia, Mitali; Shukla, Abhishek; Pathak, Anirban

2017-12-01

A scheme for distributed quantum measurement that allows nondestructive or indirect Bell measurement was proposed by Gupta et al [1]. In the present work, Gupta et al.'s scheme is experimentally realized using the five-qubit super-conductivity-based quantum computer, which has been recently placed in cloud by IBM Corporation. The experiment confirmed that the Bell state can be constructed and measured in a nondestructive manner with a reasonably high fidelity. A comparison of the outcomes of this study and the results obtained earlier in an NMR-based experiment (Samal et al. (2010) [10]) has also been performed. The study indicates that to make a scalable SQUID-based quantum computer, errors introduced by the gates (in the present technology) have to be reduced considerably.

Large-scale optimization-based non-negative computational framework for diffusion equations: Parallel implementation and performance studies

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

Chang, Justin; Karra, Satish; Nakshatrala, Kalyana B.

It is well-known that the standard Galerkin formulation, which is often the formulation of choice under the finite element method for solving self-adjoint diffusion equations, does not meet maximum principles and the non-negative constraint for anisotropic diffusion equations. Recently, optimization-based methodologies that satisfy maximum principles and the non-negative constraint for steady-state and transient diffusion-type equations have been proposed. To date, these methodologies have been tested only on small-scale academic problems. The purpose of this paper is to systematically study the performance of the non-negative methodology in the context of high performance computing (HPC). PETSc and TAO libraries are, respectively, usedmore » for the parallel environment and optimization solvers. For large-scale problems, it is important for computational scientists to understand the computational performance of current algorithms available in these scientific libraries. The numerical experiments are conducted on the state-of-the-art HPC systems, and a single-core performance model is used to better characterize the efficiency of the solvers. Furthermore, our studies indicate that the proposed non-negative computational framework for diffusion-type equations exhibits excellent strong scaling for real-world large-scale problems.« less

Large-scale optimization-based non-negative computational framework for diffusion equations: Parallel implementation and performance studies

DOE PAGES

Chang, Justin; Karra, Satish; Nakshatrala, Kalyana B.

2016-07-26

It is well-known that the standard Galerkin formulation, which is often the formulation of choice under the finite element method for solving self-adjoint diffusion equations, does not meet maximum principles and the non-negative constraint for anisotropic diffusion equations. Recently, optimization-based methodologies that satisfy maximum principles and the non-negative constraint for steady-state and transient diffusion-type equations have been proposed. To date, these methodologies have been tested only on small-scale academic problems. The purpose of this paper is to systematically study the performance of the non-negative methodology in the context of high performance computing (HPC). PETSc and TAO libraries are, respectively, usedmore » for the parallel environment and optimization solvers. For large-scale problems, it is important for computational scientists to understand the computational performance of current algorithms available in these scientific libraries. The numerical experiments are conducted on the state-of-the-art HPC systems, and a single-core performance model is used to better characterize the efficiency of the solvers. Furthermore, our studies indicate that the proposed non-negative computational framework for diffusion-type equations exhibits excellent strong scaling for real-world large-scale problems.« less

Adiabatic Quantum Computing via the Rydberg Blockade

NASA Astrophysics Data System (ADS)

Keating, Tyler; Goyal, Krittika; Deutsch, Ivan

2012-06-01

We study an architecture for implementing adiabatic quantum computation with trapped neutral atoms. Ground state atoms are dressed by laser fields in a manner conditional on the Rydberg blockade mechanism, thereby providing the requisite entangling interactions. As a benchmark we study the performance of a Quadratic Unconstrained Binary Optimization (QUBO) problem whose solution is found in the ground state spin configuration of an Ising-like model. We model a realistic architecture, including the effects of magnetic level structure, with qubits encoded into the clock states of ^133Cs, effective B-fields implemented through microwaves and light shifts, and atom-atom coupling achieved by excitation to a high-lying Rydberg level. Including the fundamental effects of photon scattering we find a high fidelity for the two-qubit implementation.

Astrophysical reaction rates from a symmetry-informed first-principles perspective

NASA Astrophysics Data System (ADS)

Dreyfuss, Alison; Launey, Kristina; Baker, Robert; Draayer, Jerry; Dytrych, Tomas

2017-01-01

With a view toward a new unified formalism for studying bound and continuum states in nuclei, to understand stellar nucleosynthesis from a fully ab initio perspective, we studied the nature of surface α-clustering in 20Ne by considering the overlap of symplectic states with cluster-like states. We compute the spectroscopic amplitudes and factors, α-decay width, and absolute resonance strength - characterizing major contributions to the astrophysical reaction rate through a low-lying 1- resonant state in 20Ne. As a next step, we consider a fully microscopic treatment for the n+4 He system, based on the successful first-principles No-Core Shell Model/Resonating Group Method (NCSM/RGM) for light nuclei, but with the capability to reach intermediate-mass nuclei. The new model takes advantage of the symmetry-based concept central to the Symmetry-Adapted No-Core Shell Model (SA-NCSM) to reduce computational complexity in physically-informed and methodical way, with sights toward first-principles calculations of rates for important astrophysical reactions, such as the 23 Al(p , γ) 24 Si reaction, believed to have a strong influence on X-ray burst light curves. Supported by the U.S. NSF (OCI-0904874, ACI -1516338) and the U.S. DOE (DE-SC0005248), and benefitted from computing resources provided by Blue Waters and the LSU Center for Computation & Technology.

What do computer worlds tell us about changes to rain and falling ice-water in the state where this meeting is usually held?

NASA Astrophysics Data System (ADS)

Langenbrunner, B.

2017-12-01

To learn how the world will change because of human-caused warming, we use computer-made worlds that couple land, water, and air to study their responses to the causes of warming over many years. For changes to rain and falling ice-water, these computer worlds are great at answering questions about very large places, like big areas of land or water, but they are not as good when thinking about more focused areas, like cities or states. This is especially true in the state where this meeting happens most years; will it be wetter or drier by the year 2100, and by how much? I will talk about the work being done to learn why these computer worlds do not always agree, as well as the work that finds changes on which they do agree. One big reason they don't agree is because these computer worlds arrive at different guesses on how winds will shift high up in the air in cooler months. These winds will push rain and falling ice-water to different places up and down the state over time, making it hard to know what we can expect, though our best guess is that it will be ever-so-slightly wetter. Computer worlds do agree, however, on two important things across most of the state: that the very largest bursts of rain will happen more often as the world warms, and that more often, very wet years will follow very dry years immediately before them. Taken together, these changes are important to the those in the state who plan for up-coming water needs. Knowing how normal rain and ice-water will change is part of the story, but perhaps more important is understanding how the very biggest showers are shifting, which will help the state plan for and handle these more sudden (and serious) bursts of water.

Verification of hypergraph states

NASA Astrophysics Data System (ADS)

Morimae, Tomoyuki; Takeuchi, Yuki; Hayashi, Masahito

2017-12-01

Hypergraph states are generalizations of graph states where controlled-Z gates on edges are replaced with generalized controlled-Z gates on hyperedges. Hypergraph states have several advantages over graph states. For example, certain hypergraph states, such as the Union Jack states, are universal resource states for measurement-based quantum computing with only Pauli measurements, while graph state measurement-based quantum computing needs non-Clifford basis measurements. Furthermore, it is impossible to classically efficiently sample measurement results on hypergraph states unless the polynomial hierarchy collapses to the third level. Although several protocols have been proposed to verify graph states with only sequential single-qubit Pauli measurements, there was no verification method for hypergraph states. In this paper, we propose a method for verifying a certain class of hypergraph states with only sequential single-qubit Pauli measurements. Importantly, no i.i.d. property of samples is assumed in our protocol: any artificial entanglement among samples cannot fool the verifier. As applications of our protocol, we consider verified blind quantum computing with hypergraph states, and quantum computational supremacy demonstrations with hypergraph states.

Rational design of an enzyme mutant for anti-cocaine therapeutics

NASA Astrophysics Data System (ADS)

Zheng, Fang; Zhan, Chang-Guo

2008-09-01

(-)-Cocaine is a widely abused drug and there is no available anti-cocaine therapeutic. The disastrous medical and social consequences of cocaine addiction have made the development of an effective pharmacological treatment a high priority. An ideal anti-cocaine medication would be to accelerate (-)-cocaine metabolism producing biologically inactive metabolites. The main metabolic pathway of cocaine in body is the hydrolysis at its benzoyl ester group. Reviewed in this article is the state-of-the-art computational design of high-activity mutants of human butyrylcholinesterase (BChE) against (-)-cocaine. The computational design of BChE mutants have been based on not only the structure of the enzyme, but also the detailed catalytic mechanisms for BChE-catalyzed hydrolysis of (-)-cocaine and (+)-cocaine. Computational studies of the detailed catalytic mechanisms and the structure-and-mechanism-based computational design have been carried out through the combined use of a variety of state-of-the-art techniques of molecular modeling. By using the computational insights into the catalytic mechanisms, a recently developed unique computational design strategy based on the simulation of the rate-determining transition state has been employed to design high-activity mutants of human BChE for hydrolysis of (-)-cocaine, leading to the exciting discovery of BChE mutants with a considerably improved catalytic efficiency against (-)-cocaine. One of the discovered BChE mutants (i.e., A199S/S287G/A328W/Y332G) has a ˜456-fold improved catalytic efficiency against (-)-cocaine. The encouraging outcome of the computational design and discovery effort demonstrates that the unique computational design approach based on the transition-state simulation is promising for rational enzyme redesign and drug discovery.

A State-Wide Survey of South Australian Secondary Schools to Determine the Current Emphasis on Ergonomics and Computer Use

ERIC Educational Resources Information Center

Sawyer, Janet; Penman, Joy

2012-01-01

This study investigated the pattern of teaching of healthy computing skills to high school students in South Australia. A survey approach was used to collect data, specifically to determine the emphasis placed by schools on ergonomics that relate to computer use. Participating schools were recruited through the Department for Education and Child…

Brief History of Computer-Assisted Instruction at the Institute for Mathematical Studies in the Social Sciences.

ERIC Educational Resources Information Center

Stanford Univ., CA. Inst. for Mathematical Studies in Social Science.

In 1963, the Institute began a program of research and development in computer-assisted instruction (CAI). Their efforts have been funded at various times by the Carnegie Corporation of New York, The National Science Foundation and the United States Office of Education. Starting with a medium-sized computer and six student stations, the Institute…

A Cross-Cultural Validation Study of the Computer Attitude Scale.

ERIC Educational Resources Information Center

Kim, JinGyu; And Others

The reliability and factorial validity of the Computer Attitudes Scale (CAS) was assessed with college students in South Korea. The CAS was developed for use with high school students, but has been used in higher education in the United States. It is a Likert-type scale of 30 positive and negative statements about the use of computers, and is one…

The Relationship of Computer Games and Reported Anger in Young People

ERIC Educational Resources Information Center

Demirok, Mukaddes; Ozdamli, Fezile; Hursen, Cigdem; Ozcinar, Zehra; Kutguner, Muge; Uzunboylu, Huseyin

2012-01-01

Playing computer games is a routine activity for most young people today. The aim of this study was to examine the relationship of time spent playing computer games, the violence of the game, and self-reported anger of students in North Cyprus. Four hundred participants between the ages of 15-18 completed the State-Trait Anger and the Anger…

Computer-Aided Transcription in the Courts. Executive Summary. National Center Publication No. R-0058.

ERIC Educational Resources Information Center

National Center for State Courts, Williamsburg, VA.

This report summarizes the findings of the Computer-Aided Transcription (CAT) Project, which conducted a 14-month study of the technology and use of computer systems for translating into English the shorthand notes taken by court reporters on stenotype machines. Included are the state of the art of CAT at the end of 1980 and anticipated future…

Technology as a Tool for Urban Classrooms. ERIC/CUE Digest, Number 95.

ERIC Educational Resources Information Center

Burnett, Gary

By 1992, according to a study by the Council of Chief State School Officers, more than 3.5 million computers were in U.S. elementary and secondary schools--a ratio of one computer for every 13 students. In addition, 99 percent of all schools across the country reported that they provide their students with some access to computers. Sometimes…

Computer Science Lesson Study: Building Computing Skills among Elementary School Teachers

ERIC Educational Resources Information Center

Newman, Thomas R.

2017-01-01

The lack of diversity in the technology workforce in the United States has proven to be a stubborn problem, resisting even the most well-funded reform efforts. With the absence of computer science education in the mainstream K-12 curriculum, only a narrow band of students in public schools go on to careers in technology. The problem persists…

Case Study: Creation of a Degree Program in Computer Security. White Paper.

ERIC Educational Resources Information Center

Belon, Barbara; Wright, Marie

This paper reports on research into the field of computer security, and undergraduate degrees offered in that field. Research described in the paper reveals only one computer security program at the associate's degree level in the entire country. That program, at Texas State Technical College in Waco, is a 71-credit-hour program leading to an…

Dynamical approach study of spurious steady-state numerical solutions of nonlinear differential equations. Part 1: The ODE connection and its implications for algorithm development in computational fluid dynamics

NASA Technical Reports Server (NTRS)

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

1990-01-01

Spurious stable as well as unstable steady state numerical solutions, spurious asymptotic numerical solutions of higher period, and even stable chaotic behavior can occur when finite difference methods are used to solve nonlinear differential equations (DE) numerically. The occurrence of spurious asymptotes is independent of whether the DE possesses a unique steady state or has additional periodic solutions and/or exhibits chaotic phenomena. The form of the nonlinear DEs and the type of numerical schemes are the determining factor. In addition, the occurrence of spurious steady states is not restricted to the time steps that are beyond the linearized stability limit of the scheme. In many instances, it can occur below the linearized stability limit. Therefore, it is essential for practitioners in computational sciences to be knowledgeable about the dynamical behavior of finite difference methods for nonlinear scalar DEs before the actual application of these methods to practical computations. It is also important to change the traditional way of thinking and practices when dealing with genuinely nonlinear problems. In the past, spurious asymptotes were observed in numerical computations but tended to be ignored because they all were assumed to lie beyond the linearized stability limits of the time step parameter delta t. As can be seen from the study, bifurcations to and from spurious asymptotic solutions and transitions to computational instability not only are highly scheme dependent and problem dependent, but also initial data and boundary condition dependent, and not limited to time steps that are beyond the linearized stability limit.

Identified state-space prediction model for aero-optical wavefronts

NASA Astrophysics Data System (ADS)

Faghihi, Azin; Tesch, Jonathan; Gibson, Steve

2013-07-01

A state-space disturbance model and associated prediction filter for aero-optical wavefronts are described. The model is computed by system identification from a sequence of wavefronts measured in an airborne laboratory. Estimates of the statistics and flow velocity of the wavefront data are shown and can be computed from the matrices in the state-space model without returning to the original data. Numerical results compare velocity values and power spectra computed from the identified state-space model with those computed from the aero-optical data.

APPLICATION OF COMPUTER AIDED TOMOGRAPHY (CAT) TO THE STUDY OF MARINE BENTIC COMMUNITIES

EPA Science Inventory

Sediment cores were imaged using a Computer-Aided Tomography (CT) scanner at Massachusetts General Hospital, Boston, Massachusetts, United States. Procedures were developed, using the attenuation of X-rays, to differentiate between sediment and the water contained in macrobenthic...

Photophysical and photochemical insights into the photodegradation of sulfapyridine in water: A joint experimental and theoretical study.

PubMed

Zhang, Heming; Wei, Xiaoxuan; Song, Xuedan; Shah, Shaheen; Chen, Jingwen; Liu, Jianhui; Hao, Ce; Chen, Zhongfang

2018-01-01

For organic pollutants, photodegradation, as a major abiotic elimination process and of great importance to the environmental fate and risk, involves rather complicated physical and chemical processes of excited molecules. Herein, we systematically studied the photophysical and photochemical processes of a widely used antibiotic, namely sulfapyridine. By means of density functional theory (DFT) computations, we examined the rate constants and the competition of both photophysical and photochemical processes, elucidated the photochemical reaction mechanism, calculated reaction quantum yield (Φ) based on both photophysical and photochemical processes, and subsequently estimated the photodegradation rate constant. We further conducted photolysis experiments to measure the photodegradation rate constant of sulfapyridine. Our computations showed that sulfapyridine at the lowest excited singlet state (S 1 ) mainly undergoes internal conversion to its ground state, and is difficult to transfer to the lowest excited triplet states (T 1 ) via intersystem crossing (ISC) and emit fluorescence. In T 1 state, compared with phosphorescence emission and ISC, chemical reaction is much easier to initiate. Encouragingly, the theoretically predicted photodegradation rate constant is close to the experimentally observed value, indicating that quantum chemistry computation is powerful enough to study photodegradation involving ultra-fast photophysical and photochemical processes. Copyright © 2017 Elsevier Ltd. All rights reserved.

First principles study on electrochemical and chemical stability of solid electrolyte–electrode interfaces in all-solid-state Li-ion batteries

DOE PAGES

Zhu, Yizhou; He, Xingfeng; Mo, Yifei

2015-12-11

All-solid-state Li-ion batteries based on ceramic solid electrolyte materials are a promising next-generation energy storage technology with high energy density and enhanced cycle life. The poor interfacial conductance is one of the key limitations in enabling all-solid-state Li-ion batteries. However, the origin of this poor conductance has not been understood, and there is limited knowledge about the solid electrolyte–electrode interfaces in all-solid-state Li-ion batteries. In this paper, we performed first principles calculations to evaluate the thermodynamics of the interfaces between solid electrolyte and electrode materials and to identify the chemical and electrochemical stabilities of these interfaces. Our computation results revealmore » that many solid electrolyte–electrode interfaces have limited chemical and electrochemical stability, and that the formation of interphase layers is thermodynamically favorable at these interfaces. These formed interphase layers with different properties significantly affect the electrochemical performance of all-solid-state Li-ion batteries. The mechanisms of applying interfacial coating layers to stabilize the interface and to reduce interfacial resistance are illustrated by our computation. This study demonstrates a computational scheme to evaluate the chemical and electrochemical stability of heterogeneous solid interfaces. Finally, the enhanced understanding of the interfacial phenomena provides the strategies of interface engineering to improve performances of all-solid-state Li-ion batteries.« less

Comparative Effects of Two Modes of Computer-Assisted Instructional Package on Solid Geometry Achievement

ERIC Educational Resources Information Center

Gambari, Isiaka Amosa; Ezenwa, Victoria Ifeoma; Anyanwu, Romanus Chogozie

2014-01-01

The study examined the effects of two modes of computer-assisted instructional package on solid geometry achievement amongst senior secondary school students in Minna, Niger State, Nigeria. Also, the influence of gender on the performance of students exposed to CAI(AT) and CAI(AN) packages were examined. This study adopted a pretest-posttest…

Computer Based Training - A Report of a NATO Study Visit to America. A.P. Report 91.

ERIC Educational Resources Information Center

Patrick, J.

This report describes some of the research projects encountered on a 1979 study visit which investigated the nature and availability of computer-based training (CBT) systems in the United States and Canada, particularly within industrial, occupational and military contexts. An overview of the trip itinerary includes the names of the organizations…

Comparing Computer Adaptive and Curriculum-Based Measures of Math in Progress Monitoring

ERIC Educational Resources Information Center

Shapiro, Edward S.; Dennis, Minyi Shih; Fu, Qiong

2015-01-01

The purpose of the study was to compare the use of a Computer Adaptive Test and Curriculum-Based Measurement in the assessment of mathematics. This study also investigated the degree to which slope or rate of change predicted student outcomes on the annual state assessment of mathematics above and beyond scores of single point screening…

Feasibility Study on the Use of Computer Managed Learning in Secondary Schools in the U.S.A.

ERIC Educational Resources Information Center

Charp, Sylvia

A brief description of computer managed instruction (CMI), including its applications and capabilities, introduces case studies of schools in the United States that are using three different CMI systems. The first system discussed is the Comprehensive Achievement Monitoring (CAM) Program, which was developed by a small school district (Hopkins,…

What Do Secondary Computer Science Teachers Need? Examining Curriculum, Pedagogy, and Contextual Support

ERIC Educational Resources Information Center

Sadik, Olgun

2017-01-01

The primary purpose of this study was to identify secondary computer science (CS) teachers' needs, related to knowledge, skills, and school setting, to create more effective CS education in the United States. In addition, this study examined how these needs change based on the participants' years of teaching experience as well as their background…

Computational Study of Electron-Molecule Collisions Related to Low-Temperature Plasmas.

NASA Astrophysics Data System (ADS)

Huo, Winifred M.

1997-10-01

Computational study of electron-molecule collisions not only complements experimental measurements, but can also be used to investigate processes not readily accessible experimentally. A number of ab initio computational methods are available for this type of calculations. Here we describe a recently developed technique, the finite element Z-matrix method. Analogous to the R-matrix method, it partitions the space into regions and employs real matrix elements. However, unlike the implementation of the R-matrix method commonly used in atomic and molecular physics,(C. J. Gillan, J. Tennyson, and P. G. Burke, Chapter 10 in Computational Methods for Electron-Molecule Collisions), W. M. Huo and F. A. Gianturco, Editors, Plenum, New York (1995), p. 239. the Z-matrix method is fully variational.(D. Brown and J. C. Light, J. Chem. Phys. 101), 3723 (1994). In the present implementation, a mixed basis of finite elements and Gaussians is used to represent the continuum electron, thus offering full flexibility without imposing fixed boundary conditions. Numerical examples include the electron-impact dissociation of N2 via the metastable A^3Σ_u^+ state, a process which may be important in the lower thermosphere, and the dissociation of the CF radical, a process of interest to plasma etching. To understand the dissociation pathways, large scale quantum chemical calculations have been carried out for all target states which dissociate to the lowest five limits in the case of N_2, and to the lowest two limits in the case of CF. For N_2, the structural calculations clearly show the preference for predissociation if the initial state is the ground X^1Σ_g^+ state, but direct dissociation appears to be preferable if the initial state is the A^3Σ_u^+ state. Multi-configuration SCF target functions are used in the collisional calculation,

Verifiable Measurement-Only Blind Quantum Computing with Stabilizer Testing.

PubMed

Hayashi, Masahito; Morimae, Tomoyuki

2015-11-27

We introduce a simple protocol for verifiable measurement-only blind quantum computing. Alice, a client, can perform only single-qubit measurements, whereas Bob, a server, can generate and store entangled many-qubit states. Bob generates copies of a graph state, which is a universal resource state for measurement-based quantum computing, and sends Alice each qubit of them one by one. Alice adaptively measures each qubit according to her program. If Bob is honest, he generates the correct graph state, and, therefore, Alice can obtain the correct computation result. Regarding the security, whatever Bob does, Bob cannot get any information about Alice's computation because of the no-signaling principle. Furthermore, malicious Bob does not necessarily send the copies of the correct graph state, but Alice can check the correctness of Bob's state by directly verifying the stabilizers of some copies.

Verifiable Measurement-Only Blind Quantum Computing with Stabilizer Testing

NASA Astrophysics Data System (ADS)

Hayashi, Masahito; Morimae, Tomoyuki

2015-11-01

We introduce a simple protocol for verifiable measurement-only blind quantum computing. Alice, a client, can perform only single-qubit measurements, whereas Bob, a server, can generate and store entangled many-qubit states. Bob generates copies of a graph state, which is a universal resource state for measurement-based quantum computing, and sends Alice each qubit of them one by one. Alice adaptively measures each qubit according to her program. If Bob is honest, he generates the correct graph state, and, therefore, Alice can obtain the correct computation result. Regarding the security, whatever Bob does, Bob cannot get any information about Alice's computation because of the no-signaling principle. Furthermore, malicious Bob does not necessarily send the copies of the correct graph state, but Alice can check the correctness of Bob's state by directly verifying the stabilizers of some copies.

Theoretical studies of electronically excited states

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

Besley, Nicholas A.

2014-10-06

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

Practical somewhat-secure quantum somewhat-homomorphic encryption with coherent states

NASA Astrophysics Data System (ADS)

Tan, Si-Hui; Ouyang, Yingkai; Rohde, Peter P.

2018-04-01

We present a scheme for implementing homomorphic encryption on coherent states encoded using phase-shift keys. The encryption operations require only rotations in phase space, which commute with computations in the code space performed via passive linear optics, and with generalized nonlinear phase operations that are polynomials of the photon-number operator in the code space. This encoding scheme can thus be applied to any computation with coherent-state inputs, and the computation proceeds via a combination of passive linear optics and generalized nonlinear phase operations. An example of such a computation is matrix multiplication, whereby a vector representing coherent-state amplitudes is multiplied by a matrix representing a linear optics network, yielding a new vector of coherent-state amplitudes. By finding an orthogonal partitioning of the support of our encoded states, we quantify the security of our scheme via the indistinguishability of the encrypted code words. While we focus on coherent-state encodings, we expect that this phase-key encoding technique could apply to any continuous-variable computation scheme where the phase-shift operator commutes with the computation.

Tax Wealth in Fifty States.

ERIC Educational Resources Information Center

Halstead, D. Kent

This study presents a scheme for yearly, comparative, computation of state and local government tax capacity and effort. Figures for all states for fiscal year 1975 are presented in extensive tables. The system used is a simplified version of the Representative Tax System, which identifies tax bases, determines national average tax rates for those…

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

NASA Astrophysics Data System (ADS)

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

2018-02-01

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

Steady-State Computation of Constant Rotational Rate Dynamic Stability Derivatives

NASA Technical Reports Server (NTRS)

Park, Michael A.; Green, Lawrence L.

2000-01-01

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

45 CFR 264.10 - Must States do computer matching of data records under IEVS to verify recipient information?

Code of Federal Regulations, 2013 CFR

2013-10-01

... 45 Public Welfare 2 2013-10-01 2012-10-01 true Must States do computer matching of data records... for Other Program Penalties? § 264.10 Must States do computer matching of data records under IEVS to... Internal Revenue Service (IRS), the State Wage Information Collections Agency (SWICA), the Social Security...

45 CFR 264.10 - Must States do computer matching of data records under IEVS to verify recipient information?

Code of Federal Regulations, 2014 CFR

2014-10-01

... 45 Public Welfare 2 2014-10-01 2012-10-01 true Must States do computer matching of data records... for Other Program Penalties? § 264.10 Must States do computer matching of data records under IEVS to... Internal Revenue Service (IRS), the State Wage Information Collections Agency (SWICA), the Social Security...

45 CFR 264.10 - Must States do computer matching of data records under IEVS to verify recipient information?

Code of Federal Regulations, 2010 CFR

2010-10-01

... 45 Public Welfare 2 2010-10-01 2010-10-01 false Must States do computer matching of data records... for Other Program Penalties? § 264.10 Must States do computer matching of data records under IEVS to... Internal Revenue Service (IRS), the State Wage Information Collections Agency (SWICA), the Social Security...

45 CFR 264.10 - Must States do computer matching of data records under IEVS to verify recipient information?

Code of Federal Regulations, 2011 CFR

2011-10-01

... 45 Public Welfare 2 2011-10-01 2011-10-01 false Must States do computer matching of data records... for Other Program Penalties? § 264.10 Must States do computer matching of data records under IEVS to... Internal Revenue Service (IRS), the State Wage Information Collections Agency (SWICA), the Social Security...

45 CFR 264.10 - Must States do computer matching of data records under IEVS to verify recipient information?

Code of Federal Regulations, 2012 CFR

2012-10-01

... 45 Public Welfare 2 2012-10-01 2012-10-01 false Must States do computer matching of data records... for Other Program Penalties? § 264.10 Must States do computer matching of data records under IEVS to... Internal Revenue Service (IRS), the State Wage Information Collections Agency (SWICA), the Social Security...

Representation primitives, process models and patient data in computer-interpretable clinical practice guidelines: a literature review of guideline representation models.

PubMed

Wang, Dongwen; Peleg, Mor; Tu, Samson W; Boxwala, Aziz A; Greenes, Robert A; Patel, Vimla L; Shortliffe, Edward H

2002-12-18

Representation of clinical practice guidelines in a computer-interpretable format is a critical issue for guideline development, implementation, and evaluation. We studied 11 types of guideline representation models that can be used to encode guidelines in computer-interpretable formats. We have consistently found in all reviewed models that primitives for representation of actions and decisions are necessary components of a guideline representation model. Patient states and execution states are important concepts that closely relate to each other. Scheduling constraints on representation primitives can be modeled as sequences, concurrences, alternatives, and loops in a guideline's application process. Nesting of guidelines provides multiple views to a guideline with different granularities. Integration of guidelines with electronic medical records can be facilitated by the introduction of a formal model for patient data. Data collection, decision, patient state, and intervention constitute four basic types of primitives in a guideline's logic flow. Decisions clarify our understanding on a patient's clinical state, while interventions lead to the change from one patient state to another.

Steady shape analysis of tomographic pumping tests for characterization of aquifer heterogeneities

USGS Publications Warehouse

Bohling, Geoffrey C.; Zhan, Xiaoyong; Butler, James J.; Zheng, Li

2002-01-01

Hydraulic tomography, a procedure involving the performance of a suite of pumping tests in a tomographic format, provides information about variations in hydraulic conductivity at a level of detail not obtainable with traditional well tests. However, analysis of transient data from such a suite of pumping tests represents a substantial computational burden. Although steady state responses can be analyzed to reduce this computational burden significantly, the time required to reach steady state will often be too long for practical applications of the tomography concept. In addition, uncertainty regarding the mechanisms driving the system to steady state can propagate to adversely impact the resulting hydraulic conductivity estimates. These disadvantages of a steady state analysis can be overcome by exploiting the simplifications possible under the steady shape flow regime. At steady shape conditions, drawdown varies with time but the hydraulic gradient does not. Thus transient data can be analyzed with the computational efficiency of a steady state model. In this study, we demonstrate the value of the steady shape concept for inversion of hydraulic tomography data and investigate its robustness with respect to improperly specified boundary conditions.

Modeling Trait Anxiety: From Computational Processes to Personality

PubMed Central

Raymond, James G.; Steele, J. Douglas; Seriès, Peggy

2017-01-01

Computational methods are increasingly being applied to the study of psychiatric disorders. Often, this involves fitting models to the behavior of individuals with subclinical character traits that are known vulnerability factors for the development of psychiatric conditions. Anxiety disorders can be examined with reference to the behavior of individuals high in “trait” anxiety, which is a known vulnerability factor for the development of anxiety and mood disorders. However, it is not clear how this self-report measure relates to neural and behavioral processes captured by computational models. This paper reviews emerging computational approaches to the study of trait anxiety, specifying how interacting processes susceptible to analysis using computational models could drive a tendency to experience frequent anxious states and promote vulnerability to the development of clinical disorders. Existing computational studies are described in the light of this perspective and appropriate targets for future studies are discussed. PMID:28167920

Modeling Trait Anxiety: From Computational Processes to Personality.

PubMed

Raymond, James G; Steele, J Douglas; Seriès, Peggy

2017-01-01

Computational methods are increasingly being applied to the study of psychiatric disorders. Often, this involves fitting models to the behavior of individuals with subclinical character traits that are known vulnerability factors for the development of psychiatric conditions. Anxiety disorders can be examined with reference to the behavior of individuals high in "trait" anxiety, which is a known vulnerability factor for the development of anxiety and mood disorders. However, it is not clear how this self-report measure relates to neural and behavioral processes captured by computational models. This paper reviews emerging computational approaches to the study of trait anxiety, specifying how interacting processes susceptible to analysis using computational models could drive a tendency to experience frequent anxious states and promote vulnerability to the development of clinical disorders. Existing computational studies are described in the light of this perspective and appropriate targets for future studies are discussed.

Solutions Unlimited: Delphi Study on Policy Issues in the Introduction and Management of Computers in the Classroom. Research Report 90.

ERIC Educational Resources Information Center

White, Deborah; Rampy, Leah

The Agency for Instructional Television (AIT) has established a consortium of 42 state, provincial, and local educational agencies to develop computer/video materials in problem-solving, prepare inservice materials, and define and conduct policy studies. The purpose of this study, which focuses on the last task, was two-fold: (1) to identify…

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

USDA-ARS?s Scientific Manuscript database

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

A complex guided spectral transform Lanczos method for studying quantum resonance states

DOE PAGES

Yu, Hua-Gen

2014-12-28

A complex guided spectral transform Lanczos (cGSTL) algorithm is proposed to compute both bound and resonance states including energies, widths and wavefunctions. The algorithm comprises of two layers of complex-symmetric Lanczos iterations. A short inner layer iteration produces a set of complex formally orthogonal Lanczos (cFOL) polynomials. They are used to span the guided spectral transform function determined by a retarded Green operator. An outer layer iteration is then carried out with the transform function to compute the eigen-pairs of the system. The guided spectral transform function is designed to have the same wavefunctions as the eigenstates of the originalmore » Hamiltonian in the spectral range of interest. Therefore the energies and/or widths of bound or resonance states can be easily computed with their wavefunctions or by using a root-searching method from the guided spectral transform surface. The new cGSTL algorithm is applied to bound and resonance states of HO₂, and compared to previous calculations.« less

Bioinformatics in high school biology curricula: a study of state science standards.

PubMed

Wefer, Stephen H; Sheppard, Keith

2008-01-01

The proliferation of bioinformatics in modern biology marks a modern revolution in science that promises to influence science education at all levels. This study analyzed secondary school science standards of 49 U.S. states (Iowa has no science framework) and the District of Columbia for content related to bioinformatics. The bioinformatics content of each state's biology standards was analyzed and categorized into nine areas: Human Genome Project/genomics, forensics, evolution, classification, nucleotide variations, medicine, computer use, agriculture/food technology, and science technology and society/socioscientific issues. Findings indicated a generally low representation of bioinformatics-related content, which varied substantially across the different areas, with Human Genome Project/genomics and computer use being the lowest (8%), and evolution being the highest (64%) among states' science frameworks. This essay concludes with recommendations for reworking/rewording existing standards to facilitate the goal of promoting science literacy among secondary school students.

Bioinformatics in High School Biology Curricula: A Study of State Science Standards

PubMed Central

Sheppard, Keith

2008-01-01

The proliferation of bioinformatics in modern biology marks a modern revolution in science that promises to influence science education at all levels. This study analyzed secondary school science standards of 49 U.S. states (Iowa has no science framework) and the District of Columbia for content related to bioinformatics. The bioinformatics content of each state's biology standards was analyzed and categorized into nine areas: Human Genome Project/genomics, forensics, evolution, classification, nucleotide variations, medicine, computer use, agriculture/food technology, and science technology and society/socioscientific issues. Findings indicated a generally low representation of bioinformatics-related content, which varied substantially across the different areas, with Human Genome Project/genomics and computer use being the lowest (8%), and evolution being the highest (64%) among states' science frameworks. This essay concludes with recommendations for reworking/rewording existing standards to facilitate the goal of promoting science literacy among secondary school students. PMID:18316818

Design and analysis of a global sub-mesoscale and tidal dynamics admitting virtual ocean.

