WorldWideScience

Sample records for functional theory computational

  1. Computational Methods and Function Theory

    CERN Document Server

    Saff, Edward; Salinas, Luis; Varga, Richard

    1990-01-01

    The volume is devoted to the interaction of modern scientific computation and classical function theory. Many problems in pure and more applied function theory can be tackled using modern computing facilities: numerically as well as in the sense of computer algebra. On the other hand, computer algorithms are often based on complex function theory, and dedicated research on their theoretical foundations can lead to great enhancements in performance. The contributions - original research articles, a survey and a collection of problems - cover a broad range of such problems.

  2. Computing dispersion interactions in density functional theory

    Science.gov (United States)

    Cooper, V. R.; Kong, L.; Langreth, D. C.

    2010-02-01

    In this article techniques for including dispersion interactions within density functional theory are examined. In particular comparisons are made between four popular methods: dispersion corrected DFT, pseudopotential correction schemes, symmetry adapted perturbation theory, and a non-local density functional - the so called Rutgers-Chalmers van der Waals density functional (vdW-DF). The S22 benchmark data set is used to evaluate the relative accuracy of these methods and factors such as scalability and transferability are also discussed. We demonstrate that vdW-DF presents an excellent compromise between computational speed and accuracy and lends most easily to full scale application in solid materials. This claim is supported through a brief discussion of a recent large scale application to H2 in a prototype metal organic framework material (MOF), Zn2BDC2TED. The vdW-DF shows overwhelming promise for first-principles studies of physisorbed molecules in porous extended systems; thereby having broad applicability for studies as diverse as molecular adsorption and storage, battery technology, catalysis and gas separations.

  3. Symbolic Computation, Number Theory, Special Functions, Physics and Combinatorics

    CERN Document Server

    Ismail, Mourad

    2001-01-01

    These are the proceedings of the conference "Symbolic Computation, Number Theory, Special Functions, Physics and Combinatorics" held at the Department of Mathematics, University of Florida, Gainesville, from November 11 to 13, 1999. The main emphasis of the conference was Com­ puter Algebra (i. e. symbolic computation) and how it related to the fields of Number Theory, Special Functions, Physics and Combinatorics. A subject that is common to all of these fields is q-series. We brought together those who do symbolic computation with q-series and those who need q-series in­ cluding workers in Physics and Combinatorics. The goal of the conference was to inform mathematicians and physicists who use q-series of the latest developments in the field of q-series and especially how symbolic computa­ tion has aided these developments. Over 60 people were invited to participate in the conference. We ended up having 45 participants at the conference, including six one hour plenary speakers and 28 half hour speakers. T...

  4. Introduction to Classical Density Functional Theory by a Computational Experiment

    Science.gov (United States)

    Jeanmairet, Guillaume; Levy, Nicolas; Levesque, Maximilien; Borgis, Daniel

    2014-01-01

    We propose an in silico experiment to introduce the classical density functional theory (cDFT). Density functional theories, whether quantum or classical, rely on abstract concepts that are nonintuitive; however, they are at the heart of powerful tools and active fields of research in both physics and chemistry. They led to the 1998 Nobel Prize in…

  5. Introduction to Classical Density Functional Theory by Computational Experiment

    CERN Document Server

    Jeanmairet, Guillaume; Levesque, Maximilien; Borgis, Daniel

    2014-01-01

    We present here an introductory practical course to classical density functional theory (cDFT). Density functional theories, whether quantum or classical, rely largely on nonintuitive abstract concepts and applied mathematics. They are nevertheless a powerful tool and an active field of research in physics and chemistry that led to the 1998 Nobel prize in chemistry. We here illustrate the DFT in its most mathematically simple and yet physically relevant form: the classical density functional theory of an ideal fluid in an external field, as applied to the prediction of the structure of liquid neon at the molecular scale. This introductory course is built around the production of a cDFT code written by students using the Mathematica language. In this way, they are brought to deal with (i) the cDFT theory itself, (ii) some basic concepts around the statistical mechanics of simple fluids, (iii) the underlying mathematical and numerical problem of functional minimization, and (iv) a functional programming languag...

  6. Quantum computing without wavefunctions: time-dependent density functional theory for universal quantum computation.

    Science.gov (United States)

    Tempel, David G; Aspuru-Guzik, Alán

    2012-01-01

    We prove that the theorems of TDDFT can be extended to a class of qubit Hamiltonians that are universal for quantum computation. The theorems of TDDFT applied to universal Hamiltonians imply that single-qubit expectation values can be used as the basic variables in quantum computation and information theory, rather than wavefunctions. From a practical standpoint this opens the possibility of approximating observables of interest in quantum computations directly in terms of single-qubit quantities (i.e. as density functionals). Additionally, we also demonstrate that TDDFT provides an exact prescription for simulating universal Hamiltonians with other universal Hamiltonians that have different, and possibly easier-to-realize two-qubit interactions. This establishes the foundations of TDDFT for quantum computation and opens the possibility of developing density functionals for use in quantum algorithms.

  7. A General Theory of Computational Scalability Based on Rational Functions

    CERN Document Server

    Gunther, Neil J

    2008-01-01

    The universal scalability law (USL) of computational capacity is a rational function C_p = P(p)/Q(p) with P(p) a linear polynomial and Q(p) a second-degree polynomial in the number of physical processors p, that has long been used for statistical modeling and prediction of computer system performance. We prove that C_p is equivalent to the synchronous throughput bound for a machine-repairman with state-dependent service rate. Simpler rational functions, such as Amdahl's law and Gustafson speedup, are corollaries of this queue-theoretic bound. C_p is both necessary and sufficient for modeling all practical characteristics of computational scalability.

  8. Monte Carlo computation of the spectral density function in the interacting scalar field theory

    Science.gov (United States)

    Abbasi, Navid; Davody, Ali

    2015-12-01

    We study the ϕ4 field theory in d = 4. Using bold diagrammatic Monte Carlo method, we solve the Schwinger-Dyson equations and find the spectral density function of the theory beyond the weak coupling regime. We then compare our result with the one obtained from the perturbation theory. At the end, we utilize our Monte Carlo result to find the vertex function as the basis for the computation of the physical scattering amplitudes.

  9. Monte Carlo Computation of Spectral Density Function in Real-Time Scalar Field Theory

    CERN Document Server

    Abbasi, Navid

    2014-01-01

    Non-perturbative study of "real-time" field theories is difficult due to the sign problem. We use Bold Schwinger-Dyson (SD) equations to study the real-time $\\phi^4$ theory in $d=4$ beyond the perturbative regime. Combining SD equations in a particular way, we derive a non-linear integral equation for the two-point function. Then we introduce a new method by which one can analytically perform the momentum part of loop integrals in this equation. The price we must pay for such simplification is to numerically solve a non-linear integral equation for the spectral density function. Using Bold diagrammatic Monte Carlo method we find non-perturbative spectral function of theory and compare it with the one obtained from perturbation theory. At the end we utilize our Monte Carlo result to find the full vertex function as the basis for the computation of real-time scattering amplitudes.

  10. Computationally efficient double hybrid density functional theory using dual basis methods

    CERN Document Server

    Byrd, Jason N

    2015-01-01

    We examine the application of the recently developed dual basis methods of Head-Gordon and co-workers to double hybrid density functional computations. Using the B2-PLYP, B2GP-PLYP, DSD-BLYP and DSD-PBEP86 density functionals, we assess the performance of dual basis methods for the calculation of conformational energy changes in C$_4$-C$_7$ alkanes and for the S22 set of noncovalent interaction energies. The dual basis methods, combined with resolution-of-the-identity second-order M{\\o}ller-Plesset theory, are shown to give results in excellent agreement with conventional methods at a much reduced computational cost.

  11. Recent progress in orbital-free density functional theory (recent advances in computational chemistry)

    CERN Document Server

    Wesolowski, Tomasz A

    2013-01-01

    This is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory completed by the most recent developments concerning the exact properties, approximations, and interpretations of the relevant quantities in density functional theory. The book is a compilation of contributions stemming from a series of workshops which had been taking place since 2002. It not only chronicles many of the latest developments but also summarises some of the more significant ones. The chapters are mainly reviews of sub-domains but also include original research. Readership: Graduate students, academics and researchers in computational chemistry. Atomic & molecular physicists, theoretical physicists, theoretical chemists, physical chemists and chemical physicists.

  12. Computer algebra in quantum field theory integration, summation and special functions

    CERN Document Server

    Schneider, Carsten

    2013-01-01

    The book focuses on advanced computer algebra methods and special functions that have striking applications in the context of quantum field theory. It presents the state of the art and new methods for (infinite) multiple sums, multiple integrals, in particular Feynman integrals, difference and differential equations in the format of survey articles. The presented techniques emerge from interdisciplinary fields: mathematics, computer science and theoretical physics; the articles are written by mathematicians and physicists with the goal that both groups can learn from the other field, including

  13. Effective electron displacements: A tool for time-dependent density functional theory computational spectroscopy

    Science.gov (United States)

    Guido, Ciro A.; Cortona, Pietro; Adamo, Carlo

    2014-03-01

    We extend our previous definition of the metric Δr for electronic excitations in the framework of the time-dependent density functional theory [C. A. Guido, P. Cortona, B. Mennucci, and C. Adamo, J. Chem. Theory Comput. 9, 3118 (2013)], by including a measure of the difference of electronic position variances in passing from occupied to virtual orbitals. This new definition, called Γ, permits applications in those situations where the Δr-index is not helpful: transitions in centrosymmetric systems and Rydberg excitations. The Γ-metric is then extended by using the Natural Transition Orbitals, thus providing an intuitive picture of how locally the electron density changes during the electronic transitions. Furthermore, the Γ values give insight about the functional performances in reproducing different type of transitions, and allow one to define a "confidence radius" for GGA and hybrid functionals.

  14. Polymorphs of 4-isopropylbenzylidine thiophene-2-carbohydrazide: Crystal growth and density functional theory computations

    Science.gov (United States)

    Rajavel, A.; Aditya Prasad, A.; Jeyakumar, T.

    2017-02-01

    The structural features of conformational isomerism in 4-isopropylbenzylidine thiophene-2-carbohydrazide (ITC) polymorphs have been investigated to conquer distinguishable strong Nsbnd H⋯O and weak Csbnd H⋯S hydrogen bond interactions. The single crystals were grown at constant temperature and have characterized by density functional theory computations using B3LYP method by 3-21G basis set. The conformational isomers of ITC were compared and spectroscopically characterized by FT-IR and Raman spectroscopy. The bulk phases were studied by the powder X-ray diffraction patterns. External morphology of ITC was discussed using scanning electron microscopic and transmission electron microscopic studies. Comparisons between various types of intermolecular interactions in the two polymorphic forms have been quantified via Fingerprint and Hirshfeld surface analysis. DFT computations were used to illustrate molecular electrostatic potential, HOMO-LUMO, mulliken atomic charges and electron density of states.