NASA Astrophysics Data System (ADS)

Menemenlis, D.; Hill, C. N.

2016-02-01

We will describe the techniques used to realize a global kilometerscale ocean model configuration that includes representation of sea-ice and tidal excitation, and spans scales from planetary gyres to internal tides. A simulation using this model configuration provides a virtual ocean that admits some sub-mesoscale dynamics and tidal energetics not normally represented in global calculations. This extends simulated ocean behavior beyond broadly quasi-geostrophic flows and provides a preliminary example of a next generation computational approach to explicitly probing the interactions between instabilities that are usually parameterized and dominant energetic scales in the ocean. From previous process studies we have ascertained that this can lead to a qualitative improvement in the realism of many significant processes including geostrophic eddy dynamics, shelf-break exchange and topographic mixing. Computationally we exploit high-degrees of parallelism in both numerical evaluation and in recording model state to persistent disk storage. Together this allows us to compute and record a full three-dimensional model trajectory at hourly frequency for a timeperiod of 5 months with less than 9 million core hours of parallel computer time, using the present generation NASA Ames Research Center facilities. We have used this capability to create a 5 month trajectory archive, sampled at high spatial and temporal frequency for an ocean configuration that is initialized from a realistic data-assimilated state and driven with reanalysis surface forcing from ECMWF. The resulting database of model state provides a novel virtual laboratory for exploring coupling across scales in the ocean, and for testing ideas on the relationship between small scale fluxes and large scale state. The computation is complemented by counterpart computations that are coarsened two and four times respectively. In this presentation we will review the computational and numerical technologies employed and show how the high spatio-temporal frequency archive of model state can provide a new and promising tool for researching richer ocean dynamics at scale. We will also outline how computations of this nature could be combined with next generation computer hardware plans to help inform important climate process questions.

Satellite Power Systems (SPS) concept definition study, exhibit C. Volume 6: In-depth element investigation

NASA Technical Reports Server (NTRS)

Hanley, G.

1979-01-01

Computer assisted design of a gallium arsenide solid state dc-to-RF converter with supportive fabrication data was investigated. Specific tasks performed include: computer program checkout; amplifier comparisons; computer design analysis of GaSa solar cells; and GaAs diode evaluation. Results obtained in the design and evaluation of transistors for the microwave space power system are presented.

The Effects of Implementing a Computer-Based Reading Support Program on the Reading Achievement of Sixth Graders

ERIC Educational Resources Information Center

Falke, Tricia Rae

2012-01-01

The purpose of this study was to determine the effects of a computer-based reading intervention on the reading achievement of sixth grade students in one elementary school in a suburban school district located in the Midwest region of the United States. Data were collected through two district mandated reading assessments and a computer-based…

COMPUTATIONAL TOXICOLOGY-WHERE IS THE DATA? ...

EPA Pesticide Factsheets

This talk will briefly describe the state of the data world for computational toxicology and one approach to improve the situation, called ACToR (Aggregated Computational Toxicology Resource). This talk will briefly describe the state of the data world for computational toxicology and one approach to improve the situation, called ACToR (Aggregated Computational Toxicology Resource).

Lessons Learned in the Selection and Development of Test Cases for the Aeroelastic Prediction Workshop: Rectangular Supercritical Wing

NASA Technical Reports Server (NTRS)

Heeg, Jennifer; Chwalowski, Pawel; Wieseman, Carol D.; Florance, Jennifer P.; Schuster, David M.

2013-01-01

The Aeroelastic Prediction Workshop brought together an international community of computational fluid dynamicists as a step in defining the state of the art in computational aeroelasticity. The Rectangular Supercritical Wing (RSW) was chosen as the first configuration to study due to its geometric simplicity, perceived simple flow field at transonic conditions and availability of an experimental data set containing forced oscillation response data. Six teams performed analyses of the RSW; they used Reynolds-Averaged Navier-Stokes flow solvers exercised assuming that the wing had a rigid structure. Both steady-state and forced oscillation computations were performed by each team. The results of these calculations were compared with each other and with the experimental data. The steady-state results from the computations capture many of the flow features of a classical supercritical airfoil pressure distribution. The most dominant feature of the oscillatory results is the upper surface shock dynamics. Substantial variations were observed among the computational solutions as well as differences relative to the experimental data. Contributing issues to these differences include substantial wind tunnel wall effects and diverse choices in the analysis parameters.

Exotic and excited-state radiative transitions in charmonium from lattice QCD

DOE PAGES

Dudek, Jozef J.; Edwards, Robert G.; Thomas, Christopher E.

2009-05-01

We compute, for the first time using lattice QCD methods, radiative transition rates involving excited charmonium states, states of high spin and exotics. Utilizing a large basis of interpolating fields we are able to project out various excited state contributions to three-point correlators computed on quenched anisotropic lattices. In the first lattice QCD calculation of the exoticmore » $$1^{-+}$$ $$\\eta_{c1}$$ radiative decay, we find a large partial width $$\\Gamma(\\eta_{c1} \\to J/\\psi \\gamma) \\sim 100 \\,\\mathrm{keV}$$. We find clear signals for electric dipole and magnetic quadrupole transition form factors in $$\\chi_{c2} \\to J/\\psi \\gamma$$, calculated for the first time in this framework, and study transitions involving excited $$\\psi$$ and $$\\chi_{c1,2}$$ states. We calculate hindered magnetic dipole transition widths without the sensitivity to assumptions made in model studies and find statistically significant signals, including a non-exotic vector hybrid candidate $Y_{\\mathrm{hyb?}} \\to \\et« less

Design of a mobile brain computer interface-based smart multimedia controller.

PubMed

Tseng, Kevin C; Lin, Bor-Shing; Wong, Alice May-Kuen; Lin, Bor-Shyh

2015-03-06

Music is a way of expressing our feelings and emotions. Suitable music can positively affect people. However, current multimedia control methods, such as manual selection or automatic random mechanisms, which are now applied broadly in MP3 and CD players, cannot adaptively select suitable music according to the user's physiological state. In this study, a brain computer interface-based smart multimedia controller was proposed to select music in different situations according to the user's physiological state. Here, a commercial mobile tablet was used as the multimedia platform, and a wireless multi-channel electroencephalograph (EEG) acquisition module was designed for real-time EEG monitoring. A smart multimedia control program built in the multimedia platform was developed to analyze the user's EEG feature and select music according his/her state. The relationship between the user's state and music sorted by listener's preference was also examined in this study. The experimental results show that real-time music biofeedback according a user's EEG feature may positively improve the user's attention state.

Functional connectivity dynamics: modeling the switching behavior of the resting state.

PubMed

Hansen, Enrique C A; Battaglia, Demian; Spiegler, Andreas; Deco, Gustavo; Jirsa, Viktor K

2015-01-15

Functional connectivity (FC) sheds light on the interactions between different brain regions. Besides basic research, it is clinically relevant for applications in Alzheimer's disease, schizophrenia, presurgical planning, epilepsy, and traumatic brain injury. Simulations of whole-brain mean-field computational models with realistic connectivity determined by tractography studies enable us to reproduce with accuracy aspects of average FC in the resting state. Most computational studies, however, did not address the prominent non-stationarity in resting state FC, which may result in large intra- and inter-subject variability and thus preclude an accurate individual predictability. Here we show that this non-stationarity reveals a rich structure, characterized by rapid transitions switching between a few discrete FC states. We also show that computational models optimized to fit time-averaged FC do not reproduce these spontaneous state transitions and, thus, are not qualitatively superior to simplified linear stochastic models, which account for the effects of structure alone. We then demonstrate that a slight enhancement of the non-linearity of the network nodes is sufficient to broaden the repertoire of possible network behaviors, leading to modes of fluctuations, reminiscent of some of the most frequently observed Resting State Networks. Because of the noise-driven exploration of this repertoire, the dynamics of FC qualitatively change now and display non-stationary switching similar to empirical resting state recordings (Functional Connectivity Dynamics (FCD)). Thus FCD bear promise to serve as a better biomarker of resting state neural activity and of its pathologic alterations. Copyright © 2014 The Authors. Published by Elsevier Inc. All rights reserved.

Einstein coefficients and oscillator strengths for low lying state of CO molecules

NASA Astrophysics Data System (ADS)

Swer, S.; Syiemiong, A.; Ram, M.; Jha, A. K.; Saxena, A.

2018-04-01

Einstein Coefficients and Oscillator Strengths for different state of CO molecule have been calculated using LEROY'S LEVEL program and MOLCAS ab initio code. Using the wave function derived from Morse potential and transition dipole moment obtained from ab initio calculation, The potential energy functions were computed for these states using the spectroscopic constants. The Morse potential of these states and electronic transition dipole moment of the transition calculated in a recent ab initio study have been used in LEVEL program to produce transition dipole matrix element for a large number of bands. Einstein Coefficients have also been used to compute the radiative lifetimes of several vibrational levels and the calculated values are compared with other theoretical results and experimental values.

Lepton-rich cold QCD matter in protoneutron stars

NASA Astrophysics Data System (ADS)

Jiménez, J. C.; Fraga, E. S.

2018-05-01

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

Computational Psychometrics in Communication and Implications in Decision Making.

PubMed

Cipresso, Pietro; Villani, Daniela; Repetto, Claudia; Bosone, Lucia; Balgera, Anna; Mauri, Maurizio; Villamira, Marco; Antonietti, Alessandro; Riva, Giuseppe

2015-01-01

Recent investigations emphasized the role of communication features on behavioral trust and reciprocity in economic decision making but no studies have been focused on the effect of communication on affective states in such a context. Thanks to advanced methods of computational psychometrics, in this study, affective states were deeply examined using simultaneous and synchronized recordings of gazes and psychophysiological signals in 28 female students during an investment game. Results showed that participants experienced different affective states according to the type of communication (personal versus impersonal). In particular, participants involved in personal communication felt more relaxed than participants involved in impersonal communication. Moreover, personal communication influenced reciprocity and participants' perceptions about trust and reciprocity. Findings were interpreted in the light of the Arousal/Valence Model and self-disclosure process.

Computational Psychometrics in Communication and Implications in Decision Making

PubMed Central

Repetto, Claudia; Bosone, Lucia; Balgera, Anna; Mauri, Maurizio; Villamira, Marco; Antonietti, Alessandro

2015-01-01

Recent investigations emphasized the role of communication features on behavioral trust and reciprocity in economic decision making but no studies have been focused on the effect of communication on affective states in such a context. Thanks to advanced methods of computational psychometrics, in this study, affective states were deeply examined using simultaneous and synchronized recordings of gazes and psychophysiological signals in 28 female students during an investment game. Results showed that participants experienced different affective states according to the type of communication (personal versus impersonal). In particular, participants involved in personal communication felt more relaxed than participants involved in impersonal communication. Moreover, personal communication influenced reciprocity and participants' perceptions about trust and reciprocity. Findings were interpreted in the light of the Arousal/Valence Model and self-disclosure process. PMID:26339285

Thermal Infrared Imaging-Based Computational Psychophysiology for Psychometrics.

PubMed

Cardone, Daniela; Pinti, Paola; Merla, Arcangelo

2015-01-01

Thermal infrared imaging has been proposed as a potential system for the computational assessment of human autonomic nervous activity and psychophysiological states in a contactless and noninvasive way. Through bioheat modeling of facial thermal imagery, several vital signs can be extracted, including localized blood perfusion, cardiac pulse, breath rate, and sudomotor response, since all these parameters impact the cutaneous temperature. The obtained physiological information could then be used to draw inferences about a variety of psychophysiological or affective states, as proved by the increasing number of psychophysiological studies using thermal infrared imaging. This paper presents therefore a review of the principal achievements of thermal infrared imaging in computational physiology with regard to its capability of monitoring psychophysiological activity.

Computational and Experimental Investigations of the Molecular Scale Structure and Dynamics of Gologically Important Fluids and Mineral-Fluid Interfaces

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

Bowers, Geoffrey

United States Department of Energy grant DE-FG02-10ER16128, “Computational and Spectroscopic Investigations of the Molecular Scale Structure and Dynamics of Geologically Important Fluids and Mineral-Fluid Interfaces” (Geoffrey M. Bowers, P.I.) focused on developing a molecular-scale understanding of processes that occur in fluids and at solid-fluid interfaces using the combination of spectroscopic, microscopic, and diffraction studies with molecular dynamics computer modeling. The work is intimately tied to the twin proposal at Michigan State University (DOE DE-FG02-08ER15929; same title: R. James Kirkpatrick, P.I. and A. Ozgur Yazaydin, co-P.I.).

Computational predictions of stereochemistry in asymmetric thiazolium- and triazolium-catalyzed benzoin condensations

PubMed Central

Dudding, Travis; Houk, Kendall N.

2004-01-01

The catalytic asymmetric thiazolium- and triazolium-catalyzed benzoin condensations of aldehydes and ketones were studied with computational methods. Transition-state geometries were optimized by using Morokuma's IMOMO [integrated MO (molecular orbital) + MO method] variation of ONIOM (n-layered integrated molecular orbital method) with a combination of B3LYP/6–31G(d) and AM1 levels of theory, and final transition-state energies were computed with single-point B3LYP/6–31G(d) calculations. Correlations between experiment and theory were found, and the origins of stereoselection were identified. Thiazolium catalysts were predicted to be less selective then triazolium catalysts, a trend also found experimentally. PMID:15079058

A mechanical energy analysis of gait initiation

NASA Technical Reports Server (NTRS)

Miller, C. A.; Verstraete, M. C.

1999-01-01

The analysis of gait initiation (the transient state between standing and walking) is an important diagnostic tool to study pathologic gait and to evaluate prosthetic devices. While past studies have quantified mechanical energy of the body during steady-state gait, to date no one has computed the mechanical energy of the body during gait initiation. In this study, gait initiation in seven normal male subjects was studied using a mechanical energy analysis to compute total body energy. The data showed three separate states: quiet standing, gait initiation, and steady-state gait. During gait initiation, the trends in the energy data for the individual segments were similar to those seen during steady-state gait (and in Winter DA, Quanbury AO, Reimer GD. Analysis of instantaneous energy of normal gait. J Biochem 1976;9:253-257), but diminished in amplitude. However, these amplitudes increased to those seen in steady-state during the gait initiation event (GIE), with the greatest increase occurring in the second step due to the push-off of the foundation leg. The baseline level of mechanical energy was due to the potential energy of the individual segments, while the cyclic nature of the data was indicative of the kinetic energy of the particular leg in swing phase during that step. The data presented showed differences in energy trends during gait initiation from those of steady state, thereby demonstrating the importance of this event in the study of locomotion.

Ab initio study of excited state electronic circular dichroism. Two prototype cases: methyl oxirane and R-(+)-1,1'-bi(2-naphthol).

PubMed

Rizzo, Antonio; Vahtras, Olav

2011-06-28

A computational approach to the calculation of excited state electronic circular dichroism (ESECD) spectra of chiral molecules is discussed. Frequency dependent quadratic response theory is employed to compute the rotatory strength for transitions between excited electronic states, by employing both a magnetic gauge dependent and a (velocity-based) magnetic gauge independent approach. Application is made to the lowest excited states of two prototypical chiral molecules, propylene oxide, also known as 1,2-epoxypropane or methyl oxirane, and R-(+)-1,1'-bi(2-naphthol), or BINOL. The dependence of the rotatory strength for transitions between the lowest three excited states of methyl oxirane upon the quality and extension of the basis set is analyzed, by employing a hierarchy of correlation consistent basis sets. Once established that basis sets of at least triple zeta quality, and at least doubly augmented, are sufficient to ensure sufficiently converged results, at least at the Hartree-Fock self-consistent field (HF-SCF) level, the rotatory strengths for all transitions between the lowest excited electronic states of methyl oxirane are computed and analyzed, employing HF-SCF, and density functional theory (DFT) electronic structure models. For DFT, both the popular B3LYP and its recently highly successful CAM-B3LYP extension are exploited. The strong dependence of the spectra upon electron correlation is highlighted. A HF-SCF and DFT study is carried out also for BINOL, a system where excited states show the typical pairing structure arising from the interaction of the two monomeric moieties, and whose conformational changes following photoexcitation were studied recently with via time-resolved CD.

(Some) Computer Futures: Mainframes.

ERIC Educational Resources Information Center

Joseph, Earl C.

Possible futures for the world of mainframe computers can be forecast through studies identifying forces of change and their impact on current trends. Some new prospects for the future have been generated by advances in information technology; for example, recent United States successes in applied artificial intelligence (AI) have created new…

Anab InitioStudy of the NH2+Absorption Spectrum

NASA Astrophysics Data System (ADS)

Osmann, Gerald; Bunker, P. R.; Jensen, Per; Kraemer, W. P.

1997-12-01

In a previous publication (1997. P. Jensen,J. Mol. Spectrosc.181,207-214), rotation-vibration energy levels for the electronic ground stateX˜3B1of the amidogen ion, NH2+, were predicted using the MORBID Hamiltonian and computer program with anab initiopotential energy surface. In the present paper we calculate a newab initiopotential energy surface for theX˜3B1state, and we calculateab initiothe potential energy surfaces of theã1A1andb˜1B1excited singlet electronic states (which become degenerate as a1Δ state at linearity). We use the multireference configuration interaction (MR-CI) level of theory with molecular orbital bases that are optimized separately for each state by complete-active-space SCF (CASSCF) calculations. For theX˜state we use the MORBID Hamiltonian and computer program to obtain the rotation-vibration energies. For theãandb˜excited singlet electronic states we calculate the rovibronic energy levels using the RENNER Hamiltonian and computer program. We also calculateab initiothe dipole moment surfaces for theX˜,ã, andb˜electronic states, and the out-of-plane transition moment surface for theb˜←ãelectronic transition. We use this information to simulate absorption spectra withinX˜3B1andã1A1state and of theb˜1B1← ã1A1transition in order to aid in the search for them.

Using an Advanced Computational Laboratory Experiment to Extend and Deepen Physical Chemistry Students' Understanding of Atomic Structure

ERIC Educational Resources Information Center

Hoffman, Gary G.

2015-01-01

A computational laboratory experiment is described, which involves the advanced study of an atomic system. The students use concepts and techniques typically covered in a physical chemistry course but extend those concepts and techniques to more complex situations. The students get a chance to explore the study of atomic states and perform…

Role of the pH in state-dependent blockade of hERG currents

NASA Astrophysics Data System (ADS)

Wang, Yibo; Guo, Jiqing; Perissinotti, Laura L.; Lees-Miller, James; Teng, Guoqi; Durdagi, Serdar; Duff, Henry J.; Noskov, Sergei Yu.

2016-10-01

Mutations that reduce inactivation of the voltage-gated Kv11.1 potassium channel (hERG) reduce binding for a number of blockers. State specific block of the inactivated state of hERG block may increase risks of drug-induced Torsade de pointes. In this study, molecular simulations of dofetilide binding to the previously developed and experimentally validated models of the hERG channel in open and open-inactivated states were combined with voltage-clamp experiments to unravel the mechanism(s) of state-dependent blockade. The computations of the free energy profiles associated with the drug block to its binding pocket in the intra-cavitary site display startling differences in the open and open-inactivated states of the channel. It was also found that drug ionization may play a crucial role in preferential targeting to the open-inactivated state of the pore domain. pH-dependent hERG blockade by dofetilie was studied with patch-clamp recordings. The results show that low pH increases the extent and speed of drug-induced block. Both experimental and computational findings indicate that binding to the open-inactivated state is of key importance to our understanding of the dofetilide’s mode of action.

Latent Computational Complexity of Symmetry-Protected Topological Order with Fractional Symmetry.

PubMed

Miller, Jacob; Miyake, Akimasa

2018-04-27

An emerging insight is that ground states of symmetry-protected topological orders (SPTOs) possess latent computational complexity in terms of their many-body entanglement. By introducing a fractional symmetry of SPTO, which requires the invariance under 3-colorable symmetries of a lattice, we prove that every renormalization fixed-point state of 2D (Z_{2})^{m} SPTO with fractional symmetry can be utilized for universal quantum computation using only Pauli measurements, as long as it belongs to a nontrivial 2D SPTO phase. Our infinite family of fixed-point states may serve as a base model to demonstrate the idea of a "quantum computational phase" of matter, whose states share universal computational complexity ubiquitously.

Ab-initio study of electronic, magnetic and thermoelectric behaviors of LiV2O4 and LiCr2O4 using modified Becke-Johson (mBJ) potential

NASA Astrophysics Data System (ADS)

Ali, Saima; Rashid, Muhammad; Hassan, M.; Noor, N. A.; Mahmood, Q.; Laref, A.; Haq, Bakhtiar Ul

2018-05-01

Owing to the large energy storage capacity and higher working voltage, the spinel oxides LiV2O4 and LiCr2O4, have remained under intense research attention for utilization as electrode materials in lithium-ion batteries. In this study, we explore the half-metallic nature and thermoelectric response in both LiV2O4 and LiCr2O4 spinel oxides using ab-initio density functional theory (DFT) based computations. The ground-state energies of these compounds have been studied at the optimized structural parameters in the ferromagnetic phase. In order to obtain a correct picture of the electronic structure and magnetic properties, the modified Becke-Johnson (mBJ) potential is applied to compute the electronic structures. The half-metallic behavior is confirmed by the spin-polarized electronic band structures and density of state plots. The magnetic nature is elucidated by computing the John-Teller energy, direct and indirect exchange and crystal field splitting energies. Our computations indicate strong hybridization decreasing the V/Cr site magnetic moments and increasing magnetic momenta at the nonmagnetic atomic sites. We also present the computed parameters significant for expressing the thermoelectric response, which are electrical conductivity, thermal conductivity, See-beck coefficient and power factor. The computed properties are of immense interest owing to the potential spintronics and Li-ion battery applications of the studied spinel materials.

Molecular dynamics studies of transport properties and equation of state of supercritical fluids

NASA Astrophysics Data System (ADS)

Nwobi, Obika C.

Many chemical propulsion systems operate with one or more of the reactants above the critical point in order to enhance their performance. Most of the computational fluid dynamics (CFD) methods used to predict these flows require accurate information on the transport properties and equation of state at these supercritical conditions. This work involves the determination of transport coefficients and equation of state of supercritical fluids by equilibrium molecular dynamics (MD) simulations on parallel computers using the Green-Kubo formulae and the virial equation of state, respectively. MD involves the solution of equations of motion of a system of molecules that interact with each other through an intermolecular potential. Provided that an accurate potential can be found for the system of interest, MD can be used regardless of the phase and thermodynamic conditions of the substances involved. The MD program uses the effective Lennard-Jones potential, with system sizes of 1000-1200 molecules and, simulations of 2,000,000 time-steps for computing transport coefficients and 200,000 time-steps for pressures. The computer code also uses linked cell lists for efficient sorting of molecules, periodic boundary conditions, and a modified velocity Verlet algorithm for particle displacement. Particle decomposition is used for distributing the molecules to different processors of a parallel computer. Simulations have been carried out on pure argon, nitrogen, oxygen and ethylene at various supercritical conditions, with self-diffusion coefficients, shear viscosity coefficients, thermal conductivity coefficients and pressures computed for most of the conditions. Results compare well with experimental and the National Institute of Standards and Technology (NIST) values. The results show that the number of molecules and the potential cut-off radius have no significant effect on the computed coefficients, while long-time integration is necessary for accurate determination of the coefficients.

Detecting Mental States by Machine Learning Techniques: The Berlin Brain-Computer Interface

NASA Astrophysics Data System (ADS)

Blankertz, Benjamin; Tangermann, Michael; Vidaurre, Carmen; Dickhaus, Thorsten; Sannelli, Claudia; Popescu, Florin; Fazli, Siamac; Danóczy, Márton; Curio, Gabriel; Müller, Klaus-Robert

The Berlin Brain-Computer Interface Brain-Computer Interface (BBCI) uses a machine learning approach to extract user-specific patterns from high-dimensional EEG-features optimized for revealing the user's mental state. Classical BCI applications are brain actuated tools for patients such as prostheses (see Section 4.1) or mental text entry systems ([1] and see [2-5] for an overview on BCI). In these applications, the BBCI uses natural motor skills of the users and specifically tailored pattern recognition algorithms for detecting the user's intent. But beyond rehabilitation, there is a wide range of possible applications in which BCI technology is used to monitor other mental states, often even covert ones (see also [6] in the fMRI realm). While this field is still largely unexplored, two examples from our studies are exemplified in Sections 4.3 and 4.4.

Dynamical approach study of spurious steady-state numerical solutions of nonlinear differential equations. I - The dynamics of time discretization and its implications for algorithm development in computational fluid dynamics

NASA Technical Reports Server (NTRS)

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

1991-01-01

Spurious stable as well as unstable steady state numerical solutions, spurious asymptotic numerical solutions of higher period, and even stable chaotic behavior can occur when finite difference methods are used to solve nonlinear differential equations (DE) numerically. The occurrence of spurious asymptotes is independent of whether the DE possesses a unique steady state or has additional periodic solutions and/or exhibits chaotic phenomena. The form of the nonlinear DEs and the type of numerical schemes are the determining factor. In addition, the occurrence of spurious steady states is not restricted to the time steps that are beyond the linearized stability limit of the scheme. In many instances, it can occur below the linearized stability limit. Therefore, it is essential for practitioners in computational sciences to be knowledgeable about the dynamical behavior of finite difference methods for nonlinear scalar DEs before the actual application of these methods to practical computations. It is also important to change the traditional way of thinking and practices when dealing with genuinely nonlinear problems. In the past, spurious asymptotes were observed in numerical computations but tended to be ignored because they all were assumed to lie beyond the linearized stability limits of the time step parameter delta t. As can be seen from the study, bifurcations to and from spurious asymptotic solutions and transitions to computational instability not only are highly scheme dependent and problem dependent, but also initial data and boundary condition dependent, and not limited to time steps that are beyond the linearized stability limit.

Distributed computing environments for future space control systems

NASA Technical Reports Server (NTRS)

Viallefont, Pierre

1993-01-01

The aim of this paper is to present the results of a CNES research project on distributed computing systems. The purpose of this research was to study the impact of the use of new computer technologies in the design and development of future space applications. The first part of this study was a state-of-the-art review of distributed computing systems. One of the interesting ideas arising from this review is the concept of a 'virtual computer' allowing the distributed hardware architecture to be hidden from a software application. The 'virtual computer' can improve system performance by adapting the best architecture (addition of computers) to the software application without having to modify its source code. This concept can also decrease the cost and obsolescence of the hardware architecture. In order to verify the feasibility of the 'virtual computer' concept, a prototype representative of a distributed space application is being developed independently of the hardware architecture.

Relationship between NCE III Business Education Students Computational Skill and Their Cumulative Grade Point Average (CGPA) in Colleges of Education in Bauchi and Gombe States

ERIC Educational Resources Information Center

Chadi, Aishatu Muhammad

2017-01-01

The study aimed at establishing the relationship and prediction power of Business Education students' computational skill (CPS) on their academic performance (CGPA) at college of education level. Two research questions and two hypotheses were formulated for the study. The design of the study was a correlational survey design. The population of the…

Contextuality as a Resource for Models of Quantum Computation with Qubits

NASA Astrophysics Data System (ADS)

Bermejo-Vega, Juan; Delfosse, Nicolas; Browne, Dan E.; Okay, Cihan; Raussendorf, Robert

2017-09-01

A central question in quantum computation is to identify the resources that are responsible for quantum speed-up. Quantum contextuality has been recently shown to be a resource for quantum computation with magic states for odd-prime dimensional qudits and two-dimensional systems with real wave functions. The phenomenon of state-independent contextuality poses a priori an obstruction to characterizing the case of regular qubits, the fundamental building block of quantum computation. Here, we establish contextuality of magic states as a necessary resource for a large class of quantum computation schemes on qubits. We illustrate our result with a concrete scheme related to measurement-based quantum computation.

Step-by-step magic state encoding for efficient fault-tolerant quantum computation

PubMed Central

Goto, Hayato

2014-01-01

Quantum error correction allows one to make quantum computers fault-tolerant against unavoidable errors due to decoherence and imperfect physical gate operations. However, the fault-tolerant quantum computation requires impractically large computational resources for useful applications. This is a current major obstacle to the realization of a quantum computer. In particular, magic state distillation, which is a standard approach to universality, consumes the most resources in fault-tolerant quantum computation. For the resource problem, here we propose step-by-step magic state encoding for concatenated quantum codes, where magic states are encoded step by step from the physical level to the logical one. To manage errors during the encoding, we carefully use error detection. Since the sizes of intermediate codes are small, it is expected that the resource overheads will become lower than previous approaches based on the distillation at the logical level. Our simulation results suggest that the resource requirements for a logical magic state will become comparable to those for a single logical controlled-NOT gate. Thus, the present method opens a new possibility for efficient fault-tolerant quantum computation. PMID:25511387

Step-by-step magic state encoding for efficient fault-tolerant quantum computation.

PubMed

Goto, Hayato

2014-12-16

Quantum error correction allows one to make quantum computers fault-tolerant against unavoidable errors due to decoherence and imperfect physical gate operations. However, the fault-tolerant quantum computation requires impractically large computational resources for useful applications. This is a current major obstacle to the realization of a quantum computer. In particular, magic state distillation, which is a standard approach to universality, consumes the most resources in fault-tolerant quantum computation. For the resource problem, here we propose step-by-step magic state encoding for concatenated quantum codes, where magic states are encoded step by step from the physical level to the logical one. To manage errors during the encoding, we carefully use error detection. Since the sizes of intermediate codes are small, it is expected that the resource overheads will become lower than previous approaches based on the distillation at the logical level. Our simulation results suggest that the resource requirements for a logical magic state will become comparable to those for a single logical controlled-NOT gate. Thus, the present method opens a new possibility for efficient fault-tolerant quantum computation.

PAGOSA physics manual

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

Weseloh, Wayne N.; Clancy, Sean P.; Painter, James W.

2010-08-01

PAGOSA is a computational fluid dynamics computer program developed at Los Alamos National Laboratory (LANL) for the study of high-speed compressible flow and high-rate material deformation. PAGOSA is a three-dimensional Eulerian finite difference code, solving problems with a wide variety of equations of state (EOSs), material strength, and explosive modeling options.

Investigating Difficulties of Learning Computer Programming in Saudi Arabia

ERIC Educational Resources Information Center

Alakeel, Ali M.

2015-01-01

Learning computer programming is one of the main requirements of many educational study plans in higher education. Research has shown that many students face difficulties acquiring reasonable programming skills during their first year of college. In Saudi Arabia, there are twenty-three state-owned universities scattered around the country that…

The National Shipbuilding Research Program, Computer Aided Process Planning for Shipyards

DTIC Science & Technology

1986-08-01

Factory Simulation with Conventional Factory Planning Techniques Financial Justification of State-of-the-Art Investment: A Study Using CAPP I–5 T I T L...and engineer to order.” “Factory Simulation: Approach to Integration of Computer- Based Factory Simulation with Conventional Factory Planning Techniques

Teaching Perspectives among Introductory Computer Programming Faculty in Higher Education

ERIC Educational Resources Information Center

Mainier, Michael J.

2011-01-01

This study identified the teaching beliefs, intentions, and actions of 80 introductory computer programming (CS1) faculty members from institutions of higher education in the United States using the Teacher Perspectives Inventory. Instruction method used inside the classroom, categorized by ACM CS1 curriculum guidelines, was also captured along…

The Project Method as Practice of Study Activation

ERIC Educational Resources Information Center

Fazlyeva, Zulfiya Kh.; Sheinina, Dina P.; Deputatova, Natalia A.

2016-01-01

Relevance of the problem stated in the article is determined by new teaching approach uniting the traditional teaching experience with that of the modern information technologies, all being merged into a new course of the computer lingua-didactics (the international term of which is "Computer Assisted Language Learning" (CALL) or…

Using Computers in Early Childhood Classrooms: Teachers' Attitudes, Skills and Practices

ERIC Educational Resources Information Center

Chen, Jie-Qi; Chang, Charles

2006-01-01

To better prepare early childhood teachers for computer use, more information about their current skills and classroom practices is needed. Sampling from a large metropolitan public school system in the USA, the study surveyed 297 state pre-kindergarten teachers, gathering information about their attitudes, skills, and instructional methods…

Students' Motivation toward Computer-Based Language Learning

ERIC Educational Resources Information Center

Genc, Gulten; Aydin, Selami

2011-01-01

The present article examined some factors affecting the motivation level of the preparatory school students in using a web-based computer-assisted language-learning course. The sample group of the study consisted of 126 English-as-a-foreign-language learners at a preparatory school of a state university. After performing statistical analyses…

Computer-Assisted Instruction to Avert Teen Pregnancy.

ERIC Educational Resources Information Center

Starn, Jane Ryburn; Paperny, David M.

Teenage pregnancy has become a major public health problem in the United States. A study was conducted to assess an intervention based upon computer-assisted instruction (CAI) to avert teenage pregnancy. Social learning and decision theory were applied to mediate the adolescent environment through CAI so that adolescent development would be…

Computational Chemistry Studies on the Carbene Hydroxymethylene

ERIC Educational Resources Information Center

Marzzacco, Charles J.; Baum, J. Clayton

2011-01-01

A density functional theory computational chemistry exercise on the structure and vibrational spectrum of the carbene hydroxymethylene is presented. The potential energy curve for the decomposition reaction of the carbene to formaldehyde and the geometry of the transition state are explored. The results are in good agreement with recent…

National Survey of Computer Aided Manufacturing in Industrial Technology Programs.

ERIC Educational Resources Information Center

Heidari, Farzin

The current status of computer-aided manufacturing in the 4-year industrial technology programs in the United States was studied. All industrial technology department chairs were mailed a questionnaire divided into program information, equipment information, and general comments sections. The questionnaire was designed to determine the subjects…

An Intelligent Tutor for Basic Algebra.

ERIC Educational Resources Information Center

McArthur, David; Stasz, Cathleen

The stated goal of Individual Computer-Assisted Instruction (ICAI) research is the development of computer software that combines much of the subject matter being studied, any particular student's learning schema, and the pedagogical knowledge of human tutors into a powerful one-to-one learning environment. This report describes the initial steps…

Computational modelling of oxygenation processes in enzymes and biomimetic model complexes.