  15. Computing with functionals—computability theory or computer science?

    OpenAIRE

    Normann, Dag

    2006-01-01

    We review some of the history of the computability theory of functionals of higher types, and we will demonstrate how contributions from logic and theoretical computer science have shaped this still active subject.

  16. Characterizing Molecular Structure by Combining Experimental Measurements with Density Functional Theory Computations

    Science.gov (United States)

    Lopez-Encarnacion, Juan M.

    2016-06-01

    In this talk, the power and synergy of combining experimental measurements with density functional theory computations as a single tool to unambiguously characterize the molecular structure of complex atomic systems is shown. Here, we bring three beautiful cases where the interaction between the experiment and theory is in very good agreement for both finite and extended systems: 1) Characterizing Metal Coordination Environments in Porous Organic Polymers: A Joint Density Functional Theory and Experimental Infrared Spectroscopy Study 2) Characterization of Rhenium Compounds Obtained by Electrochemical Synthesis After Aging Process and 3) Infrared Study of H(D)2 + Co4+ Chemical Reaction: Characterizing Molecular Structures. J.M. López-Encarnación, K.K. Tanabe, M.J.A. Johnson, J. Jellinek, Chemistry-A European Journal 19 (41), 13646-13651 A. Vargas-Uscategui, E. Mosquera, J.M. López-Encarnación, B. Chornik, R. S. Katiyar, L. Cifuentes, Journal of Solid State Chemistry 220, 17-21

  17. Computational invariant theory

    CERN Document Server

    Derksen, Harm

    2015-01-01

    This book is about the computational aspects of invariant theory. Of central interest is the question how the invariant ring of a given group action can be calculated. Algorithms for this purpose form the main pillars around which the book is built. There are two introductory chapters, one on Gröbner basis methods and one on the basic concepts of invariant theory, which prepare the ground for the algorithms. Then algorithms for computing invariants of finite and reductive groups are discussed. Particular emphasis lies on interrelations between structural properties of invariant rings and computational methods. Finally, the book contains a chapter on applications of invariant theory, covering fields as disparate as graph theory, coding theory, dynamical systems, and computer vision. The book is intended for postgraduate students as well as researchers in geometry, computer algebra, and, of course, invariant theory. The text is enriched with numerous explicit examples which illustrate the theory and should be ...

  18. Theory of computation

    CERN Document Server

    Tourlakis, George

    2012-01-01

    Learn the skills and acquire the intuition to assess the theoretical limitations of computer programming Offering an accessible approach to the topic, Theory of Computation focuses on the metatheory of computing and the theoretical boundaries between what various computational models can do and not do—from the most general model, the URM (Unbounded Register Machines), to the finite automaton. A wealth of programming-like examples and easy-to-follow explanations build the general theory gradually, which guides readers through the modeling and mathematical analysis of computational pheno

  19. Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project

    DEFF Research Database (Denmark)

    Hummelshøj, Jens Strabo; Landis, David; Voss, Johannes

    2009-01-01

    We present a computational screening study of ternary metal borohydrides for reversible hydrogen storage based on density functional theory. We investigate the stability and decomposition of alloys containing 1 alkali metal atom, Li, Na, or K (M1); and 1 alkali, alkaline earth or 3d/4d transition...

  20. An evolutionary computational theory of prefrontal executive function in decision-making.

    Science.gov (United States)

    Koechlin, Etienne

    2014-11-05

    The prefrontal cortex subserves executive control and decision-making, that is, the coordination and selection of thoughts and actions in the service of adaptive behaviour. We present here a computational theory describing the evolution of the prefrontal cortex from rodents to humans as gradually adding new inferential Bayesian capabilities for dealing with a computationally intractable decision problem: exploring and learning new behavioural strategies versus exploiting and adjusting previously learned ones through reinforcement learning (RL). We provide a principled account identifying three inferential steps optimizing this arbitration through the emergence of (i) factual reactive inferences in paralimbic prefrontal regions in rodents; (ii) factual proactive inferences in lateral prefrontal regions in primates and (iii) counterfactual reactive and proactive inferences in human frontopolar regions. The theory clarifies the integration of model-free and model-based RL through the notion of strategy creation. The theory also shows that counterfactual inferences in humans yield to the notion of hypothesis testing, a critical reasoning ability for approximating optimal adaptive processes and presumably endowing humans with a qualitative evolutionary advantage in adaptive behaviour.

  1. Predicatively computable functions on sets

    CERN Document Server

    Arai, Toshiyasu

    2012-01-01

    Inspired from a joint work by A. Beckmann, S. Buss and S. Friedman, we propose a class of set-theoretic functions, predicatively computable functions. Each function in this class is polynomial time computable when we restrict to finite binary strings. Moreover a fragment of set theory is given in which \\Sigma_1-definable functions are exactly the functions in the class.

  2. Theories of computational complexity

    CERN Document Server

    Calude, C

    1988-01-01

    This volume presents four machine-independent theories of computational complexity, which have been chosen for their intrinsic importance and practical relevance. The book includes a wealth of results - classical, recent, and others which have not been published before.In developing the mathematics underlying the size, dynamic and structural complexity measures, various connections with mathematical logic, constructive topology, probability and programming theories are established. The facts are presented in detail. Extensive examples are provided, to help clarify notions and constructions. The lists of exercises and problems include routine exercises, interesting results, as well as some open problems.