PubMed

de Visser, Sam P; Quesne, Matthew G; Martin, Bodo; Comba, Peter; Ryde, Ulf

2014-01-11

With computational resources becoming more efficient and more powerful and at the same time cheaper, computational methods have become more and more popular for studies on biochemical and biomimetic systems. Although large efforts from the scientific community have gone into exploring the possibilities of computational methods for studies on large biochemical systems, such studies are not without pitfalls and often cannot be routinely done but require expert execution. In this review we summarize and highlight advances in computational methodology and its application to enzymatic and biomimetic model complexes. In particular, we emphasize on topical and state-of-the-art methodologies that are able to either reproduce experimental findings, e.g., spectroscopic parameters and rate constants, accurately or make predictions of short-lived intermediates and fast reaction processes in nature. Moreover, we give examples of processes where certain computational methods dramatically fail.

Handheld computer use in U.S. family practice residency programs.

PubMed

Criswell, Dan F; Parchman, Michael L

2002-01-01

The purpose of the study was to evaluate the uses of handheld computers (also called personal digital assistants, or PDAs) in family practice residency programs in the United States. In November 2000, the authors mailed a questionnaire to the program directors of all American Academy of Family Physicians (AAFP) and American College of Osteopathic Family Practice (ACOFP) residency programs in the United States. Data and patterns of the use and non-use of handheld computers were identified. Approximately 50 percent (306 of 610) of the programs responded to the survey. Two thirds of the programs reported that handheld computers were used in their residencies, and an additional 14 percent had plans for implementation within 24 months. Both the Palm and the Windows CE operating systems were used, with the Palm operating system the most common. Military programs had the highest rate of use (8 of 10 programs, 80 percent), and osteopathic programs had the lowest (23 of 55 programs, 42 percent). Of programs that reported handheld computer use, 45 percent had required handheld computer applications that are used uniformly by all users. Funding for handheld computers and related applications was non-budgeted in 76percent of the programs in which handheld computers were used. In programs providing a budget for handheld computers, the average annual budget per user was 461.58 dollars. Interested faculty or residents, rather than computer information services personnel, performed upkeep and maintenance of handheld computers in 72 percent of the programs in which the computers are used. In addition to the installed calendar, memo pad, and address book, the most common clinical uses of handheld computers in the programs were as medication reference tools, electronic textbooks, and clinical computational or calculator-type programs. Handheld computers are widely used in family practice residency programs in the United States. Although handheld computers were designed as electronic organizers, in family practice residencies they are used as medication reference tools, electronic textbooks, and clinical computational programs and to track activities that were previously associated with desktop database applications.

Instructional Computing in the Community Colleges of Washington State.

ERIC Educational Resources Information Center

Howard, Alan; And Others

A description of current activities in instructional computing in Washington State community colleges is presented, along with curriculum content guidelines and planning procedures to assist colleges which plan to initiate or upgrade their activities in instructional computing. The document provides an overview of computing activities in the…

Self-guaranteed measurement-based quantum computation

NASA Astrophysics Data System (ADS)

Hayashi, Masahito; Hajdušek, Michal

2018-05-01

In order to guarantee the output of a quantum computation, we usually assume that the component devices are trusted. However, when the total computation process is large, it is not easy to guarantee the whole system when we have scaling effects, unexpected noise, or unaccounted for correlations between several subsystems. If we do not trust the measurement basis or the prepared entangled state, we do need to be worried about such uncertainties. To this end, we propose a self-guaranteed protocol for verification of quantum computation under the scheme of measurement-based quantum computation where no prior-trusted devices (measurement basis or entangled state) are needed. The approach we present enables the implementation of verifiable quantum computation using the measurement-based model in the context of a particular instance of delegated quantum computation where the server prepares the initial computational resource and sends it to the client, who drives the computation by single-qubit measurements. Applying self-testing procedures, we are able to verify the initial resource as well as the operation of the quantum devices and hence the computation itself. The overhead of our protocol scales with the size of the initial resource state to the power of 4 times the natural logarithm of the initial state's size.

Quantum Iterative Deepening with an Application to the Halting Problem

PubMed Central

Tarrataca, Luís; Wichert, Andreas

2013-01-01

Classical models of computation traditionally resort to halting schemes in order to enquire about the state of a computation. In such schemes, a computational process is responsible for signaling an end of a calculation by setting a halt bit, which needs to be systematically checked by an observer. The capacity of quantum computational models to operate on a superposition of states requires an alternative approach. From a quantum perspective, any measurement of an equivalent halt qubit would have the potential to inherently interfere with the computation by provoking a random collapse amongst the states. This issue is exacerbated by undecidable problems such as the Entscheidungsproblem which require universal computational models, e.g. the classical Turing machine, to be able to proceed indefinitely. In this work we present an alternative view of quantum computation based on production system theory in conjunction with Grover's amplitude amplification scheme that allows for (1) a detection of halt states without interfering with the final result of a computation; (2) the possibility of non-terminating computation and (3) an inherent speedup to occur during computations susceptible of parallelization. We discuss how such a strategy can be employed in order to simulate classical Turing machines. PMID:23520465

Data Resources for Community Studies: The United States (Archival Data Resources for the Study of Nonmetropolitan Areas: The United States).

ERIC Educational Resources Information Center

Clubb, Jerome M.; Traugott, Michael W.

While the emphasis in much recent research has been essentially on urban concerns, there are very substantial empirical data resources which are available for the study of nonmetropolitan social, political, and economic phenomenon. The sources of computer-readable data relevant to investigation of nonmetropolitan phenomena can be grouped into…

The Computer and Personal Privacy, Part III: The Regulation of Computer Records in the United States.

ERIC Educational Resources Information Center

Rubin, Michael Rogers

1989-01-01

Examines the major federal and state laws that govern the privacy aspects of the use of computer databases in three areas: private institutions, state and local governments, and the federal government. The ability of existing privacy laws to prevent abusive information collection, dissemination, and management practices is evaluated. (four…

States Move toward Computer Science Standards. Policy Update. Vol. 23, No. 17

ERIC Educational Resources Information Center

Tilley-Coulson, Eve

2016-01-01

While educators and parents recognize computer science as a key skill for career readiness, only five states have adopted learning standards in this area. Tides are changing, however, as the Every Student Succeeds Act (ESSA) recognizes with its call on states to provide a "well-rounded education" for students, to include computer science…

Transient responses of phosphoric acid fuel cell power plant system. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Lu, Cheng-Yi

1983-01-01

An analytical and computerized study of the steady state and transient response of a phosphoric acid fuel cell (PAFC) system was completed. Parametric studies and sensitivity analyses of the PAFC system's operation were accomplished. Four non-linear dynamic models of the fuel cell stack, reformer, shift converters, and heat exchangers were developed based on nonhomogeneous non-linear partial differential equations, which include the material, component, energy balance, and electrochemical kinetic features. Due to a lack of experimental data for the dynamic response of the components only the steady state results were compared with data from other sources, indicating reasonably good agreement. A steady state simulation of the entire system was developed using, nonlinear ordinary differential equations. The finite difference method and trial-and-error procedures were used to obtain a solution. Using the model, a PAFC system, that was developed under NASA Grant, NCC3-17, was improved through the optimization of the heat exchanger network. Three types of cooling configurations for cell plates were evaluated to obtain the best current density and temperature distributions. The steady state solutions were used as the initial conditions in the dynamic model. The transient response of a simplified PAFC system, which included all of the major components, subjected to a load change was obtained. Due to the length of the computation time for the transient response calculations, analysis on a real-time computer was not possible. A simulation of the real-time calculations was developed on a batch type computer. The transient response characteristics are needed for the optimization of the design and control of the whole PAFC system. All of the models, procedures and simulations were programmed in Fortran and run on IBM 370 computers at Cleveland State University and the NASA Lewis Research Center.

Quantum Computational Universality of the 2D Cai-Miyake-D"ur-Briegel Quantum State

NASA Astrophysics Data System (ADS)

Wei, Tzu-Chieh; Raussendorf, Robert; Kwek, Leong Chuan

2012-02-01

Universal quantum computation can be achieved by simply performing single-qubit measurements on a highly entangled resource state, such as cluster states. Cai, Miyake, D"ur, and Briegel recently constructed a ground state of a two-dimensional quantum magnet by combining multiple Affleck-Kennedy-Lieb-Tasaki quasichains of mixed spin-3/2 and spin-1/2 entities and by mapping pairs of neighboring spin-1/2 particles to individual spin-3/2 particles [Phys. Rev. A 82, 052309 (2010)]. They showed that this state enables universal quantum computation by constructing single- and two-qubit universal gates. Here, we give an alternative understanding of how this state gives rise to universal measurement-based quantum computation: by local operations, each quasichain can be converted to a one-dimensional cluster state and entangling gates between two neighboring logical qubits can be implemented by single-spin measurements. Furthermore, a two-dimensional cluster state can be distilled from the Cai-Miyake-D"ur-Briegel state.

Quantum computational universality of the Cai-Miyake-Duer-Briegel two-dimensional quantum state from Affleck-Kennedy-Lieb-Tasaki quasichains

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

Wei, Tzu-Chieh; C. N. Yang Institute for Theoretical Physics, State University of New York at Stony Brook, Stony Brook, New York 11794-3840; Raussendorf, Robert

2011-10-15

Universal quantum computation can be achieved by simply performing single-qubit measurements on a highly entangled resource state, such as cluster states. Cai, Miyake, Duer, and Briegel recently constructed a ground state of a two-dimensional quantum magnet by combining multiple Affleck-Kennedy-Lieb-Tasaki quasichains of mixed spin-3/2 and spin-1/2 entities and by mapping pairs of neighboring spin-1/2 particles to individual spin-3/2 particles [Phys. Rev. A 82, 052309 (2010)]. They showed that this state enables universal quantum computation by single-spin measurements. Here, we give an alternative understanding of how this state gives rise to universal measurement-based quantum computation: by local operations, each quasichain canmore » be converted to a one-dimensional cluster state and entangling gates between two neighboring logical qubits can be implemented by single-spin measurements. We further argue that a two-dimensional cluster state can be distilled from the Cai-Miyake-Duer-Briegel state.« less

Cluster-state quantum computing enhanced by high-fidelity generalized measurements.

PubMed

Biggerstaff, D N; Kaltenbaek, R; Hamel, D R; Weihs, G; Rudolph, T; Resch, K J

2009-12-11

We introduce and implement a technique to extend the quantum computational power of cluster states by replacing some projective measurements with generalized quantum measurements (POVMs). As an experimental demonstration we fully realize an arbitrary three-qubit cluster computation by implementing a tunable linear-optical POVM, as well as fast active feedforward, on a two-qubit photonic cluster state. Over 206 different computations, the average output fidelity is 0.9832+/-0.0002; furthermore the error contribution from our POVM device and feedforward is only of O(10(-3)), less than some recent thresholds for fault-tolerant cluster computing.

An overview of the information management component of RICIS

NASA Technical Reports Server (NTRS)

Bishop, Peter C.

1987-01-01

Information management is the RICIS (Research Institute for Computing and Information Systems) research area which covers four types of tasks initiated during the first year of research: (1) surveys - a description of the existing state of some area in computing and information systems; (2) forecasts - a description of the alternative future states of some area; (3) plans - an approach to accomplishing some objective in the future; and (4) demonstrations - working prototypes and field trials to study the feasibility and the benefits of a particular information system. The activity in these research areas is described.

Solution of nonlinear multivariable constrained systems using a gradient projection digital algorithm that is insensitive to the initial state

NASA Technical Reports Server (NTRS)

Hargrove, A.

1982-01-01

Optimal digital control of nonlinear multivariable constrained systems was studied. The optimal controller in the form of an algorithm was improved and refined by reducing running time and storage requirements. A particularly difficult system of nine nonlinear state variable equations was chosen as a test problem for analyzing and improving the controller. Lengthy analysis, modeling, computing and optimization were accomplished. A remote interactive teletype terminal was installed. Analysis requiring computer usage of short duration was accomplished using Tuskegee's VAX 11/750 system.

Electronic excitation energies, three-state intersections, and photodissociation mechanisms of benzaldehyde and acetophenone

NASA Astrophysics Data System (ADS)

Cui, Ganglong; Lu, You; Thiel, Walter

2012-06-01

We report a theoretical study on the electronically excited states and the mechanisms of photodissociation of C6H5CHO and C6H5COCH3. For both molecules, we find an S1/T2/T1 three-state intersection region, which allows for an efficient S1 → T1 intersystem crossing via the T2 state that acts as a relay. Consequently, T1 reactions become the major radical photodissociation channels. According to the computed energy profiles, T1 photodissociation mainly yields phenyl and formyl radicals in the case of benzaldehyde, and benzoyl and methyl radicals in the case of acetophenone, with different C-C bonds being cleaved preferentially. The computational results agree well with the available experimental data.

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

PubMed

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

2010-02-01

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

A digital computer simulation and study of a direct-energy-transfer power-conditioning system

NASA Technical Reports Server (NTRS)

Burns, W. W., III; Owen, H. A., Jr.; Wilson, T. G.; Rodriguez, G. E.; Paulkovich, J.

1974-01-01

A digital computer simulation technique, which can be used to study such composite power-conditioning systems, was applied to a spacecraft direct-energy-transfer power-processing system. The results obtained duplicate actual system performance with considerable accuracy. The validity of the approach and its usefulness in studying various aspects of system performance such as steady-state characteristics and transient responses to severely varying operating conditions are demonstrated experimentally.

Symbolic Computation of Strongly Connected Components Using Saturation

NASA Technical Reports Server (NTRS)

Zhao, Yang; Ciardo, Gianfranco

2010-01-01

Finding strongly connected components (SCCs) in the state-space of discrete-state models is a critical task in formal verification of LTL and fair CTL properties, but the potentially huge number of reachable states and SCCs constitutes a formidable challenge. This paper is concerned with computing the sets of states in SCCs or terminal SCCs of asynchronous systems. Because of its advantages in many applications, we employ saturation on two previously proposed approaches: the Xie-Beerel algorithm and transitive closure. First, saturation speeds up state-space exploration when computing each SCC in the Xie-Beerel algorithm. Then, our main contribution is a novel algorithm to compute the transitive closure using saturation. Experimental results indicate that our improved algorithms achieve a clear speedup over previous algorithms in some cases. With the help of the new transitive closure computation algorithm, up to 10(exp 150) SCCs can be explored within a few seconds.

Experimental Adiabatic Quantum Factorization under Ambient Conditions Based on a Solid-State Single Spin System.

PubMed

Xu, Kebiao; Xie, Tianyu; Li, Zhaokai; Xu, Xiangkun; Wang, Mengqi; Ye, Xiangyu; Kong, Fei; Geng, Jianpei; Duan, Changkui; Shi, Fazhan; Du, Jiangfeng

2017-03-31

The adiabatic quantum computation is a universal and robust method of quantum computing. In this architecture, the problem can be solved by adiabatically evolving the quantum processor from the ground state of a simple initial Hamiltonian to that of a final one, which encodes the solution of the problem. Adiabatic quantum computation has been proved to be a compatible candidate for scalable quantum computation. In this Letter, we report on the experimental realization of an adiabatic quantum algorithm on a single solid spin system under ambient conditions. All elements of adiabatic quantum computation, including initial state preparation, adiabatic evolution (simulated by optimal control), and final state read-out, are realized experimentally. As an example, we found the ground state of the problem Hamiltonian S_{z}I_{z} on our adiabatic quantum processor, which can be mapped to the factorization of 35 into its prime factors 5 and 7.

Experimental Adiabatic Quantum Factorization under Ambient Conditions Based on a Solid-State Single Spin System

NASA Astrophysics Data System (ADS)

Xu, Kebiao; Xie, Tianyu; Li, Zhaokai; Xu, Xiangkun; Wang, Mengqi; Ye, Xiangyu; Kong, Fei; Geng, Jianpei; Duan, Changkui; Shi, Fazhan; Du, Jiangfeng

2017-03-01

The adiabatic quantum computation is a universal and robust method of quantum computing. In this architecture, the problem can be solved by adiabatically evolving the quantum processor from the ground state of a simple initial Hamiltonian to that of a final one, which encodes the solution of the problem. Adiabatic quantum computation has been proved to be a compatible candidate for scalable quantum computation. In this Letter, we report on the experimental realization of an adiabatic quantum algorithm on a single solid spin system under ambient conditions. All elements of adiabatic quantum computation, including initial state preparation, adiabatic evolution (simulated by optimal control), and final state read-out, are realized experimentally. As an example, we found the ground state of the problem Hamiltonian SzIz on our adiabatic quantum processor, which can be mapped to the factorization of 35 into its prime factors 5 and 7.

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

PubMed

Del Galdo, Sara; Amadei, Andrea

2016-10-12

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

Thermal Infrared Imaging-Based Computational Psychophysiology for Psychometrics

PubMed Central

Cardone, Daniela; Pinti, Paola; Merla, Arcangelo

2015-01-01

Thermal infrared imaging has been proposed as a potential system for the computational assessment of human autonomic nervous activity and psychophysiological states in a contactless and noninvasive way. Through bioheat modeling of facial thermal imagery, several vital signs can be extracted, including localized blood perfusion, cardiac pulse, breath rate, and sudomotor response, since all these parameters impact the cutaneous temperature. The obtained physiological information could then be used to draw inferences about a variety of psychophysiological or affective states, as proved by the increasing number of psychophysiological studies using thermal infrared imaging. This paper presents therefore a review of the principal achievements of thermal infrared imaging in computational physiology with regard to its capability of monitoring psychophysiological activity. PMID:26339284

Investigation of Carbohydrate Recognition via Computer Simulation

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

Johnson, Quentin R.; Lindsay, Richard J.; Petridis, Loukas

Carbohydrate recognition by proteins, such as lectins and other (bio)molecules, can be essential for many biological functions. Interest has arisen due to potential protein and drug design and future bioengineering applications. A quantitative measurement of carbohydrate-protein interaction is thus important for the full characterization of sugar recognition. Here, we focus on the aspect of utilizing computer simulations and biophysical models to evaluate the strength and specificity of carbohydrate recognition in this review. With increasing computational resources, better algorithms and refined modeling parameters, using state-of-the-art supercomputers to calculate the strength of the interaction between molecules has become increasingly mainstream. We reviewmore » the current state of this technique and its successful applications for studying protein-sugar interactions in recent years.« less

Investigation of Carbohydrate Recognition via Computer Simulation

DOE PAGES

Johnson, Quentin R.; Lindsay, Richard J.; Petridis, Loukas; ...

2015-04-28

Carbohydrate recognition by proteins, such as lectins and other (bio)molecules, can be essential for many biological functions. Interest has arisen due to potential protein and drug design and future bioengineering applications. A quantitative measurement of carbohydrate-protein interaction is thus important for the full characterization of sugar recognition. Here, we focus on the aspect of utilizing computer simulations and biophysical models to evaluate the strength and specificity of carbohydrate recognition in this review. With increasing computational resources, better algorithms and refined modeling parameters, using state-of-the-art supercomputers to calculate the strength of the interaction between molecules has become increasingly mainstream. We reviewmore » the current state of this technique and its successful applications for studying protein-sugar interactions in recent years.« less

Computational Study on Atomic Structures, Electronic Properties, and Chemical Reactions at Surfaces and Interfaces and in Biomaterials

NASA Astrophysics Data System (ADS)

Takano, Yu; Kobayashi, Nobuhiko; Morikawa, Yoshitada

2018-06-01

Through computer simulations using atomistic models, it is becoming possible to calculate the atomic structures of localized defects or dopants in semiconductors, chemically active sites in heterogeneous catalysts, nanoscale structures, and active sites in biological systems precisely. Furthermore, it is also possible to clarify physical and chemical properties possessed by these nanoscale structures such as electronic states, electronic and atomic transport properties, optical properties, and chemical reactivity. It is sometimes quite difficult to clarify these nanoscale structure-function relations experimentally and, therefore, accurate computational studies are indispensable in materials science. In this paper, we review recent studies on the relation between local structures and functions for inorganic, organic, and biological systems by using atomistic computer simulations.

Hybrid Computation at Louisiana State University.

ERIC Educational Resources Information Center

Corripio, Armando B.

Hybrid computation facilities have been in operation at Louisiana State University since the spring of 1969. In part, they consist of an Electronics Associates, Inc. (EAI) Model 680 analog computer, an EAI Model 693 interface, and a Xerox Data Systems (XDS) Sigma 5 digital computer. The hybrid laboratory is used in a course on hybrid computation…

A Multi-Fidelity Surrogate Model for Handling Real Gas Equations of State

NASA Astrophysics Data System (ADS)

Ouellet, Frederick; Park, Chanyoung; Rollin, Bertrand; Balachandar, S."bala"

2016-11-01

The explosive dispersal of particles is an example of a complex multiphase and multi-species fluid flow problem. This problem has many engineering applications including particle-laden explosives. In these flows, the detonation products of the explosive cannot be treated as a perfect gas so a real gas equation of state is used to close the governing equations (unlike air, which uses the ideal gas equation for closure). As the products expand outward from the detonation point, they mix with ambient air and create a mixing region where both of the state equations must be satisfied. One of the more accurate, yet computationally expensive, methods to deal with this is a scheme that iterates between the two equations of state until pressure and thermal equilibrium are achieved inside of each computational cell. This work strives to create a multi-fidelity surrogate model of this process. We then study the performance of the model with respect to the iterative method by performing both gas-only and particle laden flow simulations using an Eulerian-Lagrangian approach with a finite volume code. Specifically, the model's (i) computational speed, (ii) memory requirements and (iii) computational accuracy are analyzed to show the benefits of this novel modeling approach. This work was supported by the U.S. Department of Energy, National Nuclear Security Administration, Advanced Simulation and Computing Program, as a Cooperative Agreement under the Predictive Science Academic Alliance Program, under Contract No. DE-NA00023.

Nonunitary quantum computation in the ground space of local Hamiltonians

NASA Astrophysics Data System (ADS)

Usher, Naïri; Hoban, Matty J.; Browne, Dan E.

2017-09-01

A central result in the study of quantum Hamiltonian complexity is that the k -local Hamiltonian problem is quantum-Merlin-Arthur-complete. In that problem, we must decide if the lowest eigenvalue of a Hamiltonian is bounded below some value, or above another, promised one of these is true. Given the ground state of the Hamiltonian, a quantum computer can determine this question, even if the ground state itself may not be efficiently quantum preparable. Kitaev's proof of QMA-completeness encodes a unitary quantum circuit in QMA into the ground space of a Hamiltonian. However, we now have quantum computing models based on measurement instead of unitary evolution; furthermore, we can use postselected measurement as an additional computational tool. In this work, we generalize Kitaev's construction to allow for nonunitary evolution including postselection. Furthermore, we consider a type of postselection under which the construction is consistent, which we call tame postselection. We consider the computational complexity consequences of this construction and then consider how the probability of an event upon which we are postselecting affects the gap between the ground-state energy and the energy of the first excited state of its corresponding Hamiltonian. We provide numerical evidence that the two are not immediately related by giving a family of circuits where the probability of an event upon which we postselect is exponentially small, but the gap in the energy levels of the Hamiltonian decreases as a polynomial.

The effect of technology on student science achievement

NASA Astrophysics Data System (ADS)

Hilton, June Kraft

2003-10-01

Prior research indicates that technology has had little effect on raising student achievement. Little empirical research exists, however, studying the effects of technology as a tool to improve student achievement through development of higher order thinking skills. Also, prior studies have not focused on the manner in which technology is being used in the classroom and at home to enhance teaching and learning. Empirical data from a secondary school representative of those in California were analyzed to determine the effects of technology on student science achievement. The quantitative analysis methods for the school data study included a multiple linear path analysis, using final course grade as the ultimate exogenous variable. In addition, empirical data from a nationwide survey on how Americans use the Internet were disaggregated by age and analyzed to determine the relationships between computer and Internet experience and (a) Internet use at home for school assignments and (b) more general computer use at home for school assignments for school age children. Analysis of data collected from the a "A Nation Online" Survey conducted by the United States Census Bureau assessed these relationships via correlations and cross-tabulations. Finally, results from these data analyses were assessed in conjunction with systemic reform efforts from 12 states designed to address improvements in science and mathematics education in light of the Third International Mathematics and Science Survey (TIMSS). Examination of the technology efforts in those states provided a more nuanced understanding of the impact technology has on student achievement. Key findings included evidence that technology training for teachers increased their use of the computer for instruction but students' final science course grade did not improve; school age children across the country did not use the computer at home for such higher-order cognitive activities as graphics and design or spreadsheets/databases; and states whose systemic reform initiatives included a mix of capacity building and alignment to state standards realized improved student achievement on the 2000 NAEP Science Assessment.

Electronic Structure of Transition Metal Clusters, Actinide Complexes and Their Reactivities

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

Krishnan Balasubramanian

2009-07-18

This is a continuing DOE-BES funded project on transition metal and actinide containing species, aimed at the electronic structure and spectroscopy of transition metal and actinide containing species. While a long term connection of these species is to catalysis and environmental management of high-level nuclear wastes, the immediate relevance is directly to other DOE-BES funded experimental projects at DOE-National labs and universities. There are a number of ongoing gas-phase spectroscopic studies of these species at various places, and our computational work has been inspired by these experimental studies and we have also inspired other experimental and theoretical studies. Thus ourmore » studies have varied from spectroscopy of diatomic transition metal carbides to large complexes containing transition metals, and actinide complexes that are critical to the environment. In addition, we are continuing to make code enhancements and modernization of ALCHEMY II set of codes and its interface with relativistic configuration interaction (RCI). At present these codes can carry out multi-reference computations that included up to 60 million configurations and multiple states from each such CI expansion. ALCHEMY II codes have been modernized and converted to a variety of platforms such as Windows XP, and Linux. We have revamped the symbolic CI code to automate the MRSDCI technique so that the references are automatically chosen with a given cutoff from the CASSCF and thus we are doing accurate MRSDCI computations with 10,000 or larger reference space of configurations. The RCI code can also handle a large number of reference configurations, which include up to 10,000 reference configurations. Another major progress is in routinely including larger basis sets up to 5g functions in thee computations. Of course higher angular momenta functions can also be handled using Gaussian and other codes with other methods such as DFT, MP2, CCSD(T), etc. We have also calibrated our RECP methods with all-electron Douglas-Kroll relativistic methods. We have the capabilities for computing full CI extrapolations including spin-orbit effects and several one-electron properties and electron density maps including spin-orbit effects. We are continuously collaborating with several experimental groups around the country and at National Labs to carry out computational studies on the DOE-BES funded projects. The past work in the last 3 years was primarily motivated and driven by the concurrent or recent experimental studies on these systems. We were thus significantly benefited by coordinating our computational efforts with experimental studies. The interaction between theory and experiment has resulted in some unique and exciting opportunities. For example, for the very first time ever, the upper spin-orbit component of a heavy trimer such as Au{sub 3} was experimentally observed as a result of our accurate computational study on the upper electronic states of gold trimer. Likewise for the first time AuH{sub 2} could be observed and interpreted clearly due to our computed potential energy surfaces that revealed the existence of a large barrier to convert the isolated AuH{sub 2} back to Au and H{sub 2}. We have also worked on yet to be observed systems and have made predictions for future experiments. We have computed the spectroscopic and thermodynamic properties of transition metal carbides transition metal clusters and compared our electronic states to the anion photodetachment spectra of Lai Sheng Wang. Prof Mike Morse and coworkers(funded also by DOE-BES) and Prof Stimle and coworkers(also funded by DOE-BES) are working on the spectroscopic properties of transition metal carbides and nitrides. Our predictions on the excited states of transition metal clusters such as Hf{sub 3}, Nb{sub 2}{sup +} etc., have been confirmed experimentally by Prof. Lombardi and coworkers using resonance Raman spectroscopy. We have also been studying larger complexes critical to the environmental management of high-level nuclear wastes. In collaboration with experimental colleague Prof Hieno Nitsche (Berkeley) and Dr. Pat Allen (Livermore, EXAFS) we have studied the uranyl complexes with silicates and carbonates. It should be stressed that although our computed ionization potential of uranium oxide was in conflict with the existing experimental data at the time, a subsequent gas-phase experimental work by Prof Mike Haven and coworkers published as communication in JACS confirmed our computed result to within 0.1 eV. This provides considerable confidence that the computed results in large basis sets with highly-correlated wave functions have excellent accuracies and they have the capabilities to predict the excited states also with great accuracy. Computations of actinide complexes (Uranyl and plutonyl complexes) are critical to management of high-level nuclear wastes.« less

Efficient universal blind quantum computation.

PubMed

Giovannetti, Vittorio; Maccone, Lorenzo; Morimae, Tomoyuki; Rudolph, Terry G

2013-12-06

We give a cheat sensitive protocol for blind universal quantum computation that is efficient in terms of computational and communication resources: it allows one party to perform an arbitrary computation on a second party's quantum computer without revealing either which computation is performed, or its input and output. The first party's computational capabilities can be extremely limited: she must only be able to create and measure single-qubit superposition states. The second party is not required to use measurement-based quantum computation. The protocol requires the (optimal) exchange of O(Jlog2(N)) single-qubit states, where J is the computational depth and N is the number of qubits needed for the computation.

Education's Role in Determining New Industrial Plant Locations: A State Study.

ERIC Educational Resources Information Center

Baker, Richard A.; Wilmoth, James N.

1989-01-01

Reports results of a study to determine if education, in general, and factors related to vocational education, in particular, were considered in location decisions in a southern state. Analyzes data collected through on-site interviews with chief executive officers of 25 plants chosen randomly from results of a computer-assisted sort procedure.…

HT2DINV: A 2D forward and inverse code for steady-state and transient hydraulic tomography problems

NASA Astrophysics Data System (ADS)

Soueid Ahmed, A.; Jardani, A.; Revil, A.; Dupont, J. P.

2015-12-01

Hydraulic tomography is a technique used to characterize the spatial heterogeneities of storativity and transmissivity fields. The responses of an aquifer to a source of hydraulic stimulations are used to recover the features of the estimated fields using inverse techniques. We developed a 2D free source Matlab package for performing hydraulic tomography analysis in steady state and transient regimes. The package uses the finite elements method to solve the ground water flow equation for simple or complex geometries accounting for the anisotropy of the material properties. The inverse problem is based on implementing the geostatistical quasi-linear approach of Kitanidis combined with the adjoint-state method to compute the required sensitivity matrices. For undetermined inverse problems, the adjoint-state method provides a faster and more accurate approach for the evaluation of sensitivity matrices compared with the finite differences method. Our methodology is organized in a way that permits the end-user to activate parallel computing in order to reduce the computational burden. Three case studies are investigated demonstrating the robustness and efficiency of our approach for inverting hydraulic parameters.

Mapping the Braiding Properties of Non-Abelian FQHE Liquids.

NASA Astrophysics Data System (ADS)

Prodan, Emil; Haldane, F. D. M.

2007-03-01

Non-Abelian FQHE (NAFQHE) states have elementary excitations that cannot be individually locally-created. When widely separated, they give rise to topological (quasi-)degeneracy of the quantum states; braiding of such non-Abelian quasiparticles (NAQP's) implements unitary transformations among the degenerate states that may be useful for ``topological quantum computing'' (TQC). We have developed a new technique for explicit computation of NAQP braiding in models exhibiting ideal NAFQHE behavior (where the topological degeneracy is exact), in particular the Moore-Read ν = 5/2 state. For systems of small numbers of NAQP's on a sphere, we have computed the non-Abelian Berry curvature and Hilbert space metric, as one NAQP is moved relative to a fixed configuration of the others, showing how the topological properties develop as the system size (NAQP separation) increases. We also studied the effect of perturbations (Coulomb interaction and substrate potentials) that lift the exact degeneracy, and become the dominant corrections when NAQP's are brought together so that quantum measurements can be made; these effects are likely to be crucial in determining whether TQC is viable in NAFQHE systems.

A mixed analog/digital chaotic neuro-computer system for quadratic assignment problems.

PubMed

Horio, Yoshihiko; Ikeguchi, Tohru; Aihara, Kazuyuki

2005-01-01

We construct a mixed analog/digital chaotic neuro-computer prototype system for quadratic assignment problems (QAPs). The QAP is one of the difficult NP-hard problems, and includes several real-world applications. Chaotic neural networks have been used to solve combinatorial optimization problems through chaotic search dynamics, which efficiently searches optimal or near optimal solutions. However, preliminary experiments have shown that, although it obtained good feasible solutions, the Hopfield-type chaotic neuro-computer hardware system could not obtain the optimal solution of the QAP. Therefore, in the present study, we improve the system performance by adopting a solution construction method, which constructs a feasible solution using the analog internal state values of the chaotic neurons at each iteration. In order to include the construction method into our hardware, we install a multi-channel analog-to-digital conversion system to observe the internal states of the chaotic neurons. We show experimentally that a great improvement in the system performance over the original Hopfield-type chaotic neuro-computer is obtained. That is, we obtain the optimal solution for the size-10 QAP in less than 1000 iterations. In addition, we propose a guideline for parameter tuning of the chaotic neuro-computer system according to the observation of the internal states of several chaotic neurons in the network.

The Role of the State Education Agency (SEA) in Influencing the Statewide Adoption of Computer-Based K12 Accountability Assessments

ERIC Educational Resources Information Center

Cano, Diana Wright

2017-01-01

State Education Agencies (SEAs) face challenges to the implementation of computer-based accountability assessments. The change in the accountability assessments from paper-based to computer-based demands action from the states to enable schools and districts to build their technical capacity, train the staff, provide practice opportunities to the…

The State of Computers in the State of Arkansas.

ERIC Educational Resources Information Center

Schoppmeyer, Martin W.; And Others

To explore and document the status of computer use in Arkansas, a survey was sent to each of the 310 school superintendents in the state, and 221 surveys were returned. Results indicated that only a minority of the schools had a computer in every room; these tended to be placed in lower grade classrooms. Excepting kindergarten, the majority of…

Computer Technologies: Attitudes and Self-Efficacy across Undergraduate Disciplines.

ERIC Educational Resources Information Center

Kinzie, Mable B.; And Others

1994-01-01

A study of 359 undergraduate students in business (n=125), education (n=111), and nursing (n=123) in 3 state university systems investigated the use of 2 affective measures concerning aspects of computer technology. Data on construct validity, relationship between results of the two measures, and implications for future research are reported.…

Computer-Based Information System Cultivated To Support a College of Education.

ERIC Educational Resources Information Center

Smith, Gary R.