  3. Computability theory an introduction to recursion theory

    CERN Document Server

    Enderton, Herbert B

    2010-01-01

    Computability Theory:  An Introduction to Recursion Theory,  provides a concise, comprehensive, and authoritative introduction to contemporary computability theory, techniques, and results. The basic concepts and techniques of computability theory are placed in their historical, philosophical and logical context. This presentation is characterized by an unusual breadth of coverage and the inclusion of advanced topics not to be found elsewhere in the literature at this level.  The text includes both the standard material for a first course in computability and more advanced looks at degree str

  4. Neural computation and the computational theory of cognition.

    Science.gov (United States)

    Piccinini, Gualtiero; Bahar, Sonya

    2013-04-01

    We begin by distinguishing computationalism from a number of other theses that are sometimes conflated with it. We also distinguish between several important kinds of computation: computation in a generic sense, digital computation, and analog computation. Then, we defend a weak version of computationalism-neural processes are computations in the generic sense. After that, we reject on empirical grounds the common assimilation of neural computation to either analog or digital computation, concluding that neural computation is sui generis. Analog computation requires continuous signals; digital computation requires strings of digits. But current neuroscientific evidence indicates that typical neural signals, such as spike trains, are graded like continuous signals but are constituted by discrete functional elements (spikes); thus, typical neural signals are neither continuous signals nor strings of digits. It follows that neural computation is sui generis. Finally, we highlight three important consequences of a proper understanding of neural computation for the theory of cognition. First, understanding neural computation requires a specially designed mathematical theory (or theories) rather than the mathematical theories of analog or digital computation. Second, several popular views about neural computation turn out to be incorrect. Third, computational theories of cognition that rely on non-neural notions of computation ought to be replaced or reinterpreted in terms of neural computation.

  5. The van Hove distribution function for brownian hard spheres: dynamical test particle theory and computer simulations for bulk dynamics.

    Science.gov (United States)

    Hopkins, Paul; Fortini, Andrea; Archer, Andrew J; Schmidt, Matthias

    2010-12-14

    We describe a test particle approach based on dynamical density functional theory (DDFT) for studying the correlated time evolution of the particles that constitute a fluid. Our theory provides a means of calculating the van Hove distribution function by treating its self and distinct parts as the two components of a binary fluid mixture, with the "self " component having only one particle, the "distinct" component consisting of all the other particles, and using DDFT to calculate the time evolution of the density profiles for the two components. We apply this approach to a bulk fluid of Brownian hard spheres and compare to results for the van Hove function and the intermediate scattering function from Brownian dynamics computer simulations. We find good agreement at low and intermediate densities using the very simple Ramakrishnan-Yussouff [Phys. Rev. B 19, 2775 (1979)] approximation for the excess free energy functional. Since the DDFT is based on the equilibrium Helmholtz free energy functional, we can probe a free energy landscape that underlies the dynamics. Within the mean-field approximation we find that as the particle density increases, this landscape develops a minimum, while an exact treatment of a model confined situation shows that for an ergodic fluid this landscape should be monotonic. We discuss possible implications for slow, glassy, and arrested dynamics at high densities.

  6. Computation of the Isotropic Hyperfine Coupling Constant: Efficiency and Insights from a New Approach Based on Wave Function Theory.

    Science.gov (United States)

    Giner, Emmanuel; Tenti, Lorenzo; Angeli, Celestino; Ferré, Nicolas

    2017-02-14

    The present paper reports an original computational strategy for the computation of the isotropic hyperfine coupling constants (hcc). The algorithm proposed here is based on an approach recently introduced by some of the authors, namely, the first-order breathing orbital self-consistent field (FOBO-SCF). The approach is an almost parameter-free wave function method capable to accurately treat the spin delocalization together with the spin polarization effects while staying in a restricted formalism and avoiding spin contamination. The efficiency of the method is tested on a series of small radicals, among which four nitroxide radicals and the comparison with high-level ab initio methods show very encouraging results. On the basis of these results, the method is then applied to compute the hcc of a challenging system, namely, the DEPMPO-OOH radical in various conformations. The reference values obtained on such a large system allows us to validate a cheap computational method based on density functional theory (DFT). Another interesting feature of the model applied here is that it allows for the rationalization of the results according to a relatively simple scheme based on a two-step mechanism. More precisely, the results are analyzed in terms of two separated contributions: first the spin delocalization and then the spin polarization.

  7. Time-dependent density-functional theory in massively parallel computer architectures: the octopus project

    Science.gov (United States)

    Andrade, Xavier; Alberdi-Rodriguez, Joseba; Strubbe, David A.; Oliveira, Micael J. T.; Nogueira, Fernando; Castro, Alberto; Muguerza, Javier; Arruabarrena, Agustin; Louie, Steven G.; Aspuru-Guzik, Alán; Rubio, Angel; Marques, Miguel A. L.