This brief paper discusses four of the computer applications explored at Wayne State University over the past decade to provide alternative solutions to problems commonly encountered in teacher education and in providing support for the classroom teacher. These studies examined only databases that are available in the public domain; obtained…

Computational Nonlinear Morphology with Emphasis on Semitic Languages. Studies in Natural Language Processing.

ERIC Educational Resources Information Center

Kiraz, George Anton

This book presents a tractable computational model that can cope with complex morphological operations, especially in Semitic languages, and less complex morphological systems present in Western languages. It outlines a new generalized regular rewrite rule system that uses multiple finite-state automata to cater to root-and-pattern morphology,…

Transnational Computer Use in Urban Latino Immigrant Communities: Implications for Schooling

ERIC Educational Resources Information Center

Sanchez, Patricia; Salazar, Malena

2012-01-01

This article examines the ways in which transnational Latino immigrants in urban communities use computer technology. Drawing from a 3-year ethnographic study, it focuses on three second-generation transnational female youth, their families, and members of their respective immigrant networks. Data were collected in both the United States and…

Comparing Student Performance on Paper-and-Pencil and Computer-Based-Tests

ERIC Educational Resources Information Center

Hardcastle, Joseph; Herrmann-Abell, Cari F.; DeBoer, George E.

2017-01-01

Can student performance on computer-based tests (CBT) and paper-and-pencil tests (PPT) be considered equivalent measures of student knowledge? States and school districts are grappling with this question, and although studies addressing this question are growing, additional research is needed. We report on the performance of students who took…

Wrangling Software: Computing Professionals and the Interpretation of Software Ownership in the University Computing Environment

ERIC Educational Resources Information Center

Cleveland, Lara L.

2011-01-01

This project explores the way information about law is transformed into organizational policies and practices. Existing literature emphasizes the state and organized professional groups as primary interpreters of the law and as creators of legal implementation strategies in the organizational setting. This case study of university responses to…

Visual Perspectives within Educational Computer Games: Effects on Presence and Flow within Virtual Immersive Learning Environments

ERIC Educational Resources Information Center

Scoresby, Jon; Shelton, Brett E.

2011-01-01

The mis-categorizing of cognitive states involved in learning within virtual environments has complicated instructional technology research. Further, most educational computer game research does not account for how learning activity is influenced by factors of game content and differences in viewing perspectives. This study is a qualitative…

Pennsylvania's Transition to Enterprise Computing as a Study in Strategic Alignment

ERIC Educational Resources Information Center

Sawyer, Steve; Hinnant, Charles C.; Rizzuto, Tracey

2008-01-01

We theorize about the strategic alignment of computing with organizational mission, using the Commonwealth of Pennsylvania's efforts to pursue digital government initiatives as evidence. To do this we draw on a decade (1995-2004) of changes in Pennsylvania to characterize how a state government shifts from an organizational to an enterprise…

American History. Computer Programs.

ERIC Educational Resources Information Center

Lengel, James G.

1983-01-01

THE FOLLOWING IS THE FULL TEXT OF THIS DOCUMENT: Seven interactive computer programs are available to help with the study of American History. They cover the period of the 17th century up through the present day, and involve a variety of approaches to instruction. These programs were conceived and programmed by Jim Lengel, a former state social…

Universal Blind Quantum Computation

NASA Astrophysics Data System (ADS)

Fitzsimons, Joseph; Kashefi, Elham

2012-02-01

Blind Quantum Computing (BQC) allows a client to have a server carry out a quantum computation for them such that the client's inputs, outputs and computation remain private. Recently we proposed a universal unconditionally secure BQC scheme, based on the conceptual framework of the measurement-based quantum computing model, where the client only needs to be able to prepare single qubits in separable states randomly chosen from a finite set and send them to the server, who has the balance of the required quantum computational resources. Here we present a refinement of the scheme which vastly expands the class of quantum circuits which can be directly implemented as a blind computation, by introducing a new class of resource states which we term dotted-complete graph states and expanding the set of single qubit states the client is required to prepare. These two modifications significantly simplify the overall protocol and remove the previously present restriction that only nearest-neighbor circuits could be implemented as blind computations directly. As an added benefit, the refined protocol admits a substantially more intuitive and simplified verification mechanism, allowing the correctness of a blind computation to be verified with arbitrarily small probability of error.

Impact of coverage on the reliability of a fault tolerant computer

NASA Technical Reports Server (NTRS)

Bavuso, S. J.

1975-01-01

A mathematical reliability model is established for a reconfigurable fault tolerant avionic computer system utilizing state-of-the-art computers. System reliability is studied in light of the coverage probabilities associated with the first and second independent hardware failures. Coverage models are presented as a function of detection, isolation, and recovery probabilities. Upper and lower bonds are established for the coverage probabilities and the method for computing values for the coverage probabilities is investigated. Further, an architectural variation is proposed which is shown to enhance coverage.

Experimental and Computational Study fo CH, CH*, and OH* in an Axisymmetric Laminar Diffusion Flame

NASA Technical Reports Server (NTRS)

Walsh, K. T.

1998-01-01

In this study, we extend the results of previous combined numerical and experimental investigations of an axisymmetric laminar diffusion flame in which difference Raman spectroscopy, laser-induced fluorescence (LIF), and a multidimensional flame model were used to generate profiles of the temperature and major and minor species. A procedure is outlined by which the number densities of ground-state CH (X(sup 2)II) excited-state CH (A(sup 2)Delta, denoted CH*), and excited-state OH (A(sup 2)Sigma, denoted OH*) are measured and modeled. CH* and OH* number densities are deconvoluted from line-of-sight flame-emission measurements. Ground-state CH is measured using linear LIF. The computations are done with GRI Mech 2.11 as well as an alternate hydrocarbon mechanism. In both cases, additional reactions for the production and consumption of CH* and OH* are added from recent kinetic studies. Collisional quenching and spontaneous emission are responsible for the de-excitation of the excited-state radicals. As with our previous investigations, GRI Mech 2.11 continues to produce very good agreement with the overall flame length observed in the experiments, while significantly under predicting the flame lift-off height. The alternate kinetic scheme is much more accurate in predicting lift-off height but overpredicts the over-all flame length. Ground-state CH profiles predicted with GRI Mech 2.11 are in excellent agreement with the corresponding measurements, regarding both spatial distribution and absolute concentration (measured at 4 ppm) of the CH radical. Calculations of the excited-state species show reasonable agreement with the measurements as far as spatial distribution and overall characteristics are concerned. For OH*, the measured peak mole fraction, 1.3 x 10(exp -8), compared well with computed peaks, while the measured peak level for CH*, 2 x 10(exp -9), was severely underpredicted by both kinetic schemes, indicating that the formation and destruction kinetics associated with excited-state species in flames require further research.

A computer case definition for sudden cardiac death.

PubMed

Chung, Cecilia P; Murray, Katherine T; Stein, C Michael; Hall, Kathi; Ray, Wayne A

2010-06-01

To facilitate studies of medications and sudden cardiac death, we developed and validated a computer case definition for these deaths. The study of community dwelling Tennessee Medicaid enrollees 30-74 years of age utilized a linked database with Medicaid inpatient/outpatient files, state death certificate files, and a state 'all-payers' hospital discharge file. The computerized case definition was developed from a retrospective cohort study of sudden cardiac deaths occurring between 1990 and 1993. Medical records for 926 potential cases had been adjudicated for this study to determine if they met the clinical definition for sudden cardiac death occurring in the community and were likely to be due to ventricular tachyarrhythmias. The computerized case definition included deaths with (1) no evidence of a terminal hospital admission/nursing home stay in any of the data sources; (2) an underlying cause of death code consistent with sudden cardiac death; and (3) no terminal procedures inconsistent with unresuscitated cardiac arrest. This definition was validated in an independent sample of 174 adjudicated deaths occurring between 1994 and 2005. The positive predictive value of the computer case definition was 86.0% in the development sample and 86.8% in the validation sample. The positive predictive value did not vary materially for deaths coded according to the ICO-9 (1994-1998, positive predictive value = 85.1%) or ICD-10 (1999-2005, 87.4%) systems. A computerized Medicaid database, linked with death certificate files and a state hospital discharge database, can be used for a computer case definition of sudden cardiac death. Copyright (c) 2009 John Wiley & Sons, Ltd.

OASIS connections: results from an evaluation study.

PubMed

Czaja, Sara J; Lee, Chin Chin; Branham, Janice; Remis, Peggy

2012-10-01

The objectives of this study were to evaluate a community-based basic computer and Internet training program designed for older adults, provide recommendations for program refinement, and gather preliminary information on program sustainability. The program was developed by the OASIS Institute, a nonprofit agency serving older adults and implemented in 4 cities by community trainers across the United States. One hundred and ninety-six adults aged 40-90 years were assigned to the training or a wait-list control group. Knowledge of computers and the Internet, attitudes toward computers, and computer/Internet use were assessed at baseline, posttraining, and 3 months posttraining. The program was successful in increasing the computer/Internet skills of the trainees. The data indicated a significant increase in computer and Internet knowledge and comfort with computers among those who received the training. Further, those who completed the course reported an increase in both computer and Internet use 3 months posttraining. The findings indicate that a community-based computer and Internet training program delivered by community instructors can be effective in terms of increasing computer and Internet skills and comfort with computer technology among older adults.

Computational studies of solid-state alkali conduction in rechargeable alkali-ion batteries

DOE PAGES

Deng, Zhi; Mo, Yifei; Ong, Shyue Ping

2016-03-25

The facile conduction of alkali ions in a crystal host is of crucial importance in rechargeable alkali-ion batteries, the dominant form of energy storage today. In this review, we provide a comprehensive survey of computational approaches to study solid-state alkali diffusion. We demonstrate how these methods have provided useful insights into the design of materials that form the main components of a rechargeable alkali-ion battery, namely the electrodes, superionic conductor solid electrolytes and interfaces. We will also provide a perspective on future challenges and directions. Here, the scope of this review includes the monovalent lithium- and sodium-ion chemistries that aremore » currently of the most commercial interest.« less

Findings in resting-state fMRI by differences from K-means clustering.

PubMed

Chyzhyk, Darya; Graña, Manuel

2014-01-01

Resting state fMRI has growing number of studies with diverse aims, always centered on some kind of functional connectivity biomarker obtained from correlation regarding seed regions, or by analytical decomposition of the signal towards the localization of the spatial distribution of functional connectivity patterns. In general, studies are computationally costly and very sensitive to noise and preprocessing of data. In this paper we consider clustering by K-means as a exploratory procedure which can provide some results with little computational effort, due to efficient implementations that are readily available. We demonstrate the approach on a dataset of schizophrenia patients, finding differences between patients with and without auditory hallucinations.

Design of a Mobile Brain Computer Interface-Based Smart Multimedia Controller

PubMed Central

Tseng, Kevin C.; Lin, Bor-Shing; Wong, Alice May-Kuen; Lin, Bor-Shyh

2015-01-01

Music is a way of expressing our feelings and emotions. Suitable music can positively affect people. However, current multimedia control methods, such as manual selection or automatic random mechanisms, which are now applied broadly in MP3 and CD players, cannot adaptively select suitable music according to the user’s physiological state. In this study, a brain computer interface-based smart multimedia controller was proposed to select music in different situations according to the user’s physiological state. Here, a commercial mobile tablet was used as the multimedia platform, and a wireless multi-channel electroencephalograph (EEG) acquisition module was designed for real-time EEG monitoring. A smart multimedia control program built in the multimedia platform was developed to analyze the user’s EEG feature and select music according his/her state. The relationship between the user’s state and music sorted by listener’s preference was also examined in this study. The experimental results show that real-time music biofeedback according a user’s EEG feature may positively improve the user’s attention state. PMID:25756862

Three-dimensional infinite order sudden quantum theory for indirect photodissociation processes. Application to the photofragment yield spectrum of NOCl in the region of the T1(13A″) ←S0(11A') transition. Fragment rotational distributions and thermal averages

NASA Astrophysics Data System (ADS)

Grinberg, Horacio; Freed, Karl F.; Williams, Carl J.

1997-08-01

The analytical infinite order sudden (IOS) quantum theory of triatomic photodissociation, developed in paper I, is applied to study the indirect photodissociation of NOCl through a real or virtual intermediate state. The theory uses the IOS approximation for the dynamics in the final dissociative channels and an Airy function approximation for the continuum functions. The transition is taken as polarized in the plane of the molecule; symmetric top wave functions are used for both the initial and intermediate bound states; and simple semiempirical model potentials are employed for each state. The theory provides analytical expressions for the photofragment yield spectrum for producing particular final fragment ro-vibrational states as a function of the photon excitation energy. Computations are made of the photofragment excitation spectrum of NOCl in the region of the T1(13A″)←S0(11A') transition for producing the NO fragment in the vibrational states nNO=0, 1, and 2. The computed spectra for the unexcited nNO==0 and excited nNO=2 states are in reasonable agreement with experiment. However, some discrepancies are observed for the singly excited nNO=1 vibrational state, indicating deficiencies in the semiempirical potential energy surface. Computations for two different orientations of the in-plane transition dipole moment produce very similar excitation spectra. Calculations of fragment rotational distributions are performed for high values of the total angular momentum J, a feature that would be very difficult to perform with close-coupled methods. Computations are also made of the thermally averaged rotational energy distributions to simulate the conditions in actual supersonic jet experiments.

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

PubMed

Eisfeld, Wolfgang; Viel, Alexandra

2017-01-21

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

Quantum vertex model for reversible classical computing.

PubMed

Chamon, C; Mucciolo, E R; Ruckenstein, A E; Yang, Z-C

2017-05-12

Mappings of classical computation onto statistical mechanics models have led to remarkable successes in addressing some complex computational problems. However, such mappings display thermodynamic phase transitions that may prevent reaching solution even for easy problems known to be solvable in polynomial time. Here we map universal reversible classical computations onto a planar vertex model that exhibits no bulk classical thermodynamic phase transition, independent of the computational circuit. Within our approach the solution of the computation is encoded in the ground state of the vertex model and its complexity is reflected in the dynamics of the relaxation of the system to its ground state. We use thermal annealing with and without 'learning' to explore typical computational problems. We also construct a mapping of the vertex model into the Chimera architecture of the D-Wave machine, initiating an approach to reversible classical computation based on state-of-the-art implementations of quantum annealing.

Quantum vertex model for reversible classical computing

NASA Astrophysics Data System (ADS)

Chamon, C.; Mucciolo, E. R.; Ruckenstein, A. E.; Yang, Z.-C.

2017-05-01

Mappings of classical computation onto statistical mechanics models have led to remarkable successes in addressing some complex computational problems. However, such mappings display thermodynamic phase transitions that may prevent reaching solution even for easy problems known to be solvable in polynomial time. Here we map universal reversible classical computations onto a planar vertex model that exhibits no bulk classical thermodynamic phase transition, independent of the computational circuit. Within our approach the solution of the computation is encoded in the ground state of the vertex model and its complexity is reflected in the dynamics of the relaxation of the system to its ground state. We use thermal annealing with and without `learning' to explore typical computational problems. We also construct a mapping of the vertex model into the Chimera architecture of the D-Wave machine, initiating an approach to reversible classical computation based on state-of-the-art implementations of quantum annealing.

Accurate chemical master equation solution using multi-finite buffers

DOE PAGES

Cao, Youfang; Terebus, Anna; Liang, Jie

2016-06-29

Here, the discrete chemical master equation (dCME) provides a fundamental framework for studying stochasticity in mesoscopic networks. Because of the multiscale nature of many networks where reaction rates have a large disparity, directly solving dCMEs is intractable due to the exploding size of the state space. It is important to truncate the state space effectively with quantified errors, so accurate solutions can be computed. It is also important to know if all major probabilistic peaks have been computed. Here we introduce the accurate CME (ACME) algorithm for obtaining direct solutions to dCMEs. With multifinite buffers for reducing the state spacemore » by $O(n!)$, exact steady-state and time-evolving network probability landscapes can be computed. We further describe a theoretical framework of aggregating microstates into a smaller number of macrostates by decomposing a network into independent aggregated birth and death processes and give an a priori method for rapidly determining steady-state truncation errors. The maximal sizes of the finite buffers for a given error tolerance can also be precomputed without costly trial solutions of dCMEs. We show exactly computed probability landscapes of three multiscale networks, namely, a 6-node toggle switch, 11-node phage-lambda epigenetic circuit, and 16-node MAPK cascade network, the latter two with no known solutions. We also show how probabilities of rare events can be computed from first-passage times, another class of unsolved problems challenging for simulation-based techniques due to large separations in time scales. Overall, the ACME method enables accurate and efficient solutions of the dCME for a large class of networks.« less

Accurate chemical master equation solution using multi-finite buffers

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

Cao, Youfang; Terebus, Anna; Liang, Jie

Here, the discrete chemical master equation (dCME) provides a fundamental framework for studying stochasticity in mesoscopic networks. Because of the multiscale nature of many networks where reaction rates have a large disparity, directly solving dCMEs is intractable due to the exploding size of the state space. It is important to truncate the state space effectively with quantified errors, so accurate solutions can be computed. It is also important to know if all major probabilistic peaks have been computed. Here we introduce the accurate CME (ACME) algorithm for obtaining direct solutions to dCMEs. With multifinite buffers for reducing the state spacemore » by $O(n!)$, exact steady-state and time-evolving network probability landscapes can be computed. We further describe a theoretical framework of aggregating microstates into a smaller number of macrostates by decomposing a network into independent aggregated birth and death processes and give an a priori method for rapidly determining steady-state truncation errors. The maximal sizes of the finite buffers for a given error tolerance can also be precomputed without costly trial solutions of dCMEs. We show exactly computed probability landscapes of three multiscale networks, namely, a 6-node toggle switch, 11-node phage-lambda epigenetic circuit, and 16-node MAPK cascade network, the latter two with no known solutions. We also show how probabilities of rare events can be computed from first-passage times, another class of unsolved problems challenging for simulation-based techniques due to large separations in time scales. Overall, the ACME method enables accurate and efficient solutions of the dCME for a large class of networks.« less

ASP-based method for the enumeration of attractors in non-deterministic synchronous and asynchronous multi-valued networks.

PubMed

Ben Abdallah, Emna; Folschette, Maxime; Roux, Olivier; Magnin, Morgan

2017-01-01

This paper addresses the problem of finding attractors in biological regulatory networks. We focus here on non-deterministic synchronous and asynchronous multi-valued networks, modeled using automata networks (AN). AN is a general and well-suited formalism to study complex interactions between different components (genes, proteins,...). An attractor is a minimal trap domain, that is, a part of the state-transition graph that cannot be escaped. Such structures are terminal components of the dynamics and take the form of steady states (singleton) or complex compositions of cycles (non-singleton). Studying the effect of a disease or a mutation on an organism requires finding the attractors in the model to understand the long-term behaviors. We present a computational logical method based on answer set programming (ASP) to identify all attractors. Performed without any network reduction, the method can be applied on any dynamical semantics. In this paper, we present the two most widespread non-deterministic semantics: the asynchronous and the synchronous updating modes. The logical approach goes through a complete enumeration of the states of the network in order to find the attractors without the necessity to construct the whole state-transition graph. We realize extensive computational experiments which show good performance and fit the expected theoretical results in the literature. The originality of our approach lies on the exhaustive enumeration of all possible (sets of) states verifying the properties of an attractor thanks to the use of ASP. Our method is applied to non-deterministic semantics in two different schemes (asynchronous and synchronous). The merits of our methods are illustrated by applying them to biological examples of various sizes and comparing the results with some existing approaches. It turns out that our approach succeeds to exhaustively enumerate on a desktop computer, in a large model (100 components), all existing attractors up to a given size (20 states). This size is only limited by memory and computation time.

Hybrid architecture for encoded measurement-based quantum computation

PubMed Central

Zwerger, M.; Briegel, H. J.; Dür, W.

2014-01-01

We present a hybrid scheme for quantum computation that combines the modular structure of elementary building blocks used in the circuit model with the advantages of a measurement-based approach to quantum computation. We show how to construct optimal resource states of minimal size to implement elementary building blocks for encoded quantum computation in a measurement-based way, including states for error correction and encoded gates. The performance of the scheme is determined by the quality of the resource states, where within the considered error model a threshold of the order of 10% local noise per particle for fault-tolerant quantum computation and quantum communication. PMID:24946906

Systems and methods for rapid processing and storage of data

DOEpatents

Stalzer, Mark A.

2017-01-24

Systems and methods of building massively parallel computing systems using low power computing complexes in accordance with embodiments of the invention are disclosed. A massively parallel computing system in accordance with one embodiment of the invention includes at least one Solid State Blade configured to communicate via a high performance network fabric. In addition, each Solid State Blade includes a processor configured to communicate with a plurality of low power computing complexes interconnected by a router, and each low power computing complex includes at least one general processing core, an accelerator, an I/O interface, and cache memory and is configured to communicate with non-volatile solid state memory.

Transuranic Computational Chemistry.

PubMed

Kaltsoyannis, Nikolas

2018-02-26

Recent developments in the chemistry of the transuranic elements are surveyed, with particular emphasis on computational contributions. Examples are drawn from molecular coordination and organometallic chemistry, and from the study of extended solid systems. The role of the metal valence orbitals in covalent bonding is a particular focus, especially the consequences of the stabilization of the 5f orbitals as the actinide series is traversed. The fledgling chemistry of transuranic elements in the +II oxidation state is highlighted. Throughout, the symbiotic interplay of experimental and computational studies is emphasized; the extraordinary challenges of experimental transuranic chemistry afford computational chemistry a particularly valuable role at the frontier of the periodic table. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

76 FR 12984 - Privacy Act of 1974; Notice of a Computer Matching Program Between HUD and the United States...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-03-09

... of a Computer Matching Program Between HUD and the United States Department of Veterans Affairs (VA) AGENCY: Office of the Chief Information Officer, HUD. ACTION: Notice of a computer matching program... the Computer Matching and Privacy Protection Act of 1988 (Pub. L. 100-503), and the Office of...

Compact Method for Modeling and Simulation of Memristor Devices

DTIC Science & Technology

2011-08-01

single-valued equations. 15. SUBJECT TERMS Memristor, Neuromorphic , Cognitive, Computing, Memory, Emerging Technology, Computational Intelligence 16...resistance state depends on its previous state and present electrical biasing conditions, and when combined with transistors in a hybrid chip ...computers, reconfigurable electronics and neuromorphic computing [3,4]. According to Chua [4], the memristor behaves like a linear resistor with

Interaction of external conditions with the internal flowfield in liquid rocket engines - A computational study

NASA Technical Reports Server (NTRS)

Trinh, H. P.; Gross, K. W.

1989-01-01

Computational studies have been conducted to examine the capability of a CFD code by simulating the steady state thrust chamber internal flow. The SSME served as the sample case, and significant parameter profiles are presented and discussed. Performance predictions from TDK, the recommended JANNAF reference computer program, are compared with those from PHOENICS to establish the credibility of its results. The investigation of an overexpanded nozzle flow is particularly addressed since it plays an important role in the area ratio selection of future rocket engines. Experience gained during this uncompleted flow separation study and future steps are outlined.

Models of Dynamic Relations Among Service Activities, System State and Service Quality on Computer and Network Systems

DTIC Science & Technology

2010-01-01

Service quality on computer and network systems has become increasingly important as many conventional service transactions are moved online. Service quality of computer and network services can be measured by the performance of the service process in throughput, delay, and so on. On a computer and network system, competing service requests of users and associated service activities change the state of limited system resources which in turn affects the achieved service ...relations of service activities, system state and service

A cross-sectional study of the effects of load carriage on running characteristics and tibial mechanical stress: implications for stress fracture injuries in women

DTIC Science & Technology

2017-03-23

performance computing resources made available by the US Department of Defense High Performance Computing Modernization Program at the Air Force...1Department of Defense Biotechnology High Performance Computing Software Applications Institute, Telemedicine and Advanced Technology Research Center, United...States Army Medical Research and Materiel Command, Fort Detrick, Maryland, USA Full list of author information is available at the end of the article

Quantum Computation using Arrays of N Polar Molecules in Pendular States.

PubMed

Wei, Qi; Cao, Yudong; Kais, Sabre; Friedrich, Bretislav; Herschbach, Dudley

2016-11-18

We investigate several aspects of realizing quantum computation using entangled polar molecules in pendular states. Quantum algorithms typically start from a product state |00⋯0⟩ and we show that up to a negligible error, the ground states of polar molecule arrays can be considered as the unentangled qubit basis state |00⋯0⟩ . This state can be prepared by simply allowing the system to reach thermal equilibrium at low temperature (<1 mK). We also evaluate entanglement, characterized by concurrence of pendular state qubits in dipole arrays as governed by the external electric field, dipole-dipole coupling and number N of molecules in the array. In the parameter regime that we consider for quantum computing, we find that qubit entanglement is modest, typically no greater than 10 -4 , confirming the negligible entanglement in the ground state. We discuss methods for realizing quantum computation in the gate model, measurement-based model, instantaneous quantum polynomial time circuits and the adiabatic model using polar molecules in pendular states. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Quantum computational universality of the Cai-Miyake-Dür-Briegel two-dimensional quantum state from Affleck-Kennedy-Lieb-Tasaki quasichains

NASA Astrophysics Data System (ADS)

Wei, Tzu-Chieh; Raussendorf, Robert; Kwek, Leong Chuan

2011-10-01

Universal quantum computation can be achieved by simply performing single-qubit measurements on a highly entangled resource state, such as cluster states. Cai, Miyake, Dür, and Briegel recently constructed a ground state of a two-dimensional quantum magnet by combining multiple Affleck-Kennedy-Lieb-Tasaki quasichains of mixed spin-3/2 and spin-1/2 entities and by mapping pairs of neighboring spin-1/2 particles to individual spin-3/2 particles [Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.82.052309 82, 052309 (2010)]. They showed that this state enables universal quantum computation by single-spin measurements. Here, we give an alternative understanding of how this state gives rise to universal measurement-based quantum computation: by local operations, each quasichain can be converted to a one-dimensional cluster state and entangling gates between two neighboring logical qubits can be implemented by single-spin measurements. We further argue that a two-dimensional cluster state can be distilled from the Cai-Miyake-Dür-Briegel state.

Protonation States of Homocitrate and Nearby Residues in Nitrogenase Studied by Computational Methods and Quantum Refinement.

PubMed

Cao, Lili; Caldararu, Octav; Ryde, Ulf

2017-09-07

Nitrogenase is the only enzyme that can break the triple bond in N 2 to form two molecules of ammonia. The enzyme has been thoroughly studied with both experimental and computational methods, but there is still no consensus regarding the atomic details of the reaction mechanism. In the most common form, the active site is a MoFe 7 S 9 C(homocitrate) cluster. The homocitrate ligand contains one alcohol and three carboxylate groups. In water solution, the triply deprotonated form dominates, but because the alcohol (and one of the carboxylate groups) coordinate to the Mo ion, this may change in the enzyme. We have performed a series of computational calculations with molecular dynamics (MD), quantum mechanical (QM) cluster, combined QM and molecular mechanics (QM/MM), QM/MM with Poisson-Boltzmann and surface area solvation, QM/MM thermodynamic cycle perturbations, and quantum refinement methods to settle the most probable protonation state of the homocitrate ligand in nitrogenase. The results quite conclusively point out a triply deprotonated form (net charge -3) with a proton shared between the alcohol and one of the carboxylate groups as the most stable at pH 7. Moreover, we have studied eight ionizable protein residues close to the active site with MD simulations and determined the most likely protonation states.

The Relationship between Classworks and Georgia State Testing

ERIC Educational Resources Information Center

Baker, Amanda

2014-01-01

As teachers in Georgia utilize formative assessments to ensure successful performance on the state mandated Criterion Referenced Competency Test (CRCT), it is essential that the data they receive from these assessments are accurate. This study examined the correlation between the computer-assisted instructional program, Classworks, and student…

Crescent Evaluation : appendix F : state-line beacon project : user case studies

DOT National Transportation Integrated Search

1994-02-01

The essence of the AVI "Beacon" concept as it applies to the HELP organization would be to provide location, date, and tune information from the roadside to the on-board computer (OBC). A roadside transmit beacon would be located on the state lines a...

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

Chou, Chia-Chun, E-mail: ccchou@mx.nthu.edu.tw

The Schrödinger–Langevin equation with linear dissipation is integrated by propagating an ensemble of Bohmian trajectories for the ground state of quantum systems. Substituting the wave function expressed in terms of the complex action into the Schrödinger–Langevin equation yields the complex quantum Hamilton–Jacobi equation with linear dissipation. We transform this equation into the arbitrary Lagrangian–Eulerian version with the grid velocity matching the flow velocity of the probability fluid. The resulting equation is simultaneously integrated with the trajectory guidance equation. Then, the computational method is applied to the harmonic oscillator, the double well potential, and the ground vibrational state of methyl iodide.more » The excellent agreement between the computational and the exact results for the ground state energies and wave functions shows that this study provides a synthetic trajectory approach to the ground state of quantum systems.« less

Ab initio study of the ground state surface of Cu3

NASA Technical Reports Server (NTRS)

Langhoff, Stephen R.; Bauschlicher, Charles W., Jr.; Walch, Stephen P.; Laskowski, Bernard C.

1986-01-01

The ground state surface of the metallic trimer Cu3 is investigated theoretically. Relativistic and correlation effects are taken into account in ab initio computations, which are calibrated against analogous computations for the 1Sigma(g)+ state of Cu2; the results are presented in tables and analyzed. The Cu3 ground state is found to have a 2B2 C(2v) structure with angle greater than 60 deg, lying 59/cm below a 2A1 C(2v) geometry and 280/cm below the D(3h) equilateral geometry. These findings are shown to be in good agreement with the experimental measurements of Rohlfing and Valentini (1986) and their analysis (in terms of a Jahn-Teller distortion of 2E-prime equilateral-triangle geometry) by Truhlar et al. (1986).

Distributed Damage Estimation for Prognostics based on Structural Model Decomposition

NASA Technical Reports Server (NTRS)

Daigle, Matthew; Bregon, Anibal; Roychoudhury, Indranil

2011-01-01

Model-based prognostics approaches capture system knowledge in the form of physics-based models of components, and how they fail. These methods consist of a damage estimation phase, in which the health state of a component is estimated, and a prediction phase, in which the health state is projected forward in time to determine end of life. However, the damage estimation problem is often multi-dimensional and computationally intensive. We propose a model decomposition approach adapted from the diagnosis community, called possible conflicts, in order to both improve the computational efficiency of damage estimation, and formulate a damage estimation approach that is inherently distributed. Local state estimates are combined into a global state estimate from which prediction is performed. Using a centrifugal pump as a case study, we perform a number of simulation-based experiments to demonstrate the approach.

Generalized concurrence in boson sampling.

PubMed

Chin, Seungbeom; Huh, Joonsuk

2018-04-17

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

First-Principles Studies of the Excited States and Optical Properties of Xanthene Derivative Chromophores

NASA Astrophysics Data System (ADS)

Hamed, Samia; Sharifzadeh, Sahar; Neaton, Jeffrey

2014-03-01

Elucidation of the energy transfer mechanism in natural photosynthetic systems remains an exciting challenge. In particular, biomimetic protein-pigment complexes provide a unique study space in which individual parameters are adjusted and the impact of those changes captured. Here, we compute the excited state properties of a group of xanthene-derivative chromophores to be employed in the construction of new biomimetic light harvesting frameworks. Excitation energies, transition dipoles, and natural transition orbitals for the low-lying singlet and triplet states of these experimentally-relevant chromophores are obtained from first-principles density functional theory. The performance of several exchange-correlation functionals, including an optimally-tuned range-separated hybrid, are evaluated and compared with many body perturbation theory and experiment. Finally, we will discuss the implication of our results for the bottom-up design of new chromophores. This work is supported by the DOE and computational resources are provided by NERSC.

Topological phases in the Haldane model with spin–spin on-site interactions

NASA Astrophysics Data System (ADS)

Rubio-García, A.; García-Ripoll, J. J.

2018-04-01

Ultracold atom experiments allow the study of topological insulators, such as the non-interacting Haldane model. In this work we study a generalization of the Haldane model with spin–spin on-site interactions that can be implemented on such experiments. We focus on measuring the winding number, a topological invariant, of the ground state, which we compute using a mean-field calculation that effectively captures long-range correlations and a matrix product state computation in a lattice with 64 sites. Our main result is that we show how the topological phases present in the non-interacting model survive until the interactions are comparable to the kinetic energy. We also demonstrate the accuracy of our mean-field approach in efficiently capturing long-range correlations. Based on state-of-the-art ultracold atom experiments, we propose an implementation of our model that can give information about the topological phases.

Rovibrational bound states of SO2 isotopologues. I: Total angular momentum J = 0-10

NASA Astrophysics Data System (ADS)

Kumar, Praveen; Ellis, Joseph; Poirier, Bill

2015-04-01

Isotopic variation of the rovibrational bound states of SO2 for the four stable sulfur isotopes 32-34,36S is investigated in comprehensive detail. In a two-part series, we compute the low-lying energy levels for all values of total angular momentum in the range J = 0-20. All rovibrational levels are computed, to an extremely high level of numerical convergence. The calculations have been carried out using the ScalIT suite of parallel codes. The present study (Paper I) examines the J = 0-10 rovibrational levels, providing unambiguous symmetry and rovibrational label assignments for each computed state. The calculated vibrational energy levels exhibit very good agreement with previously reported experimental and theoretical data. Rovibrational energy levels, calculated without any Coriolis approximations, are reported here for the first time. Among other potential ramifications, this data will facilitate understanding of the origin of mass-independent fractionation of sulfur isotopes in the Archean rock record-of great relevance for understanding the "oxygen revolution".

Clinical state assessment in bipolar patients by means of HRV features obtained with a sensorized T-shirt.

PubMed

Mariani, Sara; Migliorini, Matteo; Tacchino, Giulia; Gentili, Claudio; Bertschy, Gilles; Werner, Sandra; Bianchi, Anna M

2012-01-01

The aim of this study is to identify parameters extracted from the Heart Rate Variability (HRV) signal that correlate to the clinical state in patients affected by bipolar disorder. 25 ECG and activity recordings from 12 patients were obtained by means of a sensorized T-shirt and the clinical state of the subjects was assessed by a psychiatrist. Features in the time and frequency domain were extracted from each signal. HRV features were also used to automatically compute the sleep profile of each subject by means of an Artificial Neural Network, trained on a control group of healthy subjects. From the hypnograms, sleep-specific parameters were computed. All the parameters were compared with those computed on the control group, in order to highlight significant differences in their values during different stages of the pathology. The analysis was performed by grouping the subjects first on the basis of the depression-mania level and then on the basis of the anxiety level.