    2012-06-01

    Octopus is a general-purpose density-functional theory (DFT) code, with a particular emphasis on the time-dependent version of DFT (TDDFT). In this paper we present the ongoing efforts to achieve the parallelization of octopus. We focus on the real-time variant of TDDFT, where the time-dependent Kohn-Sham equations are directly propagated in time. This approach has great potential for execution in massively parallel systems such as modern supercomputers with thousands of processors and graphics processing units (GPUs). For harvesting the potential of conventional supercomputers, the main strategy is a multi-level parallelization scheme that combines the inherent scalability of real-time TDDFT with a real-space grid domain-partitioning approach. A scalable Poisson solver is critical for the efficiency of this scheme. For GPUs, we show how using blocks of Kohn-Sham states provides the required level of data parallelism and that this strategy is also applicable for code optimization on standard processors. Our results show that real-time TDDFT, as implemented in octopus, can be the method of choice for studying the excited states of large molecular systems in modern parallel architectures.

  8. A computational investigation of boron-doped chromium and chromium clusters by density functional theory

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    The geometries,stabilities and electronic properties of Crn and CrnB(n=2-9) clusters have been systematically investigated by density functional theory.The results suggest that the lowest energy structures for CrnB clusters can be obtained by substituting one Cr atom in Crn+1 clusters with B atom.The geometries of CrnB clusters are similar to that of Crn+1 clusters except for local structural distortion.The second-order difference and fragmentation energy show Cr4,Cr6,Cr8,Cr3B,Cr5B and Cr8B cluster are the most stable among these studied clusters.The impurity B increases the stabilities of chromium cluster.When B is doped on the Crn clusters,cluster geometry does dominate positive role in enhancing their stability.The doped B atom does not change the coupling way of the Cr site in Crn clusters,but breaks the symmetry and the Cr atoms are no longer equivalent.The doped B atom increases the total magnetic moments of Crn in most cases.

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

    Science.gov (United States)

    Goings, Joshua J; Li, Xiaosong

    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 entire 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.

  10. Harmonic function theory

    CERN Document Server

    Axler, Sheldon; Ramey, Wade

    2013-01-01

    This is a book about harmonic functions in Euclidean space. Readers with a background in real and complex analysis at the beginning graduate level will feel comfortable with the material presented here. The authors have taken unusual care to motivate concepts and simplify proofs. Topics include: basic properties of harmonic functions, Poisson integrals, the Kelvin transform, spherical harmonics, harmonic Hardy spaces, harmonic Bergman spaces, the decomposition theorem, Laurent expansions, isolated singularities, and the Dirichlet problem. The new edition contains a completely rewritten chapter on spherical harmonics, a new section on extensions of Bocher's Theorem, new exercises and proofs, as well as revisions throughout to improve the text. A unique software package-designed by the authors and available by e-mail - supplements the text for readers who wish to explore harmonic function theory on a computer.

  11. Reflexive structures an introduction to computability theory

    CERN Document Server

    Sanchis, Luis E

    1988-01-01

    Reflexive Structures: An Introduction to Computability Theory is concerned with the foundations of the theory of recursive functions. The approach taken presents the fundamental structures in a fairly general setting, but avoiding the introduction of abstract axiomatic domains. Natural numbers and numerical functions are considered exclusively, which results in a concrete theory conceptually organized around Church's thesis. The book develops the important structures in recursive function theory: closure properties, reflexivity, enumeration, and hyperenumeration. Of particular interest is the treatment of recursion, which is considered from two different points of view: via the minimal fixed point theory of continuous transformations, and via the well known stack algorithm. Reflexive Structures is intended as an introduction to the general theory of computability. It can be used as a text or reference in senior undergraduate and first year graduate level classes in computer science or mathematics.

  12. Renormalization group improved computation of correlation functions in theories with nontrivial phase diagram

    DEFF Research Database (Denmark)

    Codello, Alessandro; Tonero, Alberto

    2016-01-01

    the momentum modes that contribute to it according to their renormalization group (RG) relevance, i.e. we weight each mode according to the value of the running couplings at that scale. In this way, we are able to encode in a loop computation the information regarding the RG trajectory along which we...

  13. Partition density functional theory

    Science.gov (United States)

    Nafziger, Jonathan

    Partition density functional theory (PDFT) is a method for dividing a molecular electronic structure calculation into fragment calculations. The molecular density and energy corresponding to Kohn Sham density-functional theory (KS-DFT) may be exactly recovered from these fragments. Each fragment acts as an isolated system except for the influence of a global one-body 'partition' potential which deforms the fragment densities. In this work, the developments of PDFT are put into the context of other fragment-based density functional methods. We developed three numerical implementations of PDFT: One within the NWChem computational chemistry package using basis sets, and the other two developed from scratch using real-space grids. It is shown that all three of these programs can exactly reproduce a KS-DFT calculation via fragment calculations. The first of our in-house codes handles non-interacting electrons in arbitrary one-dimensional potentials with any number of fragments. This code is used to explore how the exact partition potential changes for different partitionings of the same system and also to study features which determine which systems yield non-integer PDFT occupations and which systems are locked into integer PDFT occupations. The second in-house code, CADMium, performs real-space calculations of diatomic molecules. Features of the exact partition potential are studied for a variety of cases and an analytical formula determining singularities in the partition potential is derived. We introduce an approximation for the non-additive kinetic energy and show how this quantity can be computed exactly. Finally a PDFT functional is developed to address the issues of static correlation and delocalization errors in approximations within DFT. The functional is applied to the dissociation of H2 + and H2.

  14. Studying the Chemistry of Cationized Triacylglycerols Using Electrospray Ionization Mass Spectrometry and Density Functional Theory Computations

    Science.gov (United States)

    Grossert, J. Stuart; Herrera, Lisandra Cubero; Ramaley, Louis; Melanson, Jeremy E.