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

PubMed

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

2011-05-14

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

An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra

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

Goings, Joshua J.; Li, Xiaosong, E-mail: xsli@uw.edu

2016-06-21

One of the challenges of interpreting electronic circular dichroism (ECD) band spectra is that different states may have different rotatory strength signs, determined by their absolute configuration. If the states are closely spaced and opposite in sign, observed transitions may be washed out by nearby states, unlike absorption spectra where transitions are always positive additive. To accurately compute ECD bands, it is necessary to compute a large number of excited states, which may be prohibitively costly if one uses the linear-response time-dependent density functional theory (TDDFT) framework. Here we implement a real-time, atomic-orbital based TDDFT method for computing the entiremore » ECD spectrum simultaneously. The method is advantageous for large systems with a high density of states. In contrast to previous implementations based on real-space grids, the method is variational, independent of nuclear orientation, and does not rely on pseudopotential approximations, making it suitable for computation of chiroptical properties well into the X-ray regime.« less

Geometry of discrete quantum computing

NASA Astrophysics Data System (ADS)

Hanson, Andrew J.; Ortiz, Gerardo; Sabry, Amr; Tai, Yu-Tsung

2013-05-01

Conventional quantum computing entails a geometry based on the description of an n-qubit state using 2n infinite precision complex numbers denoting a vector in a Hilbert space. Such numbers are in general uncomputable using any real-world resources, and, if we have the idea of physical law as some kind of computational algorithm of the universe, we would be compelled to alter our descriptions of physics to be consistent with computable numbers. Our purpose here is to examine the geometric implications of using finite fields Fp and finite complexified fields \\mathbf {F}_{p^2} (based on primes p congruent to 3 (mod4)) as the basis for computations in a theory of discrete quantum computing, which would therefore become a computable theory. Because the states of a discrete n-qubit system are in principle enumerable, we are able to determine the proportions of entangled and unentangled states. In particular, we extend the Hopf fibration that defines the irreducible state space of conventional continuous n-qubit theories (which is the complex projective space \\mathbf {CP}^{2^{n}-1}) to an analogous discrete geometry in which the Hopf circle for any n is found to be a discrete set of p + 1 points. The tally of unit-length n-qubit states is given, and reduced via the generalized Hopf fibration to \\mathbf {DCP}^{2^{n}-1}, the discrete analogue of the complex projective space, which has p^{2^{n}-1} (p-1)\\,\\prod _{k=1}^{n-1} ( p^{2^{k}}+1) irreducible states. Using a measure of entanglement, the purity, we explore the entanglement features of discrete quantum states and find that the n-qubit states based on the complexified field \\mathbf {F}_{p^2} have pn(p - 1)n unentangled states (the product of the tally for a single qubit) with purity 1, and they have pn + 1(p - 1)(p + 1)n - 1 maximally entangled states with purity zero.

Idle waves in high-performance computing

NASA Astrophysics Data System (ADS)

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

2015-01-01

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

A model study of bridge hydraulics

DOT National Transportation Integrated Search

2010-08-01

Most flood studies in the United States use the Army Corps of Engineers HEC-RAS (Hydrologic Engineering : Centers River Analysis System) computer program. This study was carried out to compare results of HEC-RAS : bridge modeling with laboratory e...

Technology Readiness, Internet Self-Efficacy and Computing Experience of Professional Accounting Students

ERIC Educational Resources Information Center

Lai, Ming-Ling

2008-01-01

Purpose: This study aims to assess the state of technology readiness of professional accounting students in Malaysia, to examine their level of internet self-efficacy, to assess their prior computing experience, and to explore if they are satisfied with the professional course that they are pursuing in improving their technology skills.…

Exploration of the Attitudes of Freshman Foreign Language Students toward Using Computers at a Turkish State University

ERIC Educational Resources Information Center

Akbulut, Yavuz

2008-01-01

The present study expands the design of Warschauer (1996) surveying freshman foreign language students at a Turkish university. Motivating aspects of computer assisted instruction in terms of writing and e-mailing are explored through an exploratory factor analysis conducted on the survey developed by Warschauer (1996). Findings suggest that…

The Effect of a Graph-Oriented Computer-Assisted Project-Based Learning Environment on Argumentation Skills

ERIC Educational Resources Information Center

Hsu, P. -S.; Van Dyke, M.; Chen, Y.; Smith, T. J.

2015-01-01

The purpose of this quasi-experimental study was to explore how seventh graders in a suburban school in the United States developed argumentation skills and science knowledge in a project-based learning environment that incorporated a graph-oriented, computer-assisted application. A total of 54 students (three classes) comprised this treatment…

Evaluating Educational Computer Games in Geography: What Is the Relationship to Curriculum Requirements?

ERIC Educational Resources Information Center

Brysch, Carmen P.; Huynh, Niem Tu; Scholz, Michael

2012-01-01

Computer games, whether accessed online or through commercial software, have learning potential in educational settings. However, alignment with national, state, or local curriculum requirements can create a barrier. The purpose of this study was to conduct a content analysis of selected games that could be used in a sixth grade geography or…

Computer Science Education in North-Rhine Westphalia, Germany--A Case Study

ERIC Educational Resources Information Center

Knobelsdorf, Maria; Magenheim, Johannes; Brinda, Torsten; Engbring, Dieter; Humbert, Ludger; Pasternak, Arno; Schroeder, Ulrik; Thomas, Marco; Vahrenhold, Jan

2015-01-01

In North-Rhine Westphalia, the most populated state in Germany, Computer Science (CS) has been taught in secondary schools since the early 1970s. This article provides an overview of the past and current situation of CS education in North-Rhine Westphalia, including lessons learned through efforts to introduce and to maintain CS in secondary…

Use of Standardized Test Scores to Predict Success in a Computer Applications Course

ERIC Educational Resources Information Center

Harris, Robert V.

2014-01-01

In this educational study, the research problem was that each semester a variable number of community college students are unable to complete an introductory computer applications course at a community college in the state of Mississippi with a successful course letter grade. Course failure, or non-success, at the collegiate level is a negative…

Computational Fluency and Strategy Choice Predict Individual and Cross-National Differences in Complex Arithmetic

ERIC Educational Resources Information Center

Vasilyeva, Marina; Laski, Elida V.; Shen, Chen

2015-01-01

The present study tested the hypothesis that children's fluency with basic number facts and knowledge of computational strategies, derived from early arithmetic experience, predicts their performance on complex arithmetic problems. First-grade students from United States and Taiwan (N = 152, mean age: 7.3 years) were presented with problems that…

Examining the Use of Computer Algebra Systems in University-Level Mathematics Teaching

ERIC Educational Resources Information Center

Lavicza, Zsolt

2009-01-01

The use of Computer Algebra Systems (CAS) is becoming increasingly important and widespread in mathematics research and teaching. In this paper, I will report on a questionnaire study enquiring about mathematicians' use of CAS in mathematics teaching in three countries; the United States, the United Kingdom, and Hungary. Based on the responses…

Accident Prevention through Driving Skills Assessment and Interventions for Older Drivers: A Programmatic Research Project.

ERIC Educational Resources Information Center

Yee, Darlene; Melichar, Joseph F.

A study examined the effectiveness of a new computer-based multiphasic approach to identifying "at-risk" older drivers and remediating deficits in their driving and traffic safety attitudes, knowledge, and skills. Data collected from 250 older drivers in 3 states were used to develop specifications for computer-based driver improvement modules.…

Digital Literature: Finding New Ways to Motivate Students to Read Brazilian Literature Electronic Books

ERIC Educational Resources Information Center

Barbosa, Vania Soares; Lima, Vera; Silva, Rejane; Silva, Willy; Soares, Ana Carolina; de Sousa, Aline

2012-01-01

This quantitative and qualitative study is aimed to diagnose and promote the use of new technologies in teaching literature reading in Public (State) Schools, assessing materials accessibility and computer skills. The research consisted of three distinct steps: (1) A survey to detect teachers' and students' computer skills, their use of computers…

Microcomputer Usage at the Community College Level in the State of Kansas.

ERIC Educational Resources Information Center

Leite, Pedro T.

In spring 1992, a study was performed to identify the current use of microcomputers for instruction at community colleges in Kansas. A questionnaire was sent to 20 community colleges, requesting information on subject areas in which computers are used in instruction, types and quantities of computers used, types of operating systems used, use of…

Developing a Distributed Computing Architecture at Arizona State University.

ERIC Educational Resources Information Center

Armann, Neil; And Others

1994-01-01

Development of Arizona State University's computing architecture, designed to ensure that all new distributed computing pieces will work together, is described. Aspects discussed include the business rationale, the general architectural approach, characteristics and objectives of the architecture, specific services, and impact on the university…

Analogy Mapping Development for Learning Programming

NASA Astrophysics Data System (ADS)

Sukamto, R. A.; Prabawa, H. W.; Kurniawati, S.

2017-02-01

Programming skill is an important skill for computer science students, whereas nowadays, there many computer science students are lack of skills and information technology knowledges in Indonesia. This is contrary with the implementation of the ASEAN Economic Community (AEC) since the end of 2015 which is the qualified worker needed. This study provided an effort for nailing programming skills by mapping program code to visual analogies as learning media. The developed media was based on state machine and compiler principle and was implemented in C programming language. The state of every basic condition in programming were successful determined as analogy visualization.

Computation of Ground-State Properties in Molecular Systems: Back-Propagation with Auxiliary-Field Quantum Monte Carlo.

PubMed

Motta, Mario; Zhang, Shiwei

2017-11-14

We address the computation of ground-state properties of chemical systems and realistic materials within the auxiliary-field quantum Monte Carlo method. The phase constraint to control the Fermion phase problem requires the random walks in Slater determinant space to be open-ended with branching. This in turn makes it necessary to use back-propagation (BP) to compute averages and correlation functions of operators that do not commute with the Hamiltonian. Several BP schemes are investigated, and their optimization with respect to the phaseless constraint is considered. We propose a modified BP method for the computation of observables in electronic systems, discuss its numerical stability and computational complexity, and assess its performance by computing ground-state properties in several molecular systems, including small organic molecules.

One-way quantum computing in superconducting circuits

NASA Astrophysics Data System (ADS)

Albarrán-Arriagada, F.; Alvarado Barrios, G.; Sanz, M.; Romero, G.; Lamata, L.; Retamal, J. C.; Solano, E.

2018-03-01

We propose a method for the implementation of one-way quantum computing in superconducting circuits. Measurement-based quantum computing is a universal quantum computation paradigm in which an initial cluster state provides the quantum resource, while the iteration of sequential measurements and local rotations encodes the quantum algorithm. Up to now, technical constraints have limited a scalable approach to this quantum computing alternative. The initial cluster state can be generated with available controlled-phase gates, while the quantum algorithm makes use of high-fidelity readout and coherent feedforward. With current technology, we estimate that quantum algorithms with above 20 qubits may be implemented in the path toward quantum supremacy. Moreover, we propose an alternative initial state with properties of maximal persistence and maximal connectedness, reducing the required resources of one-way quantum computing protocols.

Regional operations research program for development of geothermal energy in the southwest United States. Final technical report, June 1977-August 1978

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

Marlin, J.M.; Christ, R.; McDevitt, P.

1979-01-01

The efforts by the Core and State Teams in data acquisition, electric and non-electric economic studies, development of computer support functions and operations, and preparation of geothermal development scenarios are described. Team reports for the states of Arizona, Colorado, Nevada, New Mexico, and Utah are included in the appendices along with a summary of the state scenarios. (MHR)

All-optical reservoir computing.

PubMed

Duport, François; Schneider, Bendix; Smerieri, Anteo; Haelterman, Marc; Massar, Serge

2012-09-24

Reservoir Computing is a novel computing paradigm that uses a nonlinear recurrent dynamical system to carry out information processing. Recent electronic and optoelectronic Reservoir Computers based on an architecture with a single nonlinear node and a delay loop have shown performance on standardized tasks comparable to state-of-the-art digital implementations. Here we report an all-optical implementation of a Reservoir Computer, made of off-the-shelf components for optical telecommunications. It uses the saturation of a semiconductor optical amplifier as nonlinearity. The present work shows that, within the Reservoir Computing paradigm, all-optical computing with state-of-the-art performance is possible.

A state space approach for piecewise-linear recurrent neural networks for identifying computational dynamics from neural measurements.

PubMed

Durstewitz, Daniel

2017-06-01

The computational and cognitive properties of neural systems are often thought to be implemented in terms of their (stochastic) network dynamics. Hence, recovering the system dynamics from experimentally observed neuronal time series, like multiple single-unit recordings or neuroimaging data, is an important step toward understanding its computations. Ideally, one would not only seek a (lower-dimensional) state space representation of the dynamics, but would wish to have access to its statistical properties and their generative equations for in-depth analysis. Recurrent neural networks (RNNs) are a computationally powerful and dynamically universal formal framework which has been extensively studied from both the computational and the dynamical systems perspective. Here we develop a semi-analytical maximum-likelihood estimation scheme for piecewise-linear RNNs (PLRNNs) within the statistical framework of state space models, which accounts for noise in both the underlying latent dynamics and the observation process. The Expectation-Maximization algorithm is used to infer the latent state distribution, through a global Laplace approximation, and the PLRNN parameters iteratively. After validating the procedure on toy examples, and using inference through particle filters for comparison, the approach is applied to multiple single-unit recordings from the rodent anterior cingulate cortex (ACC) obtained during performance of a classical working memory task, delayed alternation. Models estimated from kernel-smoothed spike time data were able to capture the essential computational dynamics underlying task performance, including stimulus-selective delay activity. The estimated models were rarely multi-stable, however, but rather were tuned to exhibit slow dynamics in the vicinity of a bifurcation point. In summary, the present work advances a semi-analytical (thus reasonably fast) maximum-likelihood estimation framework for PLRNNs that may enable to recover relevant aspects of the nonlinear dynamics underlying observed neuronal time series, and directly link these to computational properties.

Steady-state and dynamic models for particle engulfment during solidification

NASA Astrophysics Data System (ADS)

Tao, Yutao; Yeckel, Andrew; Derby, Jeffrey J.

2016-06-01

Steady-state and dynamic models are developed to study the physical mechanisms that determine the pushing or engulfment of a solid particle at a moving solid-liquid interface. The mathematical model formulation rigorously accounts for energy and momentum conservation, while faithfully representing the interfacial phenomena affecting solidification phase change and particle motion. A numerical solution approach is developed using the Galerkin finite element method and elliptic mesh generation in an arbitrary Lagrangian-Eulerian implementation, thus allowing for a rigorous representation of forces and dynamics previously inaccessible by approaches using analytical approximations. We demonstrate that this model accurately computes the solidification interface shape while simultaneously resolving thin fluid layers around the particle that arise from premelting during particle engulfment. We reinterpret the significance of premelting via the definition an unambiguous critical velocity for engulfment from steady-state analysis and bifurcation theory. We also explore the complicated transient behaviors that underlie the steady states of this system and posit the significance of dynamical behavior on engulfment events for many systems. We critically examine the onset of engulfment by comparing our computational predictions to those obtained using the analytical model of Rempel and Worster [29]. We assert that, while the accurate calculation of van der Waals repulsive forces remains an open issue, the computational model developed here provides a clear benefit over prior models for computing particle drag forces and other phenomena needed for the faithful simulation of particle engulfment.

A Cross-Cultural Study of the Effect of a Graph-Oriented Computer-Assisted Project-Based Learning Environment on Middle School Students' Science Knowledge and Argumentation Skills

ERIC Educational Resources Information Center

Hsu, P.-S.; Van Dyke, M.; Chen, Y.; Smith, T. J.

2016-01-01

The purpose of this mixed-methods study was to explore how seventh graders in a suburban school in the United States and sixth graders in an urban school in Taiwan developed argumentation skills and science knowledge in a project-based learning environment that incorporated a graph-oriented, computer-assisted application (GOCAA). A total of 42…

Berkeley Lab - Materials Sciences Division

Science.gov Websites

Computational Study of Excited-State Phenomena in Energy Materials Center for X-ray Optics MSD Facilities Ion Excited-State Phenomena in Energy Materials Center for X-ray Optics MSD Facilities Ion Beam Analysis Behavior of Lithium Metal across a Rigid Block Copolymer Electrolyte Membrane. Journal of the

Airborne Intelligent Display (AID) Phase I Software Description,

DTIC Science & Technology

1983-10-24

Board Computer Characteristics 10 3.0 SOFTWARE GENERAL DESCRIPTION 13 3.1 Overview 13 3.2 System Software 14 3.2.1 System Startup 14 3.2.1.1 Initial...3 A-2 Task States A-4 A-3 Task Program Structure A-6 A-4 Task States and State Change Mechanisms A-7 A-5 Computing Return Addresses: RUNADR, SLPADR A...techniques. 2.2 Design Approach The stated objectives were met by: 1. distributing the processing load among multiple Z80 single-board computers (SBC’s). This

Cluster state generation in one-dimensional Kitaev honeycomb model via shortcut to adiabaticity

NASA Astrophysics Data System (ADS)

Kyaw, Thi Ha; Kwek, Leong-Chuan

2018-04-01

We propose a mean to obtain computationally useful resource states also known as cluster states, for measurement-based quantum computation, via transitionless quantum driving algorithm. The idea is to cool the system to its unique ground state and tune some control parameters to arrive at computationally useful resource state, which is in one of the degenerate ground states. Even though there is set of conserved quantities already present in the model Hamiltonian, which prevents the instantaneous state to go to any other eigenstate subspaces, one cannot quench the control parameters to get the desired state. In that case, the state will not evolve. With involvement of the shortcut Hamiltonian, we obtain cluster states in fast-forward manner. We elaborate our proposal in the one-dimensional Kitaev honeycomb model, and show that the auxiliary Hamiltonian needed for the counterdiabatic driving is of M-body interaction.

Integrating hypermedia into the environmental education setting: Developing a program and evaluating its effect

NASA Astrophysics Data System (ADS)

Parker, Tehri Davenport

1997-09-01

This study designed, implemented, and evaluated an environmental education hypermedia program for use in a residential environmental education facility. The purpose of the study was to ascertain whether a hypermedia program could increase student knowledge and positive attitudes toward the environment and environmental education. A student/computer interface, based on the theory of social cognition, was developed to direct student interactions with the computer. A quasi-experimental research design was used. Students were randomly assigned to either the experimental or control group. The experimental group used the hypermedia program to learn about the topic of energy. The control group received the same conceptual information from a teacher/naturalist. An Environmental Awareness Quiz was administered to measure differences in the students' cognitive understanding of energy issues. Students participated in one on one interviews to discuss their attitudes toward the lesson and the overall environmental education experience. Additionally, members of the experimental group were tape recorded while they used the hypermedia program. These tapes were analyzed to identify aspects of the hypermedia program that promoted student learning. The findings of this study suggest that computers, and hypermedia programs, can be integrated into residential environmental education facilities, and can assist environmental educators in meeting their goals for students. The study found that the hypermedia program was as effective as the teacher/naturalist for teaching about environmental education material. Students who used the computer reported more positive attitudes toward the lesson on energy, and thought that they had learned more than the control group. Students in the control group stated that they did not learn as much as the computer group. The majority of students had positive attitudes toward the inclusion of computers in the camp setting, and stated that they were a good way to learn about environmental education material. This study also identified lack of social skills as a barrier to social cognition among mixed gender groups using the computer program.

A Comparative Study of Multi-material Data Structures for Computational Physics Applications

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

Garimella, Rao Veerabhadra; Robey, Robert W.

The data structures used to represent the multi-material state of a computational physics application can have a drastic impact on the performance of the application. We look at efficient data structures for sparse applications where there may be many materials, but only one or few in most computational cells. We develop simple performance models for use in selecting possible data structures and programming patterns. We verify the analytic models of performance through a small test program of the representative cases.

Real-time simulation of an automotive gas turbine using the hybrid computer

NASA Technical Reports Server (NTRS)

Costakis, W.; Merrill, W. C.

1984-01-01

A hybrid computer simulation of an Advanced Automotive Gas Turbine Powertrain System is reported. The system consists of a gas turbine engine, an automotive drivetrain with four speed automatic transmission, and a control system. Generally, dynamic performance is simulated on the analog portion of the hybrid computer while most of the steady state performance characteristics are calculated to run faster than real time and makes this simulation a useful tool for a variety of analytical studies.

Electronic spectroscopy of diatomic molecules

NASA Technical Reports Server (NTRS)

Partridge, Harry; Langhoff, Stephen R.; Bauschlicher, Charles W., Jr.

1994-01-01

This article provides an overview of the principal computational approaches and their accuracy for the study of electronic spectroscopy of diatomic molecules. We include a number of examples from our work that illustrate the range of application. We show how full configuration interaction benchmark calculations were instrumental in improving the understanding of the computational requirements for obtaining accurate results for diatomic spectroscopy. With this understanding it is now possible to compute radiative lifetimes accurate to within 10% for systems involving first- and second-row atoms. We consider the determination of the infrared vibrational transition probabilities for the ground states of SiO and NO, based on a globally accurate dipole moment function. We show how we were able to assign the a(sup "5)II state of CO as the upper state in the recently observed emission bands of CO in an Ar matrix. We next discuss the assignment of the photoelectron detachment spectra of NO and the alkali oxide negative ions. We then present several examples illustrating the state-of-the-art in determining radiative lifetimes for valence-valence and valence-Rydberg transitions. We next compare the molecular spectroscopy of the valence isoelectronic B2, Al2, and AlB molecules. The final examples consider systems involving transition metal atoms, which illustrate the difficulty in describing states with different numbers of d electrons.

Quantum Gibbs Samplers: The Commuting Case

NASA Astrophysics Data System (ADS)

Kastoryano, Michael J.; Brandão, Fernando G. S. L.

2016-06-01

We analyze the problem of preparing quantum Gibbs states of lattice spin Hamiltonians with local and commuting terms on a quantum computer and in nature. Our central result is an equivalence between the behavior of correlations in the Gibbs state and the mixing time of the semigroup which drives the system to thermal equilibrium (the Gibbs sampler). We introduce a framework for analyzing the correlation and mixing properties of quantum Gibbs states and quantum Gibbs samplers, which is rooted in the theory of non-commutative {mathbb{L}_p} spaces. We consider two distinct classes of Gibbs samplers, one of them being the well-studied Davies generator modelling the dynamics of a system due to weak-coupling with a large Markovian environment. We show that their spectral gap is independent of system size if, and only if, a certain strong form of clustering of correlations holds in the Gibbs state. Therefore every Gibbs state of a commuting Hamiltonian that satisfies clustering of correlations in this strong sense can be prepared efficiently on a quantum computer. As concrete applications of our formalism, we show that for every one-dimensional lattice system, or for systems in lattices of any dimension at temperatures above a certain threshold, the Gibbs samplers of commuting Hamiltonians are always gapped, giving an efficient way of preparing the associated Gibbs states on a quantum computer.

Detecting number processing and mental calculation in patients with disorders of consciousness using a hybrid brain-computer interface system.

PubMed

Li, Yuanqing; Pan, Jiahui; He, Yanbin; Wang, Fei; Laureys, Steven; Xie, Qiuyou; Yu, Ronghao

2015-12-15

For patients with disorders of consciousness such as coma, a vegetative state or a minimally conscious state, one challenge is to detect and assess the residual cognitive functions in their brains. Number processing and mental calculation are important brain functions but are difficult to detect in patients with disorders of consciousness using motor response-based clinical assessment scales such as the Coma Recovery Scale-Revised due to the patients' motor impairments and inability to provide sufficient motor responses for number- and calculation-based communication. In this study, we presented a hybrid brain-computer interface that combines P300 and steady state visual evoked potentials to detect number processing and mental calculation in Han Chinese patients with disorders of consciousness. Eleven patients with disorders of consciousness who were in a vegetative state (n = 6) or in a minimally conscious state (n = 3) or who emerged from a minimally conscious state (n = 2) participated in the brain-computer interface-based experiment. During the experiment, the patients with disorders of consciousness were instructed to perform three tasks, i.e., number recognition, number comparison, and mental calculation, including addition and subtraction. In each experimental trial, an arithmetic problem was first presented. Next, two number buttons, only one of which was the correct answer to the problem, flickered at different frequencies to evoke steady state visual evoked potentials, while the frames of the two buttons flashed in a random order to evoke P300 potentials. The patients needed to focus on the target number button (the correct answer). Finally, the brain-computer interface system detected P300 and steady state visual evoked potentials to determine the button to which the patients attended, further presenting the results as feedback. Two of the six patients who were in a vegetative state, one of the three patients who were in a minimally conscious state, and the two patients that emerged from a minimally conscious state achieved accuracies significantly greater than the chance level. Furthermore, P300 potentials and steady state visual evoked potentials were observed in the electroencephalography signals from the five patients. Number processing and arithmetic abilities as well as command following were demonstrated in the five patients. Furthermore, our results suggested that through brain-computer interface systems, many cognitive experiments may be conducted in patients with disorders of consciousness, although they cannot provide sufficient behavioral responses.

Cybersecurity: Utilizing Fusion Centers to Protect State, Local, Tribal, and Territorial Entities Against Cyber Threats

DTIC Science & Technology

2016-09-01

PERFORMING ORGANIZATION NAME(S) AND ADDRESS(ES) Naval Postgraduate School Monterey, CA 93943-5000 8. PERFORMING ORGANIZATION REPORT NUMBER 9...state- and local-level computer networks fertile ground for the cyber adversary. This research focuses on the threat to SLTT computer networks and how...institutions, and banking systems. The array of responsibilities and the cybersecurity threat landscape make state- and local-level computer networks fertile

A preliminary study on the short-term efficacy of chairside computer-aided design/computer-assisted manufacturing- generated posterior lithium disilicate crowns.

PubMed

Reich, Sven; Fischer, Sören; Sobotta, Bernhard; Klapper, Horst-Uwe; Gozdowski, Stephan

2010-01-01

The purpose of this preliminary study was to evaluate the clinical performance of chairside-generated crowns over a preliminary time period of 24 months. Forty-one posterior crowns made of a machinable lithium disilicate ceramic for full-contour crowns were inserted in 34 patients using a chairside computer-aided design/computer-assisted manufacturing technique. The crowns were evaluated at baseline and after 6, 12, and 24 months according to modified United States Public Health Service criteria. After 2 years, all reexamined crowns (n = 39) were in situ; one abutment exhibited secondary caries and two abutments received root canal treatment. Within the limited observation period, the crowns revealed clinically satisfying results.

Efficient use of unlabeled data for protein sequence classification: a comparative study.

PubMed

Kuksa, Pavel; Huang, Pai-Hsi; Pavlovic, Vladimir

2009-04-29

Recent studies in computational primary protein sequence analysis have leveraged the power of unlabeled data. For example, predictive models based on string kernels trained on sequences known to belong to particular folds or superfamilies, the so-called labeled data set, can attain significantly improved accuracy if this data is supplemented with protein sequences that lack any class tags-the unlabeled data. In this study, we present a principled and biologically motivated computational framework that more effectively exploits the unlabeled data by only using the sequence regions that are more likely to be biologically relevant for better prediction accuracy. As overly-represented sequences in large uncurated databases may bias the estimation of computational models that rely on unlabeled data, we also propose a method to remove this bias and improve performance of the resulting classifiers. Combined with state-of-the-art string kernels, our proposed computational framework achieves very accurate semi-supervised protein remote fold and homology detection on three large unlabeled databases. It outperforms current state-of-the-art methods and exhibits significant reduction in running time. The unlabeled sequences used under the semi-supervised setting resemble the unpolished gemstones; when used as-is, they may carry unnecessary features and hence compromise the classification accuracy but once cut and polished, they improve the accuracy of the classifiers considerably.

Efficient Predictions of Excited State for Nanomaterials Using Aces 3 and 4

DTIC Science & Technology

2017-12-20

by first-principle methods in the software package ACES by using large parallel computers, growing tothe exascale. 15. SUBJECT TERMS Computer...modeling, excited states, optical properties, structure, stability, activation barriers first principle methods , parallel computing 16. SECURITY...2 Progress with new density functional methods

75 FR 60820 - United States v. Adobe Systems, Inc., et al.; Proposed Final Judgment and Competitive Impact...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-10-01

... compete for high tech employees, and in particular specialized computer science and engineering talent on the basis of salaries, benefits, and career opportunities. In recent years, talented computer... Venue 4. Each Defendant hires specialized computer engineers and scientists throughout the United States...

Design synthesis and optimization of permanent magnet synchronous machines based on computationally-efficient finite element analysis

NASA Astrophysics Data System (ADS)

Sizov, Gennadi Y.

In this dissertation, a model-based multi-objective optimal design of permanent magnet ac machines, supplied by sine-wave current regulated drives, is developed and implemented. The design procedure uses an efficient electromagnetic finite element-based solver to accurately model nonlinear material properties and complex geometric shapes associated with magnetic circuit design. Application of an electromagnetic finite element-based solver allows for accurate computation of intricate performance parameters and characteristics. The first contribution of this dissertation is the development of a rapid computational method that allows accurate and efficient exploration of large multi-dimensional design spaces in search of optimum design(s). The computationally efficient finite element-based approach developed in this work provides a framework of tools that allow rapid analysis of synchronous electric machines operating under steady-state conditions. In the developed modeling approach, major steady-state performance parameters such as, winding flux linkages and voltages, average, cogging and ripple torques, stator core flux densities, core losses, efficiencies and saturated machine winding inductances, are calculated with minimum computational effort. In addition, the method includes means for rapid estimation of distributed stator forces and three-dimensional effects of stator and/or rotor skew on the performance of the machine. The second contribution of this dissertation is the development of the design synthesis and optimization method based on a differential evolution algorithm. The approach relies on the developed finite element-based modeling method for electromagnetic analysis and is able to tackle large-scale multi-objective design problems using modest computational resources. Overall, computational time savings of up to two orders of magnitude are achievable, when compared to current and prevalent state-of-the-art methods. These computational savings allow one to expand the optimization problem to achieve more complex and comprehensive design objectives. The method is used in the design process of several interior permanent magnet industrial motors. The presented case studies demonstrate that the developed finite element-based approach practically eliminates the need for using less accurate analytical and lumped parameter equivalent circuit models for electric machine design optimization. The design process and experimental validation of the case-study machines are detailed in the dissertation.

An RF Therapy System for Breast Cancer Using Dual Deformable Mirrors — Computational Study

NASA Astrophysics Data System (ADS)

Arunachalam, Kavitha; Udpa, Satish S.; Udpa, Lalita

2007-03-01

Breast cancer is the second leading cause of cancer deaths amongst women in the United States. In the past two decades, the potential of non-ionizing high power RF waves to destroy cancerous biological tissues is actively investigated for cancer therapy. This paper presents the computational feasibility study of an alternative mode of electromagnetic radiation therapy that employs dual source and deformable mirror. The adaptive focusing capability of the deformable mirror is exploited for preferential energy deposition at the tumor site in the breast irradiated by electromagnetic radiation. The outcome of the computational study for the proposed deformable mirror-based thermal therapy for breast cancer is presented in this paper.

Computing with dynamical systems based on insulator-metal-transition oscillators

NASA Astrophysics Data System (ADS)

Parihar, Abhinav; Shukla, Nikhil; Jerry, Matthew; Datta, Suman; Raychowdhury, Arijit

2017-04-01

In this paper, we review recent work on novel computing paradigms using coupled oscillatory dynamical systems. We explore systems of relaxation oscillators based on linear state transitioning devices, which switch between two discrete states with hysteresis. By harnessing the dynamics of complex, connected systems, we embrace the philosophy of "let physics do the computing" and demonstrate how complex phase and frequency dynamics of such systems can be controlled, programmed, and observed to solve computationally hard problems. Although our discussion in this paper is limited to insulator-to-metallic state transition devices, the general philosophy of such computing paradigms can be translated to other mediums including optical systems. We present the necessary mathematical treatments necessary to understand the time evolution of these systems and demonstrate through recent experimental results the potential of such computational primitives.

In-situ, In-Memory Stateful Vector Logic Operations based on Voltage Controlled Magnetic Anisotropy.

PubMed

Jaiswal, Akhilesh; Agrawal, Amogh; Roy, Kaushik

2018-04-10

Recently, the exponential increase in compute requirements demanded by emerging applications like artificial intelligence, Internet of things, etc. have rendered the state-of-art von-Neumann machines inefficient in terms of energy and throughput owing to the well-known von-Neumann bottleneck. A promising approach to mitigate the bottleneck is to do computations as close to the memory units as possible. One extreme possibility is to do in-situ Boolean logic computations by using stateful devices. Stateful devices are those that can act both as a compute engine and storage device, simultaneously. We propose such stateful, vector, in-memory operations using voltage controlled magnetic anisotropy (VCMA) effect in magnetic tunnel junctions (MTJ). Our proposal is based on the well known manufacturable 1-transistor - 1-MTJ bit-cell and does not require any modifications in the bit-cell circuit or the magnetic device. Instead, we leverage the very physics of the VCMA effect to enable stateful computations. Specifically, we exploit the voltage asymmetry of the VCMA effect to construct stateful IMP (implication) gate and use the precessional switching dynamics of the VCMA devices to propose a massively parallel NOT operation. Further, we show that other gates like AND, OR, NAND, NOR, NIMP (complement of implication) can be implemented using multi-cycle operations.

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

PubMed

Wölfling, K; Müller, K W

2010-04-01

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

A comparison of transport algorithms for premixed, laminar steady state flames

NASA Technical Reports Server (NTRS)

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

1980-01-01

The effects of different methods of approximating multispecies transport phenomena in models of premixed, laminar, steady state flames were studied. Five approximation methods that span a wide range of computational complexity were developed. Identical data for individual species properties were used for each method. Each approximation method is employed in the numerical solution of a set of five H2-02-N2 flames. For each flame the computed species and temperature profiles, as well as the computed flame speeds, are found to be very nearly independent of the approximation method used. This does not indicate that transport phenomena are unimportant, but rather that the selection of the input values for the individual species transport properties is more important than the selection of the method used to approximate the multispecies transport. Based on these results, a sixth approximation method was developed that is computationally efficient and provides results extremely close to the most sophisticated and precise method used.

Computer Response Time Measurements of Mood, Fatigue and Symptom Scale Items: Implications for Scale Response Time Uses.