    2014-08-01

    Analysis of triacylglycerols (TAGs), found as complex mixtures in living organisms, is typically accomplished using liquid chromatography, often coupled to mass spectrometry. TAGs, weak bases not protonated using electrospray ionization, are usually ionized by adduct formation with a cation, including those present in the solvent (e.g., Na+). There are relatively few reports on the binding of TAGs with cations or on the mechanisms by which cationized TAGs fragment. This work examines binding efficiencies, determined by mass spectrometry and computations, for the complexation of TAGs to a range of cations (Na+, Li+, K+, Ag+, NH4 +). While most cations bind to oxygen, Ag+ binding to unsaturation in the acid side chains is significant. The importance of dimer formation, [2TAG + M]+ was demonstrated using several different types of mass spectrometers. From breakdown curves, it became apparent that two or three acid side chains must be attached to glycerol for strong cationization. Possible mechanisms for fragmentation of lithiated TAGs were modeled by computations on tripropionylglycerol. Viable pathways were found for losses of neutral acids and lithium salts of acids from different positions on the glycerol moiety. Novel lactone structures were proposed for the loss of a neutral acid from one position of the glycerol moiety. These were studied further using triple-stage mass spectrometry (MS3). These lactones can account for all the major product ions in the MS3 spectra in both this work and the literature, which should allow for new insights into the challenging analytical methods needed for naturally occurring TAGs.

  15. Progress in Computational Complexity Theory

    Institute of Scientific and Technical Information of China (English)

    Jin-Yi Cai; Hong Zhu

    2005-01-01

    We briefly survey a number of important recent achievements in Theoretical Computer Science (TCS), especially Computational Complexity Theory. We will discuss the PCP Theorem, its implications to inapproximability on combinatorial optimization problems; space bounded computations, especially deterministic logspace algorithm for undirected graph connectivity problem; deterministic polynomial-time primality test; lattice complexity, worst-case to average-case reductions;pseudorandomness and extractor constructions; and Valiant's new theory of holographic algorithms and reductions.

  16. Theory and Computation

    Data.gov (United States)

    Federal Laboratory Consortium — Flexible computational infrastructure, software tools and theoretical consultation are provided to support modeling and understanding of the structure and properties...

  17. Theory of computational complexity

    CERN Document Server

    Du, Ding-Zhu

    2011-01-01

    DING-ZHU DU, PhD, is a professor in the Department of Computer Science at the University of Minnesota. KER-I KO, PhD, is a professor in the Department of Computer Science at the State University of New York at Stony Brook.

  18. Advances in computational complexity theory

    CERN Document Server

    Cai, Jin-Yi

    1993-01-01

    This collection of recent papers on computational complexity theory grew out of activities during a special year at DIMACS. With contributions by some of the leading experts in the field, this book is of lasting value in this fast-moving field, providing expositions not found elsewhere. Although aimed primarily at researchers in complexity theory and graduate students in mathematics or computer science, the book is accessible to anyone with an undergraduate education in mathematics or computer science. By touching on some of the major topics in complexity theory, this book sheds light on this burgeoning area of research.

  19. Unveiling Adsorption Mechanisms of Organic Pollutants onto Carbon Nanomaterials by Density Functional Theory Computations and Linear Free Energy Relationship Modeling.

    Science.gov (United States)

    Wang, Ya; Chen, Jingwen; Wei, Xiaoxuan; Hernandez Maldonado, Arturo J; Chen, Zhongfang

    2017-10-02

    Predicting adsorption of organic pollutants onto carbon nanomaterials (CNMs) and understanding the adsorption mechanisms are of great importance to assess the environmental behavior and ecological risks of organic pollutants and CNMs. By means of density functional theory (DFT) computations, we investigated the adsorption of 38 organic molecules (aliphatic hydrocarbons, benzene and its derivatives, and polycyclic aromatic hydrocarbons) onto pristine graphene in both gaseous and aqueous phases. Polyparameter linear free energy relationships (pp-LFERs) were developed, which can be employed to predict adsorption energies of aliphatic and aromatic hydrocarbons on graphene. Based on the pp-LFERs, contributions of different interactions to the overall adsorption were estimated. As suggested by the pp-LFERs, the gaseous adsorption energies are mainly governed by dispersion and electrostatic interactions, while the aqueous adsorption energies are mainly determined by dispersion and hydrophobic interactions. It was also revealed that curvature of single-walled carbon nanotubes (SWNTs) exhibits more significant effects than the electronic properties (metallic or semiconducting) on gaseous adsorption energies, and graphene has stronger adsorption abilities than SWNTs. The developed models may pave a promising way for predicting adsorption of environmental chemicals onto CNMs with in silico techniques.

  20. Quantal density functional theory

    CERN Document Server

    Sahni, Viraht

    2016-01-01

    This book deals with quantal density functional theory (QDFT) which is a time-dependent local effective potential theory of the electronic structure of matter. The treated time-independent QDFT constitutes a special case. In the 2nd edition, the theory is extended to include the presence of external magnetostatic fields. The theory is a description of matter based on the ‘quantal Newtonian’ first and second laws which is in terms of “classical” fields that pervade all space, and their quantal sources. The fields, which are explicitly defined, are separately representative of electron correlations due to the Pauli exclusion principle, Coulomb repulsion, correlation-kinetic, correlation-current-density, and correlation-magnetic effects. The book further describes Schrödinger theory from the new physical perspective of fields and quantal sources. It also describes traditional Hohenberg-Kohn-Sham DFT, and explains via QDFT the physics underlying the various energy functionals and functional derivatives o...