ERIC Educational Resources Information Center

Ryman, David H.; And Others

1988-01-01

Describes study conducted with U.S. Marine Corps enlisted personnel to measure response time to computer-administered questionnaire items, and to evaluate how measurement of response time might be useful in various research areas. Topics addressed include mood states; the occurrence of straight lining; and experimental effects of sleep loss and…

The Influence of Computer-Mediated Word-of-Mouth Communication on Student Perceptions of Instructors and Attitudes toward Learning Course Content

ERIC Educational Resources Information Center

Edwards, Chad; Edwards, Autumn; Qing, Qingmei; Wahl, Shawn T.

2007-01-01

The purpose of this study was to experimentally test the influence of computer-mediated word-of-mouth communication (WOM) on student perceptions of instructors (attractiveness and credibility) and on student attitudes toward learning course content (affective learning and state motivation). It was hypothesized that students who receive positive…

Summer Institute to Train Data Processing Teachers for the New Oklahoma State-Wide Computer Science System, Phase II. Final Report.

ERIC Educational Resources Information Center

Tuttle, Francis

Twenty-three instructors participated in an 8-week summer institute to develop their technical competency to teach the second year of a 2-year Technical Education Computer Science Program. Instructional material covered the following areas: (1) compiler languages and systems design, (2) cost studies, (3) business organization, (4) advanced…

Integrating the Computer into Language Arts in a Fifth Grade Classroom: A Developing Instructional Model.

ERIC Educational Resources Information Center

Lund, David M.; Hildreth, Donna

A case study investigated an instructional model that incorporated the personal computer and Hyperstudio (tm) software into an assignment to write and illustrate an interactive, multimedia story. Subjects were 21 students in a fifth-grade homeroom in a public school (with a state-mandated minimum 45% ratio of minority students achieved by busing…

Survey of New Jersey Public School Districts Using Computers and Data Entry Equipment.

ERIC Educational Resources Information Center

Gaydos, Irvin A.

The twelve tables in this study represent the results of a Fall 1975 survey of the 589 operating school districts in the State of New Jersey to determine the status of computer and data entry equipment utilization. Results show that the number of users of this equipment increased noticeably, primarily in administrative processing areas such as…

Attitudes and Achievement in Introductory Psychological Statistics Classes: Traditional versus Computer-Supported Instruction.

ERIC Educational Resources Information Center

Gratz, Zandra S.; And Others

A study was conducted at a large, state-supported college in the Northeast to establish a mechanism by which a popular software package, Statistical Package for the Social Sciences (SPSS), could be used in psychology program statistics courses in such a way that no prior computer expertise would be needed on the part of the faculty or the…

Students' Experiences of the Implementation of an Interactive Learning System in Their Eighth Grade Mathematics Classes: An Exploratory Study.

ERIC Educational Resources Information Center

FitzPatrick, Sarah B.

During the last decade, United States K-12 schools have approximately tripled their spending on increasingly powerful computers, and have expanded network access and novel computer applications. The number of questions being asked by educators, policymakers, and the general public about the extent to which students are using these educational…

Framework for Intelligent Teaching and Training Systems -- A Study of Systems

ERIC Educational Resources Information Center

Graf von Malotky, Nikolaj Troels; Martens, Alke

2016-01-01

Intelligent Tutoring System are state of the art in eLearning since the late 1980s. The earliest system have been developed in teams of psychologists and computer scientists, with the goal to investigate learning processes and, later on with the goal to intelligently support teaching and training with computers. Over the years, the eLearning hype…

Transitioning the GED[R] Mathematics Test to Computer with and without Accommodations: A Pilot Project

ERIC Educational Resources Information Center

Patterson, Margaret Becker; Higgins, Jennifer; Bozman, Martha; Katz, Michael

2011-01-01

We conducted a pilot study to see how the GED Mathematics Test could be administered on computer with embedded accessibility tools. We examined test scores and test-taker experience. Nineteen GED test centers across five states and 216 randomly assigned GED Tests candidates participated in the project. GED candidates completed two GED mathematics…

The Effects of Computer-Assisted Instruction on the Achievement, Attitudes and Retention of Fourth Grade Mathematics Students in North Cyprus

ERIC Educational Resources Information Center

Pilli, Olga; Aksu, Meral

2013-01-01

The purpose of this study was to examine the effects of the educational software "Frizbi Mathematics 4" on 4th grade student's mathematics achievement, retention, attitudes toward mathematics and attitude toward computer assisted learning. Two groups (experimental and control) of students from the state primary school in Gazimagusa,…

Winning the Popularity Contest: Researcher Preference When Selecting Resources for Civil Engineering, Computer Science, Mathematics and Physics Dissertations

ERIC Educational Resources Information Center

Dotson, Daniel S.; Franks, Tina P.

2015-01-01

More than 53,000 citations from 609 dissertations published at The Ohio State University between 1998-2012 representing four science disciplines--civil engineering, computer science, mathematics and physics--were examined to determine what, if any, preferences or trends exist. This case study seeks to identify whether or not researcher preferences…

Application of computational aero-acoustics to real world problems

NASA Technical Reports Server (NTRS)

Hardin, Jay C.

1996-01-01

The application of computational aeroacoustics (CAA) to real problems is discussed in relation to the analysis performed with the aim of assessing the application of the various techniques. It is considered that the applications are limited by the inability of the computational resources to resolve the large range of scales involved in high Reynolds number flows. Possible simplifications are discussed. It is considered that problems remain to be solved in relation to the efficient use of the power of parallel computers and in the development of turbulent modeling schemes. The goal of CAA is stated as being the implementation of acoustic design studies on a computer terminal with reasonable run times.

Man/computer communication in a space environment

NASA Technical Reports Server (NTRS)

Hodges, B. C.; Montoya, G.

1973-01-01

The present work reports on a study of the technology required to advance the state of the art in man/machine communications. The study involved the development and demonstration of both hardware and software to effectively implement man/computer interactive channels of communication. While tactile and visual man/computer communications equipment are standard methods of interaction with machines, man's speech is a natural media for inquiry and control. As part of this study, a word recognition unit was developed capable of recognizing a minimum of one hundred different words or sentences in any one of the currently used conversational languages. The study has proven that efficiency in communication between man and computer can be achieved when the vocabulary to be used is structured in a manner compatible with the rigid communication requirements of the machine while at the same time responsive to the informational needs of the man.

Quantum and classical dynamics in adiabatic computation

NASA Astrophysics Data System (ADS)

Crowley, P. J. D.; Äńurić, T.; Vinci, W.; Warburton, P. A.; Green, A. G.

2014-10-01

Adiabatic transport provides a powerful way to manipulate quantum states. By preparing a system in a readily initialized state and then slowly changing its Hamiltonian, one may achieve quantum states that would otherwise be inaccessible. Moreover, a judicious choice of final Hamiltonian whose ground state encodes the solution to a problem allows adiabatic transport to be used for universal quantum computation. However, the dephasing effects of the environment limit the quantum correlations that an open system can support and degrade the power of such adiabatic computation. We quantify this effect by allowing the system to evolve over a restricted set of quantum states, providing a link between physically inspired classical optimization algorithms and quantum adiabatic optimization. This perspective allows us to develop benchmarks to bound the quantum correlations harnessed by an adiabatic computation. We apply these to the D-Wave Vesuvius machine with revealing—though inconclusive—results.

Photodissociation of CS from Excited Rovibrational Levels

NASA Astrophysics Data System (ADS)

Pattillo, R. J.; Cieszewski, R.; Stancil, P. C.; Forrey, R. C.; Babb, J. F.; McCann, J. F.; McLaughlin, B. M.

2018-05-01

Accurate photodissociation cross sections have been computed for transitions from the X 1Σ+ ground electronic state of CS to six low-lying excited electronic states. New ab initio potential curves and transition dipole moment functions have been obtained for these computations using the multi-reference configuration interaction approach with the Davidson correction (MRCI+Q) and aug-cc-pV6Z basis sets. State-resolved cross sections have been computed for transitions from nearly the full range of rovibrational levels of the X 1Σ+ state and for photon wavelengths ranging from 500 Å to threshold. Destruction of CS via predissociation in highly excited electronic states originating from the rovibrational ground state is found to be unimportant. Photodissociation cross sections are presented for temperatures in the range between 1000 and 10,000 K, where a Boltzmann distribution of initial rovibrational levels is assumed. Applications of the current computations to various astrophysical environments are briefly discussed focusing on photodissociation rates due to the standard interstellar and blackbody radiation fields.

High-speed linear optics quantum computing using active feed-forward.

PubMed

Prevedel, Robert; Walther, Philip; Tiefenbacher, Felix; Böhi, Pascal; Kaltenbaek, Rainer; Jennewein, Thomas; Zeilinger, Anton

2007-01-04

As information carriers in quantum computing, photonic qubits have the advantage of undergoing negligible decoherence. However, the absence of any significant photon-photon interaction is problematic for the realization of non-trivial two-qubit gates. One solution is to introduce an effective nonlinearity by measurements resulting in probabilistic gate operations. In one-way quantum computation, the random quantum measurement error can be overcome by applying a feed-forward technique, such that the future measurement basis depends on earlier measurement results. This technique is crucial for achieving deterministic quantum computation once a cluster state (the highly entangled multiparticle state on which one-way quantum computation is based) is prepared. Here we realize a concatenated scheme of measurement and active feed-forward in a one-way quantum computing experiment. We demonstrate that, for a perfect cluster state and no photon loss, our quantum computation scheme would operate with good fidelity and that our feed-forward components function with very high speed and low error for detected photons. With present technology, the individual computational step (in our case the individual feed-forward cycle) can be operated in less than 150 ns using electro-optical modulators. This is an important result for the future development of one-way quantum computers, whose large-scale implementation will depend on advances in the production and detection of the required highly entangled cluster states.

Analysis of ground state in random bipartite matching

NASA Astrophysics Data System (ADS)

Shi, Gui-Yuan; Kong, Yi-Xiu; Liao, Hao; Zhang, Yi-Cheng

2016-02-01

Bipartite matching problems emerge in many human social phenomena. In this paper, we study the ground state of the Gale-Shapley model, which is the most popular bipartite matching model. We apply the Kuhn-Munkres algorithm to compute the numerical ground state of the model. For the first time, we obtain the number of blocking pairs which is a measure of the system instability. We also show that the number of blocking pairs formed by each person follows a geometric distribution. Furthermore, we study how the connectivity in the bipartite matching problems influences the instability of the ground state.

Experimental generation of an eight-photon Greenberger-Horne-Zeilinger state.

PubMed

Huang, Yun-Feng; Liu, Bi-Heng; Peng, Liang; Li, Yu-Hu; Li, Li; Li, Chuan-Feng; Guo, Guang-Can

2011-11-22

Multi-partite entangled states are important for developing studies of quantum networking and quantum computation. To date, the largest number of particles that have been successfully manipulated is 14 trapped ions. Yet in quantum information science, photons have particular advantages over other systems. In particular, they are more easily transportable qubits and are more robust against decoherence. Thus far, the largest number of photons to have been successfully manipulated in an experiment is six. Here we demonstrate, for the first time, an eight-photon Greenberger-Horne-Zeilinger state with a measured fidelity of 0.59±0.02, which proved the presence of genuine eight-partite entanglement. This is achieved by improving the photon detection efficiency to 25% with a 300-mW pump laser. With this state, we also demonstrate an eight-party quantum communication complexity scenario. This eight-photon entangled-state source may be useful in one-way quantum computation, quantum networks and other quantum information processing tasks.

The AdS/CFT Correspondence: Classical, Quantum, and Thermodynamical Aspects

NASA Astrophysics Data System (ADS)

Young, Donovan

2007-06-01

Certain aspects of the AdS/CFT correspondence are studied in detail. We investigate the one-loop mass shift to certain two-impurity string states in light-cone string field theory on a plane wave background. We find that there exist logarithmic divergences in the sums over intermediate mode numbers which cancel between the cubic Hamiltonian and quartic "contact term". We argue that generically, every order in intermediate state impurities contributes to the mass shift at leading perturbative order. The same mass shift is also computed using an improved 3-string vertex proposed by Dobashi and Yoneya. The result is found to agree with gauge theory at leading order and is close but not quite in agreement at subleading order. We extend the analysis to include discrete light-cone quantization, considering states with up to three units of p+. We study the (apparently) first-order phase transition in the weakly coupled plane-wave matrix model at finite temperature. We analyze the effect of interactions by computing the relevant parts of the effective potential for the Polyakov loop operator to three loop order. We show that the phase transition is indeed of first order. We also compute the 2-loop correction to the Hagedorn temperature. Finally, correlation functions of 1/4 BPS Wilson loops with the infinite family of 1/2 BPS chiral primary operators are computed in N=4 super Yang-Mills theory by summing planar ladder diagrams. The correlation functions are also computed in the strong-coupling limit using string theory; the result is found to agree with the extrapolation of the planar ladders. The result is related to similar correlators of 1/2 BPS loops by a simple re-scaling of the coupling constant, discovered by Drukker for the case of the 1/4 BPS loop VEV.

Models of optical quantum computing

NASA Astrophysics Data System (ADS)

Krovi, Hari

2017-03-01

I review some work on models of quantum computing, optical implementations of these models, as well as the associated computational power. In particular, we discuss the circuit model and cluster state implementations using quantum optics with various encodings such as dual rail encoding, Gottesman-Kitaev-Preskill encoding, and coherent state encoding. Then we discuss intermediate models of optical computing such as boson sampling and its variants. Finally, we review some recent work in optical implementations of adiabatic quantum computing and analog optical computing. We also provide a brief description of the relevant aspects from complexity theory needed to understand the results surveyed.

Hydrogen-bonded intermediates and transition states during spontaneous and acid-catalyzed hydrolysis of the carcinogen (+)-anti-BPDE.

PubMed

Palenik, Mark C; Rodriguez, Jorge H

2014-07-07

Understanding mechanisms of (+)-anti-BPDE detoxification is crucial for combating its mutagenic and potent carcinogenic action. However, energetic-structural correlations of reaction intermediates and transition states during detoxification via hydrolysis are poorly understood. To gain mechanistic insight we have computationally characterized intermediate and transition species associated with spontaneous and general-acid catalyzed hydrolysis of (+)-anti-BPDE. We studied the role of cacodylic acid as a proton donor in the rate limiting step. The computed activation energy (ΔG‡) is in agreement with the experimental value for hydrolysis in a sodium cacodylate buffer. Both types of, spontaneous and acid catalyzed, BPDE hydrolysis can proceed through low-entropy hydrogen bonded intermediates prior to formation of transition states whose energies determine reaction activation barriers and rates.

Attitudes toward ecosystem management in the United States, 1992-1998

Treesearch

David N. Bengston; George Xu; David P. Fan

2001-01-01

Ecosystem management has been formally adopted by a large number of state and federal agencies and by forest products firms and associations. But little research has examined people's attitudes toward this new approach to natural resources management. This study used computer methods to measure favorable and unfavorable attitudes toward ecosystems managemnet...

A computational study on choline benzoate and choline salicylate ionic liquids in the pure state and after CO2 adsorption.

PubMed

Aparicio, Santiago; Atilhan, Mert

2012-08-02

Choline-based ionic liquids show very adequate environmental, toxicological, and economical profiles for their application in many different technological areas. We report in this work a computational study on the properties of choline benzoate and choline salicylate ionic liquids, as representatives of this family of compounds, in the pure state and after CO(2) adsorption. Quantum chemistry calculations using the density functional theory approach for ionic pairs and ions, CO(2) pairs, were carried out, and the results analyzed using natural bond orbital and atoms in a molecule approaches. Classical molecular dynamics simulations of ionic liquids were done as a function of pressure, temperature, and CO(2) concentration. Microscopic structuring and intermolecular forces are analyzed together with the dynamic behavior of the studied fluids.

77 FR 35432 - Privacy Act of 1974, Computer Matching Program: United States Postal Service and the Defense...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-06-13

... the Defense Manpower Data Center, Department of Defense AGENCY: Postal Service TM . ACTION: Notice of Computer Matching Program--United States Postal Service and the Defense Manpower Data Center, Department of... as the recipient agency in a computer matching program with the Defense Manpower Data Center (DMDC...

77 FR 6620 - Privacy Act of 1974, as Amended; Computer Matching Program (SSA/the States); Match 6000 and 6003

Federal Register 2010, 2011, 2012, 2013, 2014

2012-02-08

... SOCIAL SECURITY ADMINISTRATION [Docket No. SSA 2011-0102] Privacy Act of 1974, as Amended; Computer Matching Program (SSA/ the States); Match 6000 and 6003 AGENCY: Social Security Administration..., as shown above. SUPPLEMENTARY INFORMATION: A. General The Computer Matching and Privacy Protection...

Computer Aided Reading Diagnosis.

ERIC Educational Resources Information Center

McEneaney, John E.

Computer technologies are having an ever-increasing influence on educational research and practice in Russia and the United States. In Russia, a number of recent papers have focused on the application of the computer as a teaching tool and on its influence in instructional organization and planning. In the United States, there is a great deal of…

Design and Curriculum Considerations for a Computer Graphics Program in the Arts.

ERIC Educational Resources Information Center

Leeman, Ruedy W.

This history and state-of-the-art review of computer graphics describes computer graphics programs and proposed programs at Sheridan College (Canada), the Rhode Island School of Design, the University of Oregon, Northern Illinois University, and Ohio State University. These programs are discussed in terms of their philosophy, curriculum, student…

Polynomial-time quantum algorithm for the simulation of chemical dynamics

PubMed Central

Kassal, Ivan; Jordan, Stephen P.; Love, Peter J.; Mohseni, Masoud; Aspuru-Guzik, Alán

2008-01-01

The computational cost of exact methods for quantum simulation using classical computers grows exponentially with system size. As a consequence, these techniques can be applied only to small systems. By contrast, we demonstrate that quantum computers could exactly simulate chemical reactions in polynomial time. Our algorithm uses the split-operator approach and explicitly simulates all electron-nuclear and interelectronic interactions in quadratic time. Surprisingly, this treatment is not only more accurate than the Born–Oppenheimer approximation but faster and more efficient as well, for all reactions with more than about four atoms. This is the case even though the entire electronic wave function is propagated on a grid with appropriately short time steps. Although the preparation and measurement of arbitrary states on a quantum computer is inefficient, here we demonstrate how to prepare states of chemical interest efficiently. We also show how to efficiently obtain chemically relevant observables, such as state-to-state transition probabilities and thermal reaction rates. Quantum computers using these techniques could outperform current classical computers with 100 qubits. PMID:19033207

WTO — a deterministic approach to 4-fermion physics

NASA Astrophysics Data System (ADS)

Passarino, Giampiero

1996-09-01

The program WTO, which is designed for computing cross sections and other relevant observables in the e+e- annihilation into four fermions, is described. The various quantities are computed over both a completely inclusive experimental set-up and a realistic one, i.e. with cuts on the final state energies, final state angles, scattering angles and final state invariant masses. Initial state QED corrections are included by means of the structure function approach while final state QCD corrections are applicable in their naive formulation. A gauge restoring mechanism is included according to the Fermion-Loop scheme. The program structure is highly modular and particular care has been devoted to computing efficiency and speed.

Efficient quantum pseudorandomness with simple graph states

NASA Astrophysics Data System (ADS)

Mezher, Rawad; Ghalbouni, Joe; Dgheim, Joseph; Markham, Damian

2018-02-01

Measurement based (MB) quantum computation allows for universal quantum computing by measuring individual qubits prepared in entangled multipartite states, known as graph states. Unless corrected for, the randomness of the measurements leads to the generation of ensembles of random unitaries, where each random unitary is identified with a string of possible measurement results. We show that repeating an MB scheme an efficient number of times, on a simple graph state, with measurements at fixed angles and no feedforward corrections, produces a random unitary ensemble that is an ɛ -approximate t design on n qubits. Unlike previous constructions, the graph is regular and is also a universal resource for measurement based quantum computing, closely related to the brickwork state.

Bound states for magic state distillation in fault-tolerant quantum computation.

PubMed

Campbell, Earl T; Browne, Dan E

2010-01-22

Magic state distillation is an important primitive in fault-tolerant quantum computation. The magic states are pure nonstabilizer states which can be distilled from certain mixed nonstabilizer states via Clifford group operations alone. Because of the Gottesman-Knill theorem, mixtures of Pauli eigenstates are not expected to be magic state distillable, but it has been an open question whether all mixed states outside this set may be distilled. In this Letter we show that, when resources are finitely limited, nondistillable states exist outside the stabilizer octahedron. In analogy with the bound entangled states, which arise in entanglement theory, we call such states bound states for magic state distillation.

The hyperbolic step potential: Anti-bound states, SUSY partners and Wigner time delays

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

Gadella, M.; Kuru, Ş.; Negro, J., E-mail: jnegro@fta.uva.es

We study the scattering produced by a one dimensional hyperbolic step potential, which is exactly solvable and shows an unusual interest because of its asymmetric character. The analytic continuation of the scattering matrix in the momentum representation has a branch cut and an infinite number of simple poles on the negative imaginary axis which are related with the so called anti-bound states. This model does not show resonances. Using the wave functions of the anti-bound states, we obtain supersymmetric (SUSY) partners which are the series of Rosen–Morse II potentials. We have computed the Wigner reflection and transmission time delays formore » the hyperbolic step and such SUSY partners. Our results show that the more bound states a partner Hamiltonian has the smaller is the time delay. We also have evaluated time delays for the hyperbolic step potential in the classical case and have obtained striking similitudes with the quantum case. - Highlights: • The scattering matrix of hyperbolic step potential is studied. • The scattering matrix has a branch cut and an infinite number of poles. • The poles are associated to anti-bound states. • Susy partners using antibound states are computed. • Wigner time delays for the hyperbolic step and partner potentials are compared.« less

Prediction of electronic structure of organic radicaloid anions using efficient, economical multireference gradient approach.

PubMed

Chattopadhyay, Sudip; Chaudhuri, Rajat K; Freed, Karl F

2011-04-28

The improved virtual orbital-complete active space configuration interaction (IVO-CASCI) method enables an economical and reasonably accurate treatment of static correlation in systems with significant multireference character, even when using a moderate basis set. This IVO-CASCI method supplants the computationally more demanding complete active space self-consistent field (CASSCF) method by producing comparable accuracy with diminished computational effort because the IVO-CASCI approach does not require additional iterations beyond an initial SCF calculation, nor does it encounter convergence difficulties or multiple solutions that may be found in CASSCF calculations. Our IVO-CASCI analytical gradient approach is applied to compute the equilibrium geometry for the ground and lowest excited state(s) of the theoretically very challenging 2,6-pyridyne, 1,2,3-tridehydrobenzene and 1,3,5-tridehydrobenzene anionic systems for which experiments are lacking, accurate quantum calculations are almost completely absent, and commonly used calculations based on single reference configurations fail to provide reasonable results. Hence, the computational complexity provides an excellent test for the efficacy of multireference methods. The present work clearly illustrates that the IVO-CASCI analytical gradient method provides a good description of the complicated electronic quasi-degeneracies during the geometry optimization process for the radicaloid anions. The IVO-CASCI treatment produces almost identical geometries as the CASSCF calculations (performed for this study) at a fraction of the computational labor. Adiabatic energy gaps to low lying excited states likewise emerge from the IVO-CASCI and CASSCF methods as very similar. We also provide harmonic vibrational frequencies to demonstrate the stability of the computed geometries.

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

PubMed Central

Tanaka, Shigeru; Nagao, Soichi; Nishino, Tetsuro

2011-01-01

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

A Software Rejuvenation Framework for Distributed Computing

NASA Technical Reports Server (NTRS)

Chau, Savio

2009-01-01

A performability-oriented conceptual framework for software rejuvenation has been constructed as a means of increasing levels of reliability and performance in distributed stateful computing. As used here, performability-oriented signifies that the construction of the framework is guided by the concept of analyzing the ability of a given computing system to deliver services with gracefully degradable performance. The framework is especially intended to support applications that involve stateful replicas of server computers.

Computational research on lithium ion battery materials

NASA Astrophysics Data System (ADS)

Tang, Ping

Crystals of LiFePO4 and related materials have recently received a lot of attention due to their very promising use as cathodes in rechargeable lithium ion batteries. This thesis studied the electronic structures of FePO 4 and LiMPO4, where M=Mn, Fe, Co and Ni within the framework of density-functional theory. The first study compared the electronic structures of the LiMPO 4 and FePO4 materials in their electrochemically active olivine form, using the LAPW (linear augmented plane wave) method [1]. A comparison of results for various spin configurations suggested that the ferromagnetic configuration can serve as a useful approximation for studying general features of these systems. The partial densities of states for the LiMPO4 materials are remarkably similar to each other, showing the transition metal 3d states forming narrow bands above the O 2p band. By contrast, in absence of Li, the majority spin transition metal 3d states are well-hybridized with the O 2p band in FePO4. The second study compared the electronic structures of FePO4 in several crystal structures including an olivine, monoclinic, quartz-like, and CrVO4-like form [2,3]. For this work, in addition to the LAPW method, PAW (Projector Augmented Wave) [4], and PWscf (plane-wave pseudopotential) [5] methods were used. By carefully adjusting the computational parameters, very similar results were achieved for the three independent computational methods. Results for the relative stability of the four crystal structures are reported. In addition, partial densities of state analyses show qualitative information about the crystal field splittings and bond hybridizations and help rationalize the understanding of the electrochemical and stability properties of these materials.

Efficient quantum circuits for one-way quantum computing.

PubMed

Tanamoto, Tetsufumi; Liu, Yu-Xi; Hu, Xuedong; Nori, Franco

2009-03-13

While Ising-type interactions are ideal for implementing controlled phase flip gates in one-way quantum computing, natural interactions between solid-state qubits are most often described by either the XY or the Heisenberg models. We show an efficient way of generating cluster states directly using either the imaginary SWAP (iSWAP) gate for the XY model, or the sqrt[SWAP] gate for the Heisenberg model. Our approach thus makes one-way quantum computing more feasible for solid-state devices.

Demographics of undergraduates studying games in the United States: a comparison of computer science students and the general population

NASA Astrophysics Data System (ADS)

McGill, Monica M.; Settle, Amber; Decker, Adrienne

2013-06-01

Our study gathered data to serve as a benchmark of demographics of undergraduate students in game degree programs. Due to the high number of programs that are cross-disciplinary with computer science programs or that are housed in computer science departments, the data is presented in comparison to data from computing students (where available) and the US population. Participants included students studying games at four nationally recognized postsecondary institutions. The results of the study indicate that there is no significant difference between the ratio of men to women studying in computing programs or in game degree programs, with women being severely underrepresented in both. Women, blacks, Hispanics/Latinos, and heterosexuals are underrepresented compared to the US population. Those with moderate and conservative political views and with religious affiliations are underrepresented in the game student population. Participants agree that workforce diversity is important and that their programs are adequately diverse, but only one-half of the participants indicated that diversity has been discussed in any of their courses.

EON: software for long time simulations of atomic scale systems

NASA Astrophysics Data System (ADS)

Chill, Samuel T.; Welborn, Matthew; Terrell, Rye; Zhang, Liang; Berthet, Jean-Claude; Pedersen, Andreas; Jónsson, Hannes; Henkelman, Graeme

2014-07-01

The EON software is designed for simulations of the state-to-state evolution of atomic scale systems over timescales greatly exceeding that of direct classical dynamics. States are defined as collections of atomic configurations from which a minimization of the potential energy gives the same inherent structure. The time evolution is assumed to be governed by rare events, where transitions between states are uncorrelated and infrequent compared with the timescale of atomic vibrations. Several methods for calculating the state-to-state evolution have been implemented in EON, including parallel replica dynamics, hyperdynamics and adaptive kinetic Monte Carlo. Global optimization methods, including simulated annealing, basin hopping and minima hopping are also implemented. The software has a client/server architecture where the computationally intensive evaluations of the interatomic interactions are calculated on the client-side and the state-to-state evolution is managed by the server. The client supports optimization for different computer architectures to maximize computational efficiency. The server is written in Python so that developers have access to the high-level functionality without delving into the computationally intensive components. Communication between the server and clients is abstracted so that calculations can be deployed on a single machine, clusters using a queuing system, large parallel computers using a message passing interface, or within a distributed computing environment. A generic interface to the evaluation of the interatomic interactions is defined so that empirical potentials, such as in LAMMPS, and density functional theory as implemented in VASP and GPAW can be used interchangeably. Examples are given to demonstrate the range of systems that can be modeled, including surface diffusion and island ripening of adsorbed atoms on metal surfaces, molecular diffusion on the surface of ice and global structural optimization of nanoparticles.

A 3-states magnetic model of binary decisions in sociophysics

NASA Astrophysics Data System (ADS)

Fernandez, Miguel A.; Korutcheva, Elka; de la Rubia, F. Javier

2016-11-01

We study a diluted Blume-Capel model of 3-states sites as an attempt to understand how some social processes as cooperation or organization happen. For this aim, we study the effect of the complex network topology on the equilibrium properties of the model, by focusing on three different substrates: random graph, Watts-Strogatz and Newman substrates. Our computer simulations are in good agreement with the corresponding analytical results.

Integrated Modeling and Analysis of Physical Oceanographic and Acoustic Processes

DTIC Science & Technology

2015-09-30

goal is to improve ocean physical state and acoustic state predictive capabilities. The goal fitting the scope of this project is the creation of... Project -scale objectives are to complete targeted studies of oceanographic processes in a few regimes, accompanied by studies of acoustic propagation...by the basic research efforts of this project . An additional objective is to develop improved computational tools for acoustics and for the

Shuttle user analysis (study 2.2): Volume 3. Business Risk And Value of Operations in space (BRAVO). Part 4: Computer programs and data look-up

NASA Technical Reports Server (NTRS)

1974-01-01

Computer program listings as well as graphical and tabulated data needed by the analyst to perform a BRAVO analysis were examined. Graphical aid which can be used to determine the earth coverage of satellites in synchronous equatorial orbits was described. A listing for satellite synthesis computer program as well as a sample printout for the DSCS-11 satellite program and a listing of the symbols used in the program were included. The APL language listing for the payload program cost estimating computer program was given. This language is compatible with many of the time sharing remote terminals computers used in the United States. Data on the intelsat communications network was studied. Costs for telecommunications systems leasing, line of sight microwave relay communications systems, submarine telephone cables, and terrestrial power generation systems were also described.

Mesoscale research activities with the LAMPS model

NASA Technical Reports Server (NTRS)

Kalb, M. W.

1985-01-01

Researchers achieved full implementation of the LAMPS mesoscale model on the Atmospheric Sciences Division computer and derived balanced and real wind initial states for three case studies: March 6, April 24, April 26, 1982. Numerical simulations were performed for three separate studies: (1) a satellite moisture data impact study using Vertical Atmospheric Sounder (VAS) precipitable water as a constraint on model initial state moisture analyses; (2) an evaluation of mesoscale model precipitation simulation accuracy with and without convective parameterization; and (3) the sensitivity of model precipitation to mesoscale detail of moisture and vertical motion in an initial state.

Anisotropic resonator analysis using the Fourier-Bessel mode solver

NASA Astrophysics Data System (ADS)

Gauthier, Robert C.

2018-03-01

A numerical mode solver for optical structures that conform to cylindrical symmetry using Faraday's and Ampere's laws as starting expressions is developed when electric or magnetic anisotropy is present. The technique builds on the existing Fourier-Bessel mode solver which allows resonator states to be computed exploiting the symmetry properties of the resonator and states to reduce the matrix system. The introduction of anisotropy into the theoretical frame work facilitates the inclusion of PML borders permitting the computation of open ended structures and a better estimation of the resonator state quality factor. Matrix populating expressions are provided that can accommodate any material anisotropy with arbitrary orientation in the computation domain. Several example of electrical anisotropic computations are provided for rationally symmetric structures such as standard optical fibers, axial Bragg-ring fibers and bottle resonators. The anisotropy present in the materials introduces off diagonal matrix elements in the permittivity tensor when expressed in cylindrical coordinates. The effects of the anisotropy of computed states are presented and discussed.

77 FR 62216 - Submission for OMB Review; Comment Request

Federal Register 2010, 2011, 2012, 2013, 2014

2012-10-12

... NIST researchers to study human-computer interactions and help establish guidelines and standards for more effective and efficient interactions. Affected Public: Individual or households; State, Local or...

Researchers Weigh Benefits of One Computer per Lap: Studies Aim to Determine the Impact the Technology Has on Student Learning

ERIC Educational Resources Information Center

Borja, Rhea R.

2006-01-01

Almost one-quarter of school districts nationwide and nine states have invested millions of dollars in "one-to-one" laptop programs, hoping the availability of a computer for every student will improve achievement and other skills. They made those investments despite the fact that research on the impact of such technology on student achievement is…

An Assessment of Computer Science Degree Programs in Virginia. A Report to the Council of Higher Education and Virginia's State-Supported Institutions of Higher Education.

ERIC Educational Resources Information Center

Virginia State Council of Higher Education, Richmond.

This report presents the results of a review of all significant instructional efforts in the computer science discipline in Virginia institutions of higher education, with emphasis on those whose instructional activities constitute complete degree programs. The report is based largely on information provided by the institutions in self-studies. A…

THE COMPUTER AS A MANAGEMENT TOOL--PHYSICAL FACILITIES INVENTORIES, UTILIZATION, AND PROJECTIONS. 11TH ANNUAL MACHINE RECORDS CONFERENCE PROCEEDINGS (UNIVERSITY OF TENNESSEE, KNOXVILLE, APRIL 25-27, 1966).

ERIC Educational Resources Information Center

WITMER, DAVID R.

WISCONSIN STATE UNIVERSITIES HAVE BEEN USING THE COMPUTER AS A MANAGEMENT TOOL TO STUDY PHYSICAL FACILITIES INVENTORIES, SPACE UTILIZATION, AND ENROLLMENT AND PLANT PROJECTIONS. EXAMPLES ARE SHOWN GRAPHICALLY AND DESCRIBED FOR DIFFERENT TYPES OF ANALYSIS, SHOWING THE CARD FORMAT, CODING SYSTEMS, AND PRINTOUT. EQUATIONS ARE PROVIDED FOR DETERMINING…

Promoting CLT within a Computer Assisted Learning Environment: A Survey of the Communicative English Course of FLTC

ERIC Educational Resources Information Center

Haider, Md. Zulfeqar; Chowdhury, Takad Ahmed

2012-01-01

This study is based on a survey of the Communicative English Language Certificate (CELC) course run by the Foreign Language Training Center (FLTC), a Project under the Ministry of Education, Bangladesh. FLTC is working to promote the teaching and learning of English through its eleven computer-based and state of the art language laboratories. As…

Reaching into the Digital Divide: Technological Use of Computers by African American Male Youth in the American South

ERIC Educational Resources Information Center

Moore, Antionette L.