  1. L-Asparagine crystals with wide gap semiconductor features: optical absorption measurements and density functional theory computations.

    Science.gov (United States)

    Zanatta, G; Gottfried, C; Silva, A M; Caetano, E W S; Sales, F A M; Freire, V N

    2014-03-28

    Results of optical absorption measurements are presented together with calculated structural, electronic, and optical properties for the anhydrous monoclinic L-asparagine crystal. Density functional theory (DFT) within the generalized gradient approximation (GGA) including dispersion effects (TS, Grimme) was employed to perform the calculations. The optical absorption measurements revealed that the anhydrous monoclinic L-asparagine crystal is a wide band gap material with 4.95 eV main gap energy. DFT-GGA+TS simulations, on the other hand, produced structural parameters in very good agreement with X-ray data. The lattice parameter differences Δa, Δb, Δc between theory and experiment were as small as 0.020, 0.051, and 0.022 Å, respectively. The calculated band gap energy is smaller than the experimental data by about 15%, with a 4.23 eV indirect band gap corresponding to Z → Γ and Z → β transitions. Three other indirect band gaps of 4.30 eV, 4.32 eV, and 4.36 eV are assigned to α3 → Γ, α1 → Γ, and α2 → Γ transitions, respectively. Δ-sol computations, on the other hand, predict a main band gap of 5.00 eV, just 50 meV above the experimental value. Electronic wavefunctions mainly originating from O 2p-carboxyl, C 2p-side chain, and C 2p-carboxyl orbitals contribute most significantly to the highest valence and lowest conduction energy bands, respectively. By varying the lattice parameters from their converged equilibrium values, we show that the unit cell is less stiff along the b direction than for the a and c directions. Effective mass calculations suggest that hole transport behavior is more anisotropic than electron transport, but the mass values allow for some charge mobility except along a direction perpendicular to the molecular layers of L-asparagine which form the crystal, so anhydrous monoclinic L-asparagine crystals could behave as wide gap semiconductors. Finally, the calculations point to a high degree of optical

  2. L-asparagine crystals with wide gap semiconductor features: Optical absorption measurements and density functional theory computations

    Energy Technology Data Exchange (ETDEWEB)

    Zanatta, G.; Gottfried, C. [Departamento de Bioquímica, Universidade Federal do Rio Grande do Sul, 90035-003 Porto Alegre-RS (Brazil); Silva, A. M. [Universidade Estadual do Piauí, 64260-000 Piripiri-Pi (Brazil); Caetano, E. W. S., E-mail: ewcaetano@gmail.com [Instituto de Educação, Ciência e Tecnologia do Ceará, 60040-531 Fortaleza-CE (Brazil); Sales, F. A. M.; Freire, V. N. [Departamento de Física, Universidade Federal do Ceará, Caixa Postal 6030, 60455-760 Fortaleza-CE (Brazil)

    2014-03-28

    Results of optical absorption measurements are presented together with calculated structural, electronic, and optical properties for the anhydrous monoclinic L-asparagine crystal. Density functional theory (DFT) within the generalized gradient approximation (GGA) including dispersion effects (TS, Grimme) was employed to perform the calculations. The optical absorption measurements revealed that the anhydrous monoclinic L-asparagine crystal is a wide band gap material with 4.95 eV main gap energy. DFT-GGA+TS simulations, on the other hand, produced structural parameters in very good agreement with X-ray data. The lattice parameter differences Δa, Δb, Δc between theory and experiment were as small as 0.020, 0.051, and 0.022 Å, respectively. The calculated band gap energy is smaller than the experimental data by about 15%, with a 4.23 eV indirect band gap corresponding to Z → Γ and Z → β transitions. Three other indirect band gaps of 4.30 eV, 4.32 eV, and 4.36 eV are assigned to α3 → Γ, α1 → Γ, and α2 → Γ transitions, respectively. Δ-sol computations, on the other hand, predict a main band gap of 5.00 eV, just 50 meV above the experimental value. Electronic wavefunctions mainly originating from O 2p–carboxyl, C 2p–side chain, and C 2p–carboxyl orbitals contribute most significantly to the highest valence and lowest conduction energy bands, respectively. By varying the lattice parameters from their converged equilibrium values, we show that the unit cell is less stiff along the b direction than for the a and c directions. Effective mass calculations suggest that hole transport behavior is more anisotropic than electron transport, but the mass values allow for some charge mobility except along a direction perpendicular to the molecular layers of L-asparagine which form the crystal, so anhydrous monoclinic L-asparagine crystals could behave as wide gap semiconductors. Finally, the calculations point to a high degree of optical

  3. Theory of functions

    CERN Document Server

    Knopp, Konrad

    1996-01-01

    This is a one-volume edition of Parts I and II of the classic five-volume set The Theory of Functions prepared by renowned mathematician Konrad Knopp. Concise, easy to follow, yet complete and rigorous, the work includes full demonstrations and detailed proofs.Part I stresses the general foundation of the theory of functions, providing the student with background for further books on a more advanced level.Part II places major emphasis on special functions and characteristic, important types of functions, selected from single-valued and multiple-valued classes.