2012-01-01

The purpose of this qualitative study was to explore how the computer is utilized in the daily lives of seven African American male youth in the southeastern region of the United States. Critical pedagogy was selected as the theoretical framework using Paulo Freire ideas of problem-posing education to promote awareness towards using the computer…

Computationally designed and experimentally confirmed diastereoselective rhodium-catalyzed Pauson-Khand reaction at room temperature.

PubMed

Baik, Mu-Hyun; Mazumder, Shivnath; Ricci, Paolo; Sawyer, James R; Song, Ye-Geun; Wang, Huijun; Evans, P Andrew

2011-05-25

The computational analysis of the rhodium-catalyzed Pauson-Khand reaction indicates that the key transition state is highly charge-polarized, wherein different diastereoisomers have distinctively different charge polarization patterns. Experimental studies demonstrate that chloro-enynes provide the optimal σ-electron-withdrawing group to promote polarization and thereby reduce the activation barrier to provide a highly diastereoselective reaction at room temperature.

A model study of bridge hydraulics : technical summary.

DOT National Transportation Integrated Search

2010-08-01

Most flood studies in the United States use the Army Corps of Engineers Hydrologic Engineering Centers River Analysis System (HEC-RAS) computer program. This report is the second edition. The first edition of the report considered the laboratory m...

Analysis of an algae-based CELSS. I - Model development

NASA Technical Reports Server (NTRS)

Holtzapple, Mark T.; Little, Frank E.; Makela, Merry E.; Patterson, C. O.

1989-01-01

A steady state chemical model and computer program have been developed for a life support system and applied to trade-off studies. The model is based on human demand for food and oxygen determined from crew metabolic needs. The model includes modules for water recycle, waste treatment, CO2 removal and treatment, and food production. The computer program calculates rates of use and material balance for food, O2, the recycle of human waste and trash, H2O, N2, and food production/supply. A simple noniterative solution for the model has been developed using the steady state rate equations for the chemical reactions. The model and program have been used in system sizing and subsystem trade-off studies of a partially closed life support system.

Analysis of an algae-based CELSS. Part 1: model development

NASA Technical Reports Server (NTRS)

Holtzapple, M. T.; Little, F. E.; Makela, M. E.; Patterson, C. O.

1989-01-01

A steady state chemical model and computer program have been developed for a life support system and applied to trade-off studies. The model is based on human demand for food and oxygen determined from crew metabolic needs. The model includes modules for water recycle, waste treatment, CO2 removal and treatment, and food production. The computer program calculates rates of use and material balance for food. O2, the recycle of human waste and trash, H2O, N2, and food production supply. A simple non-iterative solution for the model has been developed using the steady state rate equations for the chemical reactions. The model and program have been used in system sizing and subsystem trade-off studies of a partially closed life support system.

Lattice QCD static potentials of the meson-meson and tetraquark systems computed with both quenched and full QCD

NASA Astrophysics Data System (ADS)

Bicudo, P.; Cardoso, M.; Oliveira, O.; Silva, P. J.

2017-10-01

We revisit the static potential for the Q Q Q ¯Q ¯ system using SU(3) lattice simulations, studying both the color singlets' ground state and first excited state. We consider geometries where the two static quarks and the two antiquarks are at the corners of rectangles of different sizes. We analyze the transition between a tetraquark system and a two-meson system with a two by two correlator matrix. We compare the potentials computed with quenched QCD and with dynamical quarks. We also compare our simulations with the results of previous studies and analyze quantitatively fits of our results with Ansätze inspired in the string flip-flop model and in its possible color excitations.

PHD TUTORIAL: A complete numerical approach to electron hydrogen collisions

NASA Astrophysics Data System (ADS)

Bartlett, Philip L.

2006-11-01

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

Two-Dimensional Electronic Spectroscopy of Benzene, Phenol, and Their Dimer: An Efficient First-Principles Simulation Protocol.

PubMed

Nenov, Artur; Mukamel, Shaul; Garavelli, Marco; Rivalta, Ivan

2015-08-11

First-principles simulations of two-dimensional electronic spectroscopy in the ultraviolet region (2DUV) require computationally demanding multiconfigurational approaches that can resolve doubly excited and charge transfer states, the spectroscopic fingerprints of coupled UV-active chromophores. Here, we propose an efficient approach to reduce the computational cost of accurate simulations of 2DUV spectra of benzene, phenol, and their dimer (i.e., the minimal models for studying electronic coupling of UV-chromophores in proteins). We first establish the multiconfigurational recipe with the highest accuracy by comparison with experimental data, providing reference gas-phase transition energies and dipole moments that can be used to construct exciton Hamiltonians involving high-lying excited states. We show that by reducing the active spaces and the number of configuration state functions within restricted active space schemes, the computational cost can be significantly decreased without loss of accuracy in predicting 2DUV spectra. The proposed recipe has been successfully tested on a realistic model proteic system in water. Accounting for line broadening due to thermal and solvent-induced fluctuations allows for direct comparison with experiments.

Computer Use in the United States: 1984.

ERIC Educational Resources Information Center

Kominski, Robert

1988-01-01

This report provides statistical information on computer use in the United States in 1984, including home, work, and school use, and use according to socioeconomic status, race, and sex. The data show that over 15 million American adults owned home computers, but only 53% actually use them. About 8% of U.S. households, or 6.98 million, had a…

The Dinosaurs Didn't See It Coming, But Historians Had Better: Computer Aided Activities in the History Classroom.

ERIC Educational Resources Information Center

Phillips, Julieanne

2001-01-01

States that in ninety percent of colleges across the United States, some or most classrooms are wired for technology integration. Posits that to facilitate student learning and prepare students for future technological advances, instructors must use effective teaching activities that include computers. Provides a sample computer assisted history…

Human and Robotic Space Mission Use Cases for High-Performance Spaceflight Computing

NASA Technical Reports Server (NTRS)

Some, Raphael; Doyle, Richard; Bergman, Larry; Whitaker, William; Powell, Wesley; Johnson, Michael; Goforth, Montgomery; Lowry, Michael

2013-01-01

Spaceflight computing is a key resource in NASA space missions and a core determining factor of spacecraft capability, with ripple effects throughout the spacecraft, end-to-end system, and mission. Onboard computing can be aptly viewed as a "technology multiplier" in that advances provide direct dramatic improvements in flight functions and capabilities across the NASA mission classes, and enable new flight capabilities and mission scenarios, increasing science and exploration return. Space-qualified computing technology, however, has not advanced significantly in well over ten years and the current state of the practice fails to meet the near- to mid-term needs of NASA missions. Recognizing this gap, the NASA Game Changing Development Program (GCDP), under the auspices of the NASA Space Technology Mission Directorate, commissioned a study on space-based computing needs, looking out 15-20 years. The study resulted in a recommendation to pursue high-performance spaceflight computing (HPSC) for next-generation missions, and a decision to partner with the Air Force Research Lab (AFRL) in this development.

Robustness of hydrological indicators for transient and stabilized climate states

NASA Astrophysics Data System (ADS)

Boulange, J. E.; Hanasaki, N.

2017-12-01

By signing the Paris agreement, countries have committed to pursue efforts to limit global warming to +1.5 °C relative to pre-industrial levels. Consequently, there is a growing interest in better understanding the impacts of a +1.5°C world. Previous analyses were conducted by considering a time slice period, centered on the year when the global mean temperature (GMT) crosses the +1.5°C threshold (Fig. 1). This time slice period is characterized by a transient state which may influence the reported results (transient climate state). Ideally, analyses should be carried under the condition the GMT is stabilized at +1.5°C (stabilized climate state) but, such targeted simulations do not exist for most GCMs.1A global hydrological model, the H08 model,2 and hydrological indicators (HI) obtained for the transient and stabilized states, are used to answer the following questions: (1) are there quantifiable differences between the HI computed for the transient and stabilized states? (2) can relations be derived between the HI computed for the transient and stabilized states? (3) what are the potential impacts induced by the differences in HI computed for the transient and stabilized states? Signal to noise ratios (S/N) obtained for the transient and stabilized states, in an identical warmer world (+1.7°C), are compared (Fig. 2). The S/N ratio computed for the stabilized state were significantly lower than those of the transient state for most regions and HI. However, at higher latitude, the S/N ratios computed for the two states were similar whereas for medium and low latitudes, the differences were more pronounced. For most regions and HI (except for surface temperature), the S/N ratios of the stabilized state were 10 to 20% weaker than those of the transient state. References:1 Knutti, R., Rogelj, J., Sedlacek, J. & Fischer, E. M. Nature Geosci (2016). 2 Hanasaki, N. et al. Hydrol. Earth Syst. Sci. (2008).

Configuration interaction singles natural orbitals: An orbital basis for an efficient and size intensive multireference description of electronic excited states

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

Shu, Yinan; Levine, Benjamin G., E-mail: levine@chemistry.msu.edu; Hohenstein, Edward G.

2015-01-14

Multireference quantum chemical methods, such as the complete active space self-consistent field (CASSCF) method, have long been the state of the art for computing regions of potential energy surfaces (PESs) where complex, multiconfigurational wavefunctions are required, such as near conical intersections. Herein, we present a computationally efficient alternative to the widely used CASSCF method based on a complete active space configuration interaction (CASCI) expansion built from the state-averaged natural orbitals of configuration interaction singles calculations (CISNOs). This CISNO-CASCI approach is shown to predict vertical excitation energies of molecules with closed-shell ground states similar to those predicted by state averaged (SA)-CASSCFmore » in many cases and to provide an excellent reference for a perturbative treatment of dynamic electron correlation. Absolute energies computed at the CISNO-CASCI level are found to be variationally superior, on average, to other CASCI methods. Unlike SA-CASSCF, CISNO-CASCI provides vertical excitation energies which are both size intensive and size consistent, thus suggesting that CISNO-CASCI would be preferable to SA-CASSCF for the study of systems with multiple excitable centers. The fact that SA-CASSCF and some other CASCI methods do not provide a size intensive/consistent description of excited states is attributed to changes in the orbitals that occur upon introduction of non-interacting subsystems. Finally, CISNO-CASCI is found to provide a suitable description of the PES surrounding a biradicaloid conical intersection in ethylene.« less

Computational Studies of pH Sensing Design Principles in Proteins

NASA Astrophysics Data System (ADS)

Garrido Ruiz, Diego

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

Use of the internet to study the utility values of the public.

PubMed Central

Lenert, Leslie A.; Sturley, Ann E.

2002-01-01

One of the most difficult tasks in cost-effectiveness analysis is the measurement of quality weights (utilities) for health states. The task is difficult because subjects often lack familiarity with health states they are asked to rate and because utilities measures such as the standard gamble, ask subjects to perform tasks that are complex and far from everyday experience. A large body of research suggests that computer methods can play an important role in explaining health states and measuring utilities. However, administering computer surveys to a "general public" sample, the most relevant sample for cost-effectiveness analysis, is logistically difficult. In this paper, we describe a software system designed to allow the study of general population preferences in a volunteer Internet survey panel. The approach, which relied on over sampling of ethnic groups and older members of the panel, produced a data set with an ethnically, chronologically and geographically diverse group of respondents, but was not successful in replicating the joint distribution of demographic patterns in the population. PMID:12463862

Vibrational inelastic and charge transfer processes in H++H2 system: An ab initio study

NASA Astrophysics Data System (ADS)

Amaran, Saieswari; Kumar, Sanjay

2007-12-01

State-resolved differential cross sections, total and integral cross sections, average vibrational energy transfer, and the relative probabilities are computed for the H++H2 system using the newly obtained ab initio potential energy surfaces at the full CI/cc-pVQZ level of accuracy which allow for both the direct vibrational inelastic and the charge transfer processes. The quantum dynamics is treated within the vibrational close-coupling infinite-order-sudden approximation approach using the two ab initio quasidiabatic potential energy surfaces. The computed collision attributes for both the processes are compared with the available state-to-state scattering experiments at Ec.m.=20eV. The results are in overall good agreement with most of the observed scattering features such as rainbow positions, integral cross sections, and relative vibrational energy transfers. A comparison with the earlier theoretical study carried out on the semiempirical surfaces (diatomics in molecules) is also made to illustrate the reliability of the potential energy surfaces used in the present work.

Visible light photoreactivity from hybridization states between carbon nitride bandgap states and valence states in Nb and Ti oxides

NASA Astrophysics Data System (ADS)

Lee, Hosik; Ohno, Takahisa

2013-03-01

For better efficiency as photocatalysts, N-doping for visible light reactivity has been intensively studied in Lamellar niobic and titanic solid acids (HNb3O8, H2Ti4O9), and its microscopic structures have been debated in this decade. We calculate the layered solid acids' structures and bandgaps. Bandgap reduction by carbon nitride adsorption in interlayer space is observed computationally. It originates from localized nitrogen states which form delocalized top-valence states by hybridizing with the host oxygen states and can contribute to photo-current.

An attempt to obtain a detailed declination chart from the United States magnetic anomaly map

USGS Publications Warehouse

Alldredge, L.R.

1989-01-01

Modern declination charts of the United States show almost no details. It was hoped that declination details could be derived from the information contained in the existing magnetic anomaly map of the United States. This could be realized only if all of the survey data were corrected to a common epoch, at which time a main-field vector model was known, before the anomaly values were computed. Because this was not done, accurate declination values cannot be determined. In spite of this conclusion, declination values were computed using a common main-field model for the entire United States to see how well they compared with observed values. The computed detailed declination values were found to compare less favourably with observed values of declination than declination values computed from the IGRF 1985 model itself. -from Author

34 CFR 365.11 - How is the allotment of Federal funds for State independent living (IL) services computed?

Code of Federal Regulations, 2011 CFR

2011-07-01

... 34 Education 2 2011-07-01 2010-07-01 true How is the allotment of Federal funds for State independent living (IL) services computed? 365.11 Section 365.11 Education Regulations of the Offices of the... EDUCATION STATE INDEPENDENT LIVING SERVICES How Does the Secretary Make a Grant to a State? § 365.11 How is...

34 CFR 365.11 - How is the allotment of Federal funds for State independent living (IL) services computed?

Code of Federal Regulations, 2010 CFR

2010-07-01

... 34 Education 2 2010-07-01 2010-07-01 false How is the allotment of Federal funds for State independent living (IL) services computed? 365.11 Section 365.11 Education Regulations of the Offices of the... EDUCATION STATE INDEPENDENT LIVING SERVICES How Does the Secretary Make a Grant to a State? § 365.11 How is...

Epitaxial phase diagrams of SrTiO3, CaTiO3, and SrHfO3: Computational investigation including the role of antiferrodistortive and A -site displacement modes

NASA Astrophysics Data System (ADS)

Angsten, Thomas; Asta, Mark

2018-04-01

Ground-state epitaxial phase diagrams are calculated by density functional theory (DFT) for SrTiO3, CaTiO3, and SrHfO3 perovskite-based compounds, accounting for the effects of antiferrodistortive and A -site displacement modes. Biaxial strain states corresponding to epitaxial growth of (001)-oriented films are considered, with misfit strains ranging between -4 % and 4%. Ground-state structures are determined using a computational procedure in which input structures for DFT optimizations are identified as local minima in expansions of the total energy with respect to strain and soft-mode degrees of freedom. Comparison to results of previous DFT studies demonstrates the effectiveness of the computational approach in predicting ground-state phases. The calculated results show that antiferrodistortive octahedral rotations and associated A -site displacement modes act to suppress polarization and reduce the epitaxial strain energy. A projection of calculated atomic displacements in the ground-state epitaxial structures onto soft-mode eigenvectors shows that three ferroelectric and six antiferrodistortive displacement modes are dominant at all misfit strains considered, with the relative contributions from each varying systematically with the strain. Additional A -site displacement modes contribute to the atomic displacements in CaTiO3 and SrHfO3, which serve to optimize the coordination of the undersized A -site cation.

A comparison of African-American and Caucasian college students' attitudes toward computers

NASA Astrophysics Data System (ADS)

Luckett, Pamela Gail

1997-09-01

As computer usage becomes mandatory on college campuses across the world, the issue of examining students' attitudes toward computers becomes very important. The major goal of this study was to examine the relationship between gender and ethnicity and African American and Caucasian college students attitudes toward computers. The Computer Attitude Scale instrument was used to measure the students' attitudes. During the Summer of the 1996 academic year, a university in the southeastern United States was selected to participate in this study. A total of 230 African American and Caucasian undergraduate students participated in the study. The students were pre-tested during the first week of the semester to access their initial computer attitudes. The students were enrolled in one of the mandatory computer literacy courses (Computer Literacy Awareness Course or C, Pascal or FORTRAN Programming Course) for 12 weeks. There were a total of seven different instructors for the courses. During the 12th week of class, the students were post-tested to access their computer attitudes after completing one of the computer literacy courses. Results were analyzed using ANCOVA. While both African Americans and Caucasian students showed a slight increase in their attitudes toward computers after completing the course, no significant difference between the groups was found. However, all groups were found to have positive attitudes toward computers in general. Data analysis also indicated no significant gender difference among African American and Caucasian undergraduate students. This confirmed findings of previous studies in which no significant gender difference was found to exist among college students.

Acceptability of a Virtual Patient Educator for Hispanic Women.

PubMed

Wells, Kristen J; Vàzquez-Otero, Coralia; Bredice, Marissa; Meade, Cathy D; Chaet, Alexis; Rivera, Maria I; Arroyo, Gloria; Proctor, Sara K; Barnes, Laura E

2015-01-01

There are few Spanish language interactive, technology-driven health education programs. Objectives of this feasibility study were to (a) learn more about computer and technology usage among Hispanic women living in a rural community and (b) evaluate acceptability of the concept of using an embodied conversational agent (ECA) computer application among this population. A survey about computer usage history and interest in computers was administered to a convenience sample of 26 women. A sample video prototype of a hospital discharge ECA was administered followed by questions to gauge opinion about the ECA. Data indicate women exhibited both a high level of computer experience and enthusiasm for the ECA. Feedback from community is essential to ensure equity in state of the art dissemination of health information.

Computer science: Key to a space program renaissance. The 1981 NASA/ASEE summer study on the use of computer science and technology in NASA. Volume 2: Appendices

NASA Technical Reports Server (NTRS)

Freitas, R. A., Jr. (Editor); Carlson, P. A. (Editor)

1983-01-01

Adoption of an aggressive computer science research and technology program within NASA will: (1) enable new mission capabilities such as autonomous spacecraft, reliability and self-repair, and low-bandwidth intelligent Earth sensing; (2) lower manpower requirements, especially in the areas of Space Shuttle operations, by making fuller use of control center automation, technical support, and internal utilization of state-of-the-art computer techniques; (3) reduce project costs via improved software verification, software engineering, enhanced scientist/engineer productivity, and increased managerial effectiveness; and (4) significantly improve internal operations within NASA with electronic mail, managerial computer aids, an automated bureaucracy and uniform program operating plans.

A multitasking finite state architecture for computer control of an electric powertrain

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

Burba, J.C.

1984-01-01

Finite state techniques provide a common design language between the control engineer and the computer engineer for event driven computer control systems. They simplify communication and provide a highly maintainable control system understandable by both. This paper describes the development of a control system for an electric vehicle powertrain utilizing finite state concepts. The basics of finite state automata are provided as a framework to discuss a unique multitasking software architecture developed for this application. The architecture employs conventional time-sliced techniques with task scheduling controlled by a finite state machine representation of the control strategy of the powertrain. The complexitiesmore » of excitation variable sampling in this environment are also considered.« less

Analysis of User Interaction with a Brain-Computer Interface Based on Steady-State Visually Evoked Potentials: Case Study of a Game

PubMed Central

de Carvalho, Sarah Negreiros; Costa, Thiago Bulhões da Silva; Attux, Romis; Hornung, Heiko Horst; Arantes, Dalton Soares

2018-01-01

This paper presents a systematic analysis of a game controlled by a Brain-Computer Interface (BCI) based on Steady-State Visually Evoked Potentials (SSVEP). The objective is to understand BCI systems from the Human-Computer Interface (HCI) point of view, by observing how the users interact with the game and evaluating how the interface elements influence the system performance. The interactions of 30 volunteers with our computer game, named “Get Coins,” through a BCI based on SSVEP, have generated a database of brain signals and the corresponding responses to a questionnaire about various perceptual parameters, such as visual stimulation, acoustic feedback, background music, visual contrast, and visual fatigue. Each one of the volunteers played one match using the keyboard and four matches using the BCI, for comparison. In all matches using the BCI, the volunteers achieved the goals of the game. Eight of them achieved a perfect score in at least one of the four matches, showing the feasibility of the direct communication between the brain and the computer. Despite this successful experiment, adaptations and improvements should be implemented to make this innovative technology accessible to the end user. PMID:29849549

Analysis of User Interaction with a Brain-Computer Interface Based on Steady-State Visually Evoked Potentials: Case Study of a Game.

PubMed

Leite, Harlei Miguel de Arruda; de Carvalho, Sarah Negreiros; Costa, Thiago Bulhões da Silva; Attux, Romis; Hornung, Heiko Horst; Arantes, Dalton Soares

2018-01-01

This paper presents a systematic analysis of a game controlled by a Brain-Computer Interface (BCI) based on Steady-State Visually Evoked Potentials (SSVEP). The objective is to understand BCI systems from the Human-Computer Interface (HCI) point of view, by observing how the users interact with the game and evaluating how the interface elements influence the system performance. The interactions of 30 volunteers with our computer game, named "Get Coins," through a BCI based on SSVEP, have generated a database of brain signals and the corresponding responses to a questionnaire about various perceptual parameters, such as visual stimulation, acoustic feedback, background music, visual contrast, and visual fatigue. Each one of the volunteers played one match using the keyboard and four matches using the BCI, for comparison. In all matches using the BCI, the volunteers achieved the goals of the game. Eight of them achieved a perfect score in at least one of the four matches, showing the feasibility of the direct communication between the brain and the computer. Despite this successful experiment, adaptations and improvements should be implemented to make this innovative technology accessible to the end user.

Geothermal pilot study final report: creating an international geothermal energy community

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

Bresee, J.C.; Yen, W.W.S.; Metzler, J.E.

The Geothermal Pilot Study under the auspices of the Committee on the Challenges of Modern Society (CCMS) was established in 1973 to apply an action-oriented approach to international geothermal research and development, taking advantage of the established channels of governmental communication provided by the North Atlantic Treaty Organization (NATO). The Pilot Study was composed of five substudies. They included: computer-based information systems; direct application of geothermal energy; reservoir assessment; small geothermal power plants; and hot dry rock concepts. The most significant overall result of the CCMS Geothermal Pilot Study, which is now complete, is the establishment of an identifiable communitymore » of geothermal experts in a dozen or more countries active in development programs. Specific accomplishments include the creation of an international computer file of technical information on geothermal wells and fields, the development of studies and reports on direct applications, geothermal fluid injection and small power plants, and the operation of the visiting scientist program. In the United States, the computer file has aready proven useful in the development of reservoir models and of chemical geothermometers. The state-of-the-art report on direct uses of geothermal energy is proving to be a valuable resource document for laypersons and experts in an area of increasing interest to many countries. Geothermal fluid injection studies in El Salvador, New Zealand, and the United States have been assisted by the Reservoir Assessment Substudy and have led to long-range reservoir engineering studies in Mexico. At least seven small geothermal power plants are in use or have been planned for construction around the world since the Small Power Plant Substudy was instituted--at least partial credit for this increased application can be assigned to the CCMS Geothermal Pilot Study. (JGB)« less

Electron impact ionization of metastable 2P-state hydrogen atoms in the coplanar geometry

NASA Astrophysics Data System (ADS)

Dhar, S.; Nahar, N.

Triple differential cross sections (TDCS) for the ionization of metastable 2P-state hydrogen atoms by electrons are calculated for various kinematic conditions in the asymmetric coplanar geometry. In this calculation, the final state is described by a multiple-scattering theory for ionization of hydrogen atoms by electrons. Results show qualitative agreement with the available experimental data and those of other theoretical computational results for ionization of hydrogen atoms from ground state, and our first Born results. There is no available other theoretical results and experimental data for ionization of hydrogen atoms from the 2P state. The present study offers a wide scope for the experimental study for ionization of hydrogen atoms from the metastable 2P state.

Architecture and method for a burst buffer using flash technology

DOEpatents

Tzelnic, Percy; Faibish, Sorin; Gupta, Uday K.; Bent, John; Grider, Gary Alan; Chen, Hsing-bung

2016-03-15

A parallel supercomputing cluster includes compute nodes interconnected in a mesh of data links for executing an MPI job, and solid-state storage nodes each linked to a respective group of the compute nodes for receiving checkpoint data from the respective compute nodes, and magnetic disk storage linked to each of the solid-state storage nodes for asynchronous migration of the checkpoint data from the solid-state storage nodes to the magnetic disk storage. Each solid-state storage node presents a file system interface to the MPI job, and multiple MPI processes of the MPI job write the checkpoint data to a shared file in the solid-state storage in a strided fashion, and the solid-state storage node asynchronously migrates the checkpoint data from the shared file in the solid-state storage to the magnetic disk storage and writes the checkpoint data to the magnetic disk storage in a sequential fashion.

Comparison of cognitive functioning as measured by the Ruff Figural Fluency Test and the CogState computerized battery within the LifeLines Cohort Study.

PubMed

Kuiper, Jisca S; Oude Voshaar, Richard C; Verhoeven, Floor E A; Zuidema, Sytse U; Smidt, Nynke

2017-05-12

The Ruff Figural Fluency Test (RFFT; a pencil and paper test) and the CogState (a computerized cognitive test battery) are well-validated and suitable tests to evaluate cognitive functioning in large observational studies at the population level. The LifeLines Cohort Study includes the RFFT as baseline measurement and incorporated the CogState as replacement for the RFFT at follow-up. It is unknown how these two tests relate to each other. Therefore, the aim of this study is to examine the correlation between the RFFT and the CogState and the impact of demographic characteristics on this association. A subcohort of the LifeLines Cohort Study, a large population based cohort study, participated in this study. Correlations between the RFFT and six subtasks of the CogState were examined. Subgroup analyses were performed to investigate the influence of age, education, and gender on the results. With sensitivity analyses we investigated the influence of computer experience and (physical) impairments. A total of 509 participants (mean age (SD): 53 years (14.6); range 18-87 years) participated in this study. All correlations between the RFFT and the CogState were statistically significant (except for the correlation between the RFFT error ratio and the CogState One Back Task), ranging from -0.39 to 0.28. Stratifying the analyses for age, education, and gender did not substantially affect our conclusions. Sensitivity analyses showed no substantial influence of level of computer experience or (physical) impairments. Correlations found in the present study were only weak to moderate, indicating that cognitive functioning measured by the RFFT does not measure the same components of cognitive functioning as six subtasks of the CogState. Computerized testing such as the CogState may be very well suited for large cohort studies to assess cognitive functioning in the general population and to identify cognitive changes as early as possible, as it is a less time- and labor intensive tool.

49 CFR 383.73 - State procedures.

Code of Federal Regulations, 2011 CFR

2011-10-01

... endorsement knowledge tests; (iv) Allow only a group-specific passenger (P) and school bus (S) endorsement and... verification. (1) Prior to issuing a CLP or a CDL to a person the State must verify the name, date of birth... of issuance of the CLP or CDL. (n) Computer system controls. The State must establish computer system...

49 CFR 383.73 - State procedures.

Code of Federal Regulations, 2012 CFR

2012-10-01

... endorsement knowledge tests; (iv) Allow only a group-specific passenger (P) and school bus (S) endorsement and... verification. (1) Prior to issuing a CLP or a CDL to a person the State must verify the name, date of birth... of issuance of the CLP or CDL. (n) Computer system controls. The State must establish computer system...

Many States unprepared for 'Y2K' computer woes.

PubMed

1998-12-25

Most computer systems that States use to process health benefits are not Y2K compliant, which could jeopardize Medicaid application processing. This could cause recipients to lose benefits or experience delays in payments. Only seven states have reported that their systems are ready for the year 2000. Contact information is provided.

23 CFR 1327.5 - Conditions for becoming a participating State.

Code of Federal Regulations, 2013 CFR

2013-04-01

... check, NHTSA will search its computer file and mail the results (i.e., notification of no record found... official of a participating State shall implement the necessary computer system and procedures to respond...) Provide a Driver History Record from its file to the State of Inquiry upon receipt of a request for this...

23 CFR 1327.5 - Conditions for becoming a participating State.

Code of Federal Regulations, 2014 CFR

2014-04-01

... check, NHTSA will search its computer file and mail the results (i.e., notification of no record found... official of a participating State shall implement the necessary computer system and procedures to respond...) Provide a Driver History Record from its file to the State of Inquiry upon receipt of a request for this...

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

NASA Technical Reports Server (NTRS)

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

1973-01-01

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

Thermodynamic model effects on the design and optimization of natural gas plants

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

Diaz, S.; Zabaloy, M.; Brignole, E.A.

1999-07-01

The design and optimization of natural gas plants is carried out on the basis of process simulators. The physical property package is generally based on cubic equations of state. By rigorous thermodynamics phase equilibrium conditions, thermodynamic functions, equilibrium phase separations, work and heat are computed. The aim of this work is to analyze the NGL turboexpansion process and identify possible process computations that are more sensitive to model predictions accuracy. Three equations of state, PR, SRK and Peneloux modification, are used to study the effect of property predictions on process calculations and plant optimization. It is shown that turboexpander plantsmore » have moderate sensitivity with respect to phase equilibrium computations, but higher accuracy is required for the prediction of enthalpy and turboexpansion work. The effect of modeling CO{sub 2} solubility is also critical in mixtures with high CO{sub 2} content in the feed.« less

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

Gross, D.; Eisert, J.; Schuch, N.

We introduce schemes for quantum computing based on local measurements on entangled resource states. This work elaborates on the framework established in Gross and Eisert [Phys. Rev. Lett. 98, 220503 (2007); quant-ph/0609149]. Our method makes use of tools from many-body physics--matrix product states, finitely correlated states, or projected entangled pairs states--to show how measurements on entangled states can be viewed as processing quantum information. This work hence constitutes an instance where a quantum information problem--how to realize quantum computation--was approached using tools from many-body theory and not vice versa. We give a more detailed description of the setting and presentmore » a large number of examples. We find computational schemes, which differ from the original one-way computer, for example, in the way the randomness of measurement outcomes is handled. Also, schemes are presented where the logical qubits are no longer strictly localized on the resource state. Notably, we find a great flexibility in the properties of the universal resource states: They may, for example, exhibit nonvanishing long-range correlation functions or be locally arbitrarily close to a pure state. We discuss variants of Kitaev's toric code states as universal resources, and contrast this with situations where they can be efficiently classically simulated. This framework opens up a way of thinking of tailoring resource states to specific physical systems, such as cold atoms in optical lattices or linear optical systems.« less

Online Activity Levels Are Related to Caffeine Dependency.

PubMed

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

2016-05-01

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

Computation of the target state and feedback controls for time optimal consensus in multi-agent systems

NASA Astrophysics Data System (ADS)

Mulla, Ameer K.; Patil, Deepak U.; Chakraborty, Debraj

2018-02-01

N identical agents with bounded inputs aim to reach a common target state (consensus) in the minimum possible time. Algorithms for computing this time-optimal consensus point, the control law to be used by each agent and the time taken for the consensus to occur, are proposed. Two types of multi-agent systems are considered, namely (1) coupled single-integrator agents on a plane and, (2) double-integrator agents on a line. At the initial time instant, each agent is assumed to have access to the state information of all the other agents. An algorithm, using convexity of attainable sets and Helly's theorem, is proposed, to compute the final consensus target state and the minimum time to achieve this consensus. Further, parts of the computation are parallelised amongst the agents such that each agent has to perform computations of O(N2) run time complexity. Finally, local feedback time-optimal control laws are synthesised to drive each agent to the target point in minimum time. During this part of the operation, the controller for each agent uses measurements of only its own states and does not need to communicate with any neighbouring agents.

Efficient use of unlabeled data for protein sequence classification: a comparative study

PubMed Central

Kuksa, Pavel; Huang, Pai-Hsi; Pavlovic, Vladimir

2009-01-01

Background Recent studies in computational primary protein sequence analysis have leveraged the power of unlabeled data. For example, predictive models based on string kernels trained on sequences known to belong to particular folds or superfamilies, the so-called labeled data set, can attain significantly improved accuracy if this data is supplemented with protein sequences that lack any class tags–the unlabeled data. In this study, we present a principled and biologically motivated computational framework that more effectively exploits the unlabeled data by only using the sequence regions that are more likely to be biologically relevant for better prediction accuracy. As overly-represented sequences in large uncurated databases may bias the estimation of computational models that rely on unlabeled data, we also propose a method to remove this bias and improve performance of the resulting classifiers. Results Combined with state-of-the-art string kernels, our proposed computational framework achieves very accurate semi-supervised protein remote fold and homology detection on three large unlabeled databases. It outperforms current state-of-the-art methods and exhibits significant reduction in running time. Conclusion The unlabeled sequences used under the semi-supervised setting resemble the unpolished gemstones; when used as-is, they may carry unnecessary features and hence compromise the classification accuracy but once cut and polished, they improve the accuracy of the classifiers considerably. PMID:19426450

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

PubMed

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

2013-01-01

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

Nonlinear stability of traffic models and the use of Lyapunov vectors for estimating the traffic state

NASA Astrophysics Data System (ADS)

Palatella, Luigi; Trevisan, Anna; Rambaldi, Sandro

2013-08-01

Valuable information for estimating the traffic flow is obtained with current GPS technology by monitoring position and velocity of vehicles. In this paper, we present a proof of concept study that shows how the traffic state can be estimated using only partial and noisy data by assimilating them in a dynamical model. Our approach is based on a data assimilation algorithm, developed by the authors for chaotic geophysical models, designed to be equivalent but computationally much less demanding than the traditional extended Kalman filter. Here we show that the algorithm is even more efficient if the system is not chaotic and demonstrate by numerical experiments that an accurate reconstruction of the complete traffic state can be obtained at a very low computational cost by monitoring only a small percentage of vehicles.

Calculations of resonances parameters for the ((2s2) 1Se, (2s2p) 1,3P0) and ((3s2) 1Se, (3s3p) 1,3P0) doubly excited states of helium-like ions with Z≤10 using a complex rotation method implemented in Scilab

NASA Astrophysics Data System (ADS)

Gning, Youssou; Sow, Malick; Traoré, Alassane; Dieng, Matabara; Diakhate, Babacar; Biaye, Mamadi; Wagué, Ahmadou

2015-01-01

In the present work a special computational program Scilab (Scientific Laboratory) in the complex rotation method has been used to calculate resonance parameters of ((2s2) 1Se, (2s2p) 1,3P0) and ((3s2) 1Se, (3s3p) 1,3P0) states of helium-like ions with Z≤10. The purpose of this study required a mathematical development of the Hamiltonian applied to Hylleraas wave function for intrashell states, leading to analytical expressions which are carried out under Scilab computational program. Results are in compliance with recent theoretical calculations.

An Uncertainty Quantification Framework for Prognostics and Condition-Based Monitoring

NASA Technical Reports Server (NTRS)

Sankararaman, Shankar; Goebel, Kai

2014-01-01

This paper presents a computational framework for uncertainty quantification in prognostics in the context of condition-based monitoring of aerospace systems. The different sources of uncertainty and the various uncertainty quantification activities in condition-based prognostics are outlined in detail, and it is demonstrated that the Bayesian subjective approach is suitable for interpreting uncertainty in online monitoring. A state-space model-based framework for prognostics, that can rigorously account for the various sources of uncertainty, is presented. Prognostics consists of two important steps. First, the state of the system is estimated using Bayesian tracking, and then, the future states of the system are predicted until failure, thereby computing the remaining useful life of the system. The proposed framework is illustrated using the power system of a planetary rover test-bed, which is being developed and studied at NASA Ames Research Center.

A model for rotorcraft flying qualities studies

NASA Technical Reports Server (NTRS)

Mittal, Manoj; Costello, Mark F.

1993-01-01

This paper outlines the development of a mathematical model that is expected to be useful for rotorcraft flying qualities research. A computer model is presented that can be applied to a range of different rotorcraft configurations. The algorithm computes vehicle trim and a linear state-space model of the aircraft. The trim algorithm uses non linear optimization theory to solve the nonlinear algebraic trim equations. The linear aircraft equations consist of an airframe model and a flight control system dynamic model. The airframe model includes coupled rotor and fuselage rigid body dynamics and aerodynamics. The aerodynamic model for the rotors utilizes blade element theory and a three state dynamic inflow model. Aerodynamics of the fuselage and fuselage empennages are included. The linear state-space description for the flight control system is developed using standard block diagram data.

Dynamic steady-state analysis of crack propagation in rubber-like solids using an extended finite element method

NASA Astrophysics Data System (ADS)

Kroon, Martin

2012-01-01

In the present study, a computational framework for studying high-speed crack growth in rubber-like solids under conditions of plane stress and steady-state is proposed. Effects of inertia, viscoelasticity and finite strains are included. The main purpose of the study is to examine the contribution of viscoelastic dissipation to the total work of fracture required to propagate a crack in a rubber-like solid. The computational framework builds upon a previous work by the present author (Kroon in Int J Fract 169:49-60, 2011). The model was fully able to predict experimental results in terms of the local surface energy at the crack tip and the total energy release rate at different crack speeds. The predicted distributions of stress and dissipation around the propagating crack tip are presented. The predicted crack tip profiles also agree qualitatively with experimental findings.

Utilizing population variation, vaccination, and systems biology to study human immunology

PubMed Central

Tsang, John S.

2016-01-01

The move toward precision medicine has highlighted the importance of understanding biological variability within and across individuals in the human population. In particular, given the prevalent involvement of the immune system in diverse pathologies, an important question is how much and what information about the state of the immune system is required to enable accurate prediction of future health and response to medical interventions. Towards addressing this question, recent studies using vaccination as a model perturbation and systems-biology approaches are beginning to provide a glimpse of how natural population variation together with multiplexed, high-throughput measurement and computational analysis can be used to uncover predictors of immune response quality in humans. Here I discuss recent developments in this emerging field, with emphasis on baseline correlates of vaccination responses, sources of immune-state variability, as well as relevant features of study design, data generation, and computational analysis. PMID:26187853

Telehealth for "the digital illiterate"--elderly heart failure patients experiences.

PubMed

Lind, Leili; Karlsson, Daniel

2014-01-01

Telehealth solutions should be available also for elderly patients with no interest in using, or capacity to use, computers and smartphones. Fourteen elderly, severely ill heart failure patients in home care participated in a telehealth study and used digital pens for daily reporting of their health state--a technology never used before by this patient group. After the study seven patients and two spouses were interviewed face-to-face. A qualitative content analysis of the interview material was performed. The informants had no experience of computers or the Internet and no interest in learning. Still, patients found the digital pen and the health diary form easy to use, thus effortlessly adopting to changes in care provision. They experienced an improved contact with the caregivers and had a sense of increased security despite a multimorbid state. Our study shows that, given that technologies are tailored to specific patient groups, even "the digital illiterate" may use the Internet.

Gate sequence for continuous variable one-way quantum computation

PubMed Central

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

2013-01-01

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

Control aspects of quantum computing using pure and mixed states.

PubMed

Schulte-Herbrüggen, Thomas; Marx, Raimund; Fahmy, Amr; Kauffman, Louis; Lomonaco, Samuel; Khaneja, Navin; Glaser, Steffen J

2012-10-13

Steering quantum dynamics such that the target states solve classically hard problems is paramount to quantum simulation and computation. And beyond, quantum control is also essential to pave the way to quantum technologies. Here, important control techniques are reviewed and presented in a unified frame covering quantum computational gate synthesis and spectroscopic state transfer alike. We emphasize that it does not matter whether the quantum states of interest are pure or not. While pure states underly the design of quantum circuits, ensemble mixtures of quantum states can be exploited in a more recent class of algorithms: it is illustrated by characterizing the Jones polynomial in order to distinguish between different (classes of) knots. Further applications include Josephson elements, cavity grids, ion traps and nitrogen vacancy centres in scenarios of closed as well as open quantum systems.

Control aspects of quantum computing using pure and mixed states

PubMed Central

Schulte-Herbrüggen, Thomas; Marx, Raimund; Fahmy, Amr; Kauffman, Louis; Lomonaco, Samuel; Khaneja, Navin; Glaser, Steffen J.

2012-01-01

Steering quantum dynamics such that the target states solve classically hard problems is paramount to quantum simulation and computation. And beyond, quantum control is also essential to pave the way to quantum technologies. Here, important control techniques are reviewed and presented in a unified frame covering quantum computational gate synthesis and spectroscopic state transfer alike. We emphasize that it does not matter whether the quantum states of interest are pure or not. While pure states underly the design of quantum circuits, ensemble mixtures of quantum states can be exploited in a more recent class of algorithms: it is illustrated by characterizing the Jones polynomial in order to distinguish between different (classes of) knots. Further applications include Josephson elements, cavity grids, ion traps and nitrogen vacancy centres in scenarios of closed as well as open quantum systems. PMID:22946034

Computer Fear and Anxiety in the United States Army

DTIC Science & Technology

1991-03-01

number) FIELD I GROUP SUBGROUP Computer Fear, Computer Anxiety, Computerphobia, Cyberphobia, Technostress , Computer Aversion, Corn puterphrenia 19...physiological and psychological disorders that impact not only on individuals, but on organizations as well. " Technostress " is a related term which is...computers, technostress , computer anxious, computer resistance, terminal phobia, fear of technology, computer distrust, and computer aversion. Whatever

Electronic structures and spectroscopic properties of CdI: MRCI+Q study including spin-orbit coupling

NASA Astrophysics Data System (ADS)

Li, Rui; Zhang, Hua; Liu, Xiaohua; Zhao, Shutao; Liu, Yadong; Yan, Bing

2018-01-01

Cadmium iodide (CdI), which is a candidate for laser material in chemical lasing, has attracted considerable scientific interest. While the complete picture for electronic structure of CdI is still unclear, particularly for the interactions of excited states. In this paper, high-level configuration interaction method is applied to compute the low-lying electronic states of the lowest two dissociation limits (Cd(1S) + I(2P) and Cd(3P) + I(2P)). To ensure the accuracy, the Davidson correction, core-valence electronic correlations and spin-orbit coupling effects are also taken into account. The potential energy curves of the 14 Λ-S states and 30 Ω states obtained from those Λ-S states are calculated. On the basis of the computed potential energy curves, the spectroscopic constants of bound and quasibound states are determined, most of which have not been reported in existing studies. The calculated values of spin-orbit coupling matrix elements demonstrate that the B2Σ+1/2 state imposes a strong perturbation on ν‧> 0 vibrational level of C2Π1/2, which can explain the weak spectral intensity of C2Π1/2-X2Σ+1/2 observed in previous experiment. The transition dipole moments as well as the lifetimes are evaluated to predict the transition properties of B2Σ+1/2, C2Π1/2 and 22Π3/2 states.

SYMBMAT: Symbolic computation of quantum transition matrix elements

NASA Astrophysics Data System (ADS)

Ciappina, M. F.; Kirchner, T.

2012-08-01

We have developed a set of Mathematica notebooks to compute symbolically quantum transition matrices relevant for atomic ionization processes. The utilization of a symbolic language allows us to obtain analytical expressions for the transition matrix elements required in charged-particle and laser induced ionization of atoms. Additionally, by using a few simple commands, it is possible to export these symbolic expressions to standard programming languages, such as Fortran or C, for the subsequent computation of differential cross sections or other observables. One of the main drawbacks in the calculation of transition matrices is the tedious algebraic work required when initial states other than the simple hydrogenic 1s state need to be considered. Using these notebooks the work is dramatically reduced and it is possible to generate exact expressions for a large set of bound states. We present explicit examples of atomic collisions (in First Born Approximation and Distorted Wave Theory) and laser-matter interactions (within the Dipole and Strong Field Approximations and different gauges) using both hydrogenic wavefunctions and Slater-Type Orbitals with arbitrary nlm quantum numbers as initial states. Catalogue identifier: AEMI_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEMI_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC license, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 71 628 No. of bytes in distributed program, including test data, etc.: 444 195 Distribution format: tar.gz Programming language: Mathematica Computer: Single machines using Linux or Windows (with cores with any clock speed, cache memory and bits in a word) Operating system: Any OS that supports Mathematica. The notebooks have been tested under Windows and Linux and with versions 6.x, 7.x and 8.x Classification: 2.6 Nature of problem: The notebooks generate analytical expressions for quantum transition matrix elements required in diverse atomic processes: ionization by ion, electron, or photon impact and ionization within the framework of strong field physics. In charged-particle collisions approaches based on perturbation theory enjoy widespread utilization. Accordingly, we have chosen the First Born Approximation and Distorted Wave theories as examples. In light-matter interactions, the main ingredient for many types of calculations is the dipole transition matrix in its different formulations, i.e. length, velocity, and acceleration gauges. In all these cases the transitions of interest occur between a bound state and a continuum state which can be described in different ways. With the notebooks developed in the present work it is possible to calculate transition matrix elements analytically for any set of quantum numbers nlm of initial hydrogenic states or Slater-Type Orbitals and for plane waves or Coulomb waves as final continuum states. Solution method: The notebooks employ symbolic computation to generate analytical expressions for transition matrix elements used in both collision and light-matter interaction physics. fba_hyd.nb - This notebook computes analytical expressions for the transition matrix of collision-induced ionization in the First Born Approximation (FBA). The transitions considered are from a bound hydrogenic state with arbitrary quantum numbers nlm to a continuum state represented by a plane wave (PW) or a Coulomb wave (CW). distorted_hyd.nb - This notebook computes analytical expressions for the transition matrix of collision-induced ionization in Distorted Wave (DW) theories. The transitions considered are from a (distorted) bound hydrogenic state with arbitrary quantum numbers nlm to a distorted-wave continuum state. The computations are based on scalar and vectorial integrals (see the text for details). dipoleLength_hyd.nb - This notebook computes analytical expressions for the dipole transition matrix in length gauge. The transitions considered are from a bound hydrogenic state with arbitrary quantum numbers nlm to a continuum state represented by a PW (the Strong Field Approximation (SFA)) or a CW (the Coulomb-Volkov Approximation (CVA)). dipoleVelocity_hyd.nb - This notebook computes analytical expressions for the dipole transition matrix in velocity gauge. The transitions considered are from a bound hydrogenic state with arbitrary quantum numbers nlm to a continuum state represented by a PW (the SFA) or a CW (the CVA). dipoleAcceleration_hyd.nb - This notebook computes analytical expressions for the dipole transition matrix in acceleration gauge. The transitions considered are from a bound hydrogenic state with arbitrary quantum numbers nlm to a continuum state represented by a PW (the SFA). For the case of the CVA we only include the transition from the 1s state to a continuum state represented by a CW. fba_STO.nb - This notebook computes analytical expressions for the transition matrix of collision-induced ionization in the FBA. The transitions considered are from a Slater-Type Orbital (STO) with arbitrary quantum numbers nlm to a continuum state represented by a PW or a CW. distorted_STO.nb - This notebook computes analytical expressions for the transition matrix of collision-induced ionization in DW theories. The transitions considered are from a (distorted) STO with arbitrary quantum numbers nlm to a distorted-wave continuum state. The computations are based on scalar and vectorial integrals (see the text for details). dipoleLength_STO.nb - This notebook computes analytical expressions for the dipole transition matrix in length gauge. The transitions considered are from an STO with arbitrary quantum numbers nlm to a continuum state represented by a PW (the SFA) or a CW (the CVA). dipoleVelocity_STO.nb - This notebook computes analytical expressions for the dipole transition matrix in velocity gauge. The transitions considered are from an STO with arbitrary quantum numbers nlm to a continuum state represented by a PW (the SFA) or a CW (the CVA). dipoleAcceleration_STO.nb - This notebook computes analytical expressions for the dipole transition matrix in acceleration gauge. The transitions considered are from an STO with arbitrary quantum numbers nlm to a continuum state represented by a PW (the SFA). The symbolic expressions obtained within each notebook can be exported to standard programming languages such as Fortran or C using the Format.m package (see the text and Ref. Sofroniou (1993) [16] for details). Running time: Computational times vary according to the transition matrix selected and quantum numbers nlm of the initial state used. The typical running time is several minutes, but it will take longer for large values of nlm.

Computer program MCAP-TOSS calculates steady-state fluid dynamics of coolant in parallel channels and temperature distribution in surrounding heat-generating solid

NASA Technical Reports Server (NTRS)

Lee, A. Y.

1967-01-01

Computer program calculates the steady state fluid distribution, temperature rise, and pressure drop of a coolant, the material temperature distribution of a heat generating solid, and the heat flux distributions at the fluid-solid interfaces. It performs the necessary iterations automatically within the computer, in one machine run.

High-Performance Computing: High-Speed Computer Networks in the United States, Europe, and Japan. Report to Congressional Requesters.

ERIC Educational Resources Information Center

General Accounting Office, Washington, DC. Information Management and Technology Div.

This report was prepared in response to a request from the Senate Committee on Commerce, Science, and Transportation, and from the House Committee on Science, Space, and Technology, for information on efforts to develop high-speed computer networks in the United States, Europe (limited to France, Germany, Italy, the Netherlands, and the United…

45 CFR 265.7 - How will we determine if the State is meeting the quarterly reporting requirements?

Code of Federal Regulations, 2012 CFR

2012-10-01

... computational errors and are internally consistent (e.g., items that should add to totals do so); (3) The State... from computational errors and are internally consistent (e.g., items that should add to totals do so... from computational errors and are internally consistent (e.g., items that should add to totals do so...

Tree volume and biomass equations for the Lake States.

Treesearch

Jerold T. Hahn

1984-01-01

Presents species specific equations and methods for computing tree height, cubic foot, and board foot volume, and biomass for the Lake States (Michigan, Minnesota, and Wisconsin). Height equations compute either total or merchantable height to a variable top d.o.b. from d.b.h., site index, and basal area. Volumes and biomass are computed from d.b.h. and height.

Contextuality and Wigner-function negativity in qubit quantum computation

NASA Astrophysics Data System (ADS)

Raussendorf, Robert; Browne, Dan E.; Delfosse, Nicolas; Okay, Cihan; Bermejo-Vega, Juan

2017-05-01

We describe schemes of quantum computation with magic states on qubits for which contextuality and negativity of the Wigner function are necessary resources possessed by the magic states. These schemes satisfy a constraint. Namely, the non-negativity of Wigner functions must be preserved under all available measurement operations. Furthermore, we identify stringent consistency conditions on such computational schemes, revealing the general structure by which negativity of Wigner functions, hardness of classical simulation of the computation, and contextuality are connected.

Evaluating Imaging and Computer-aided Detection and Diagnosis Devices at the FDA

PubMed Central

Gallas, Brandon D.; Chan, Heang-Ping; D’Orsi, Carl J.; Dodd, Lori E.; Giger, Maryellen L.; Gur, David; Krupinski, Elizabeth A.; Metz, Charles E.; Myers, Kyle J.; Obuchowski, Nancy A.; Sahiner, Berkman; Toledano, Alicia Y.; Zuley, Margarita L.

2017-01-01

This report summarizes the Joint FDA-MIPS Workshop on Methods for the Evaluation of Imaging and Computer-Assist Devices. The purpose of the workshop was to gather information on the current state of the science and facilitate consensus development on statistical methods and study designs for the evaluation of imaging devices to support US Food and Drug Administration submissions. Additionally, participants expected to identify gaps in knowledge and unmet needs that should be addressed in future research. This summary is intended to document the topics that were discussed at the meeting and disseminate the lessons that have been learned through past studies of imaging and computer-aided detection and diagnosis device performance. PMID:22306064

Computing correct truncated excited state wavefunctions

NASA Astrophysics Data System (ADS)

Bacalis, N. C.; Xiong, Z.; Zang, J.; Karaoulanis, D.

2016-12-01

We demonstrate that, if a wave function's truncated expansion is small, then the standard excited states computational method, of optimizing one "root" of a secular equation, may lead to an incorrect wave function - despite the correct energy according to the theorem of Hylleraas, Undheim and McDonald - whereas our proposed method [J. Comput. Meth. Sci. Eng. 8, 277 (2008)] (independent of orthogonality to lower lying approximants) leads to correct reliable small truncated wave functions. The demonstration is done in He excited states, using truncated series expansions in Hylleraas coordinates, as well as standard configuration-interaction truncated expansions.

Passivation of surface states of α-Fe2O3(0001) surface by deposition of Ga2O3 overlayers: A density functional theory study.

PubMed

Ulman, Kanchan; Nguyen, Manh-Thuong; Seriani, Nicola; Gebauer, Ralph

2016-03-07

There is a big debate in the community regarding the role of surface states of hematite in the photoelectrochemical water splitting. Experimental studies on non-catalytic overlayers passivating the hematite surface states claim a favorable reduction in the overpotential for the water splitting reaction. As a first step towards understanding the effect of these overlayers, we have studied the system Ga2O3 overlayers on hematite (0001) surfaces using first principles computations in the PBE+U framework. Our computations suggest that stoichiometric terminations of Ga2O3 overlayers are energetically more favored than the bare surface, at ambient oxygen chemical potentials. Energetics suggest that the overlayers prefer to grow via a layer-plus-island (Stranski-Krastanov) growth mode with a critical layer thickness of 1-2 layers. Thus, a complete wetting of the hematite surface by an overlayer of gallium oxide is thermodynamically favored. We establish that the effect of deposition of the Ga2O3 overlayers on the bare hematite surface is to passivate the surface states for the stoichiometric termination. For the oxygen terminated surface which is the most stable termination under photoelectrochemical conditions, the effect of deposition of the Ga2O3 overlayer is to passivate the hole-trapping surface state.

Are the effects of Unreal violent video games pronounced when playing with a virtual reality system?

PubMed

Arriaga, Patrícia; Esteves, Francisco; Carneiro, Paula; Monteiro, Maria Benedicta

2008-01-01

This study was conducted to analyze the short-term effects of violent electronic games, played with or without a virtual reality (VR) device, on the instigation of aggressive behavior. Physiological arousal (heart rate (HR)), priming of aggressive thoughts, and state hostility were also measured to test their possible mediation on the relationship between playing the violent game (VG) and aggression. The participants--148 undergraduate students--were randomly assigned to four treatment conditions: two groups played a violent computer game (Unreal Tournament), and the other two a non-violent game (Motocross Madness), half with a VR device and the remaining participants on the computer screen. In order to assess the game effects the following instruments were used: a BIOPAC System MP100 to measure HR, an Emotional Stroop task to analyze the priming of aggressive and fear thoughts, a self-report State Hostility Scale to measure hostility, and a competitive reaction-time task to assess aggressive behavior. The main results indicated that the violent computer game had effects on state hostility and aggression. Although no significant mediation effect could be detected, regression analyses showed an indirect effect of state hostility between playing a VG and aggression. Copyright 2008 Wiley-Liss, Inc.

Computing with a single qubit faster than the computation quantum speed limit

NASA Astrophysics Data System (ADS)

Sinitsyn, Nikolai A.

2018-02-01

The possibility to save and process information in fundamentally indistinguishable states is the quantum mechanical resource that is not encountered in classical computing. I demonstrate that, if energy constraints are imposed, this resource can be used to accelerate information-processing without relying on entanglement or any other type of quantum correlations. In fact, there are computational problems that can be solved much faster, in comparison to currently used classical schemes, by saving intermediate information in nonorthogonal states of just a single qubit. There are also error correction strategies that protect such computations.

Computational Power of Symmetry-Protected Topological Phases.

PubMed

Stephen, David T; Wang, Dong-Sheng; Prakash, Abhishodh; Wei, Tzu-Chieh; Raussendorf, Robert

2017-07-07

We consider ground states of quantum spin chains with symmetry-protected topological (SPT) order as resources for measurement-based quantum computation (MBQC). We show that, for a wide range of SPT phases, the computational power of ground states is uniform throughout each phase. This computational power, defined as the Lie group of executable gates in MBQC, is determined by the same algebraic information that labels the SPT phase itself. We prove that these Lie groups always contain a full set of single-qubit gates, thereby affirming the long-standing conjecture that general SPT phases can serve as computationally useful phases of matter.

Computational Power of Symmetry-Protected Topological Phases

NASA Astrophysics Data System (ADS)

Stephen, David T.; Wang, Dong-Sheng; Prakash, Abhishodh; Wei, Tzu-Chieh; Raussendorf, Robert

2017-07-01

We consider ground states of quantum spin chains with symmetry-protected topological (SPT) order as resources for measurement-based quantum computation (MBQC). We show that, for a wide range of SPT phases, the computational power of ground states is uniform throughout each phase. This computational power, defined as the Lie group of executable gates in MBQC, is determined by the same algebraic information that labels the SPT phase itself. We prove that these Lie groups always contain a full set of single-qubit gates, thereby affirming the long-standing conjecture that general SPT phases can serve as computationally useful phases of matter.

a Computational Tddft Study on Intramolecular Charge Transfer in Di-Tert and 2,4,6-TRICYANOANILINES.

NASA Astrophysics Data System (ADS)

Fujiwara, Takashige; Zgierski, Marek Z.

2014-06-01

We have carried out TDDFT computational studies on the low-lying excited states of di-tert-butylaminobenzonitrile and 2,4,6-tricyanoaniline compounds that exhibit unusual photophysical behaviors associated with the intramolecular charge transfer (ICT). For both 3- and 4-di-tert-butylamino)benzonitriles (m-DTBABN and p-DTBABN, respectively) show the ICT formation, and p-DTBABN appears to be the only meta-substituted aminobenzonitrile that exhibits the ICT formation. The TDDFT calculations indicate evidence that the ultrafast ICT formation in p-DTBABN and m-DTBABN is due to the sequential state switches: ππ*(La)→ πσ*→ ICT in the presence of conical intersections among the three closely-lying excited-states. On the other hand, 2,4,6-tricyanoaniline does not show clear evidence for the LE (locally excited) state → ICT state formation from steady-state fluorescence studies, despite the greater electron acceptor strength of tricycanobenzene as compared to monocyanobenzene, which is part of a 4-(dimethylamino)benzonitrile (p-DMABN) compound. However, it is predicted that 2,4,6-tricyano-N,N-dimethylaniline (TCDMA), but not 2,4,6-tricyanoaniline (TCA), possesses two ICT states, which show the ICT-characterized quinoidal structures and lie below the initially photo-excited S1(ππ*) state. The CC2 calculations further predict two conformers as labeled with quinoidal (ICT--Q) and anti-quinoidal (ICT--AQ) structures are rapidly interconnecting with each other. The lower energy ICT--Q structure tends to be populated from the unstable ICT--AQ structure, which is responsible for the observed time-resolved fluorescence as well as the excited-state absorption from the mixed S1(ππ*)/ICT state of TCDMA. In both cases for TCDMA and TCA, the πσ* state locates significantly higher in energy than the S1(ππ*) state (and the ICT state for TCA), thus precluding the πσ*→ ICT formation, which is believed to occur in a p-DMABN in polar environments.

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

PubMed

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

2018-03-13

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

CHAT: development and validation of a computer-delivered, self-report, substance use assessment for adolescents.

PubMed

Lord, Sarah E; Trudeau, Kimberlee J; Black, Ryan A; Lorin, Lucy; Cooney, Elizabeth; Villapiano, Albert; Butler, Stephen F

2011-01-01

The current study was conducted to construct and validate a computer-delivered, multimedia, substance use self-assessment for adolescents. Reliability and validity of six problem dimensions were evaluated in two studies, conducted from 2003 to 2008. Study 1 included 192 adolescents from five treatment settings throughout the United States (N = 142) and two high schools from Greater Boston, Massachusetts (N = 50). Study 2 included 356 adolescents (treatment: N = 260; school: N = 94). The final version of Comprehensive Health Assessment for Teens (CHAT) demonstrated relatively strong psychometric properties. The limitations and implications of this study are noted. This study was supported by an SBIR grant.

One-to-One Laptop Programs: Do Students in Identified Illinois High Schools Have an Advantage When State Assessments Are Computer-Based?

ERIC Educational Resources Information Center

Bleyer, Charles T.

2017-01-01

The purpose of this study was to determine if students in identified Illinois high schools who were a part of a one-to-one (1:1) laptop program achieved higher results on the computer-based Partnership for the Assessment of Readiness for College and Careers (PARCC) assessment than students in identified Illinois high schools that did not…

Unstructured mesh methods for CFD

NASA Technical Reports Server (NTRS)

Peraire, J.; Morgan, K.; Peiro, J.

1990-01-01

Mesh generation methods for Computational Fluid Dynamics (CFD) are outlined. Geometric modeling is discussed. An advancing front method is described. Flow past a two engine Falcon aeroplane is studied. An algorithm and associated data structure called the alternating digital tree, which efficiently solves the geometric searching problem is described. The computation of an initial approximation to the steady state solution of a given poblem is described. Mesh generation for transient flows is described.

Polar Motions Measurement Study.

DTIC Science & Technology

1984-09-01

tiltmeters and a single GG1389 RLG. The sensors and their electronics are fixed to a platform that is mounted on a computer-driven ULIRADEX precision...gyroscopes ; and accelerometers and/or tiltmeters . It is marginally feasible, using laser gyros equivalent to the Honeywell GG1389, either...using one CLIC- enhanced GG1389 ring laser gyro, two state-of-the-art tiltmeters , an Ultradex indexer, and a Hewlett-Packard micro-computer..--.~ ’k

Performance on Monitoring Basic Skills Progress--Computation Probes in First, Second, and Third Grade: Is It a Predictor of Pennsylvania System of School Assessment Mathematics Achievement in Third Grade?

ERIC Educational Resources Information Center

Campbell, Adelle C.

2017-01-01

This study examined the predictive relationship of a brief computation measure administered in the fall, winter, and spring of first, second, and third grade with the mathematic portion of a state-mandated academic achievement test administered in the spring of third grade. The relationship between mathematical achievement and resource…

Coarse-Grained Lattice Model Simulations of Sequence-Structure Fitness of a Ribosome-Inactivating Protein

DTIC Science & Technology

2007-11-05

limits of what is considered practical when applying all-atom molecular - dynamics simulation methods. Lattice models provide computationally robust...of expectation values from the density of states. All-atom molecular - dynamics simulations provide the most rigorous sampling method to generate con... molecular - dynamics simulations of protein folding,6–9 reported studies of computing a heat capacity or other calorimetric observables have been limited to

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

NASA Astrophysics Data System (ADS)

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

2018-04-01

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

Kinetic energy budget studies of areas of convection

NASA Technical Reports Server (NTRS)

Fuelberg, H. E.

1979-01-01

Synoptic-scale kinetic energy budgets are being computed for three cases when large areas of intense convection occurred over the Central United States. Major energy activity occurs in the storm areas.

A Virtual Mixture Approach to the Study of Multistate Equilibrium: Application to Constant pH Simulation in Explicit Water

PubMed Central

Wu, Xiongwu; Brooks, Bernard R.

2015-01-01

Chemical and thermodynamic equilibrium of multiple states is a fundamental phenomenon in biology systems and has been the focus of many experimental and computational studies. This work presents a simulation method to directly study the equilibrium of multiple states. This method constructs a virtual mixture of multiple states (VMMS) to sample the conformational space of all chemical states simultaneously. The VMMS system consists of multiple subsystems, one for each state. The subsystem contains a solute and a solvent environment. The solute molecules in all subsystems share the same conformation but have their own solvent environments. Transition between states is implicated by the change of their molar fractions. Simulation of a VMMS system allows efficient calculation of relative free energies of all states, which in turn determine their equilibrium molar fractions. For systems with a large number of state transition sites, an implicit site approximation is introduced to minimize the cost of simulation. A direct application of the VMMS method is for constant pH simulation to study protonation equilibrium. Applying the VMMS method to a heptapeptide of 3 ionizable residues, we calculated the pKas of those residues both with all explicit states and with implicit sites and obtained consistent results. For mouse epidermal growth factor of 9 ionizable groups, our VMMS simulations with implicit sites produced pKas of all 9 ionizable groups and the results agree qualitatively with NMR measurement. This example demonstrates the VMMS method can be applied to systems of a large number of ionizable groups and the computational cost scales linearly with the number of ionizable groups. For one of the most challenging systems in constant pH calculation, SNase Δ+PHS/V66K, our VMMS simulation shows that it is the state-dependent water penetration that causes the large deviation in lysine66’s pKa. PMID:26506245

A Virtual Mixture Approach to the Study of Multistate Equilibrium: Application to Constant pH Simulation in Explicit Water.

PubMed

Wu, Xiongwu; Brooks, Bernard R

2015-10-01

Chemical and thermodynamic equilibrium of multiple states is a fundamental phenomenon in biology systems and has been the focus of many experimental and computational studies. This work presents a simulation method to directly study the equilibrium of multiple states. This method constructs a virtual mixture of multiple states (VMMS) to sample the conformational space of all chemical states simultaneously. The VMMS system consists of multiple subsystems, one for each state. The subsystem contains a solute and a solvent environment. The solute molecules in all subsystems share the same conformation but have their own solvent environments. Transition between states is implicated by the change of their molar fractions. Simulation of a VMMS system allows efficient calculation of relative free energies of all states, which in turn determine their equilibrium molar fractions. For systems with a large number of state transition sites, an implicit site approximation is introduced to minimize the cost of simulation. A direct application of the VMMS method is for constant pH simulation to study protonation equilibrium. Applying the VMMS method to a heptapeptide of 3 ionizable residues, we calculated the pKas of those residues both with all explicit states and with implicit sites and obtained consistent results. For mouse epidermal growth factor of 9 ionizable groups, our VMMS simulations with implicit sites produced pKas of all 9 ionizable groups and the results agree qualitatively with NMR measurement. This example demonstrates the VMMS method can be applied to systems of a large number of ionizable groups and the computational cost scales linearly with the number of ionizable groups. For one of the most challenging systems in constant pH calculation, SNase Δ+PHS/V66K, our VMMS simulation shows that it is the state-dependent water penetration that causes the large deviation in lysine66's pKa.

Bravyi-Kitaev Superfast simulation of electronic structure on a quantum computer.

PubMed

Setia, Kanav; Whitfield, James D

2018-04-28

Present quantum computers often work with distinguishable qubits as their computational units. In order to simulate indistinguishable fermionic particles, it is first required to map the fermionic state to the state of the qubits. The Bravyi-Kitaev Superfast (BKSF) algorithm can be used to accomplish this mapping. The BKSF mapping has connections to quantum error correction and opens the door to new ways of understanding fermionic simulation in a topological context. Here, we present the first detailed exposition of the BKSF algorithm for molecular simulation. We provide the BKSF transformed qubit operators and report on our implementation of the BKSF fermion-to-qubits transform in OpenFermion. In this initial study of a hydrogen molecule we have compared BKSF, Jordan-Wigner, and Bravyi-Kitaev transforms under the Trotter approximation. The gate count to implement BKSF is lower than Jordan-Wigner but higher than Bravyi-Kitaev. We considered different orderings of the exponentiated terms and found lower Trotter errors than the previously reported for Jordan-Wigner and Bravyi-Kitaev algorithms. These results open the door to the further study of the BKSF algorithm for quantum simulation.

Computational Cellular Dynamics Based on the Chemical Master Equation: A Challenge for Understanding Complexity

PubMed Central

Liang, Jie; Qian, Hong

2010-01-01

Modern molecular biology has always been a great source of inspiration for computational science. Half a century ago, the challenge from understanding macromolecular dynamics has led the way for computations to be part of the tool set to study molecular biology. Twenty-five years ago, the demand from genome science has inspired an entire generation of computer scientists with an interest in discrete mathematics to join the field that is now called bioinformatics. In this paper, we shall lay out a new mathematical theory for dynamics of biochemical reaction systems in a small volume (i.e., mesoscopic) in terms of a stochastic, discrete-state continuous-time formulation, called the chemical master equation (CME). Similar to the wavefunction in quantum mechanics, the dynamically changing probability landscape associated with the state space provides a fundamental characterization of the biochemical reaction system. The stochastic trajectories of the dynamics are best known through the simulations using the Gillespie algorithm. In contrast to the Metropolis algorithm, this Monte Carlo sampling technique does not follow a process with detailed balance. We shall show several examples how CMEs are used to model cellular biochemical systems. We shall also illustrate the computational challenges involved: multiscale phenomena, the interplay between stochasticity and nonlinearity, and how macroscopic determinism arises from mesoscopic dynamics. We point out recent advances in computing solutions to the CME, including exact solution of the steady state landscape and stochastic differential equations that offer alternatives to the Gilespie algorithm. We argue that the CME is an ideal system from which one can learn to understand “complex behavior” and complexity theory, and from which important biological insight can be gained. PMID:24999297