  4. Complex function theory

    CERN Document Server

    Sarason, Donald

    2007-01-01

    Complex Function Theory is a concise and rigorous introduction to the theory of functions of a complex variable. Written in a classical style, it is in the spirit of the books by Ahlfors and by Saks and Zygmund. Being designed for a one-semester course, it is much shorter than many of the standard texts. Sarason covers the basic material through Cauchy's theorem and applications, plus the Riemann mapping theorem. It is suitable for either an introductory graduate course or an undergraduate course for students with adequate preparation. The first edition was published with the title Notes on Co

  5. Functional Programming in Computer Science

    Energy Technology Data Exchange (ETDEWEB)

    Anderson, Loren James [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Davis, Marion Kei [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-01-19

    We explore functional programming through a 16-week internship at Los Alamos National Laboratory. Functional programming is a branch of computer science that has exploded in popularity over the past decade due to its high-level syntax, ease of parallelization, and abundant applications. First, we summarize functional programming by listing the advantages of functional programming languages over the usual imperative languages, and we introduce the concept of parsing. Second, we discuss the importance of lambda calculus in the theory of functional programming. Lambda calculus was invented by Alonzo Church in the 1930s to formalize the concept of effective computability, and every functional language is essentially some implementation of lambda calculus. Finally, we display the lasting products of the internship: additions to a compiler and runtime system for the pure functional language STG, including both a set of tests that indicate the validity of updates to the compiler and a compiler pass that checks for illegal instances of duplicate names.

  6. Structures and energies of Cu clusters on Fe and Fe3C surfaces from density functional theory computation.

    Science.gov (United States)

    Tian, Xinxin; Wang, Tao; Yang, Yong; Li, Yong-Wang; Wang, Jianguo; Jiao, Haijun

    2014-12-28

    Spin-polarized density functional theory computations have been carried out to study the stable adsorption configurations of Cun (n = 1-7, 13) on Fe and Fe3C surfaces for understanding the initial stages of copper promotion in catalysis. At low coverage, two-dimensional aggregation is more preferred over dispersion and three-dimensional aggregation on the Fe(110) and Fe(100) surfaces as well as the metallic Fe3C(010) surfaces, while dispersion is more favorable over aggregation on the Fe(111) surface. On the Fe3C(001) and Fe3C(100) surfaces with exposed iron and carbon atoms, the adsorbed Cu atoms prefer dispersion at low coverage, while aggregation along the iron regions at high coverage. On the iron surfaces, the adsorption energies of Cun (n = 2-7) are highest on Fe(111), medium on Fe(100) and lowest on Fe(110). On the Fe3C surfaces, the adsorption energies of Cun (n = 1-3) are highest on Fe3C(100), medium on Fe3C(010) and lowest on Fe3C(001), while, for n = 4-7 and 13, Fe3C(010) has stronger adsorption than Fe3C(100). On the basis of their differences in electronegativity, the adsorbed Cu atoms can oxidize the metallic Fe(110), Fe(100) and Fe3C(010) surfaces and become negatively charged. On the Fe3C(001) and Fe3C(100) surfaces with exposed iron and carbon atoms, the adsorbed Cu atoms interacting with surface carbon atoms are oxidized and positively charged. Unlike the most stable Fe(110) and Fe3C(001) surfaces, where the Fe(110) surface has stronger Cu affinity than the Fe3C(001) surface, which is in agreement with the experimental finding, the less and least stable Fe3C(010) and Fe3C(100) surfaces have stronger Cu affinities than the Fe(110) and Fe(100) surfaces. Since less stable facets are not preferably formed thermodynamically, it is crucial to prepare such surfaces to explore Cu adsorption and promotion, and this provides challenges to surface sciences.

  7. Computational Aspects of Cooperative Game Theory

    CERN Document Server

    Chalkiadakis, Georgios; Wooldridge, Michael

    2011-01-01

    Cooperative game theory is a branch of (micro-)economics that studies the behavior of self-interested agents in strategic settings where binding agreements among agents are possible. Our aim in this book is to present a survey of work on the computational aspects of cooperative game theory. We begin by formally defining transferable utility games in characteristic function form, and introducing key solution concepts such as the core and the Shapley value. We then discuss two major issues that arise when considering such games from a computational perspective: identifying compact representation

  8. Filtration theory using computer simulations

    Energy Technology Data Exchange (ETDEWEB)

    Bergman, W.; Corey, I. [Lawrence Livermore National Lab., CA (United States)

    1997-08-01

    We have used commercially available fluid dynamics codes based on Navier-Stokes theory and the Langevin particle equation of motion to compute the particle capture efficiency and pressure drop through selected two- and three-dimensional fiber arrays. The approach we used was to first compute the air velocity vector field throughout a defined region containing the fiber matrix. The particle capture in the fiber matrix is then computed by superimposing the Langevin particle equation of motion over the flow velocity field. Using the Langevin equation combines the particle Brownian motion, inertia and interception mechanisms in a single equation. In contrast, most previous investigations treat the different capture mechanisms separately. We have computed the particle capture efficiency and the pressure drop through one, 2-D and two, 3-D fiber matrix elements. 5 refs., 11 figs.

  9. Cloud computing theory and practice

    CERN Document Server

    Marinescu, Dan C

    2013-01-01

    Cloud Computing: Theory and Practice provides students and IT professionals with an in-depth analysis of the cloud from the ground up. Beginning with a discussion of parallel computing and architectures and distributed systems, the book turns to contemporary cloud infrastructures, how they are being deployed at leading companies such as Amazon, Google and Apple, and how they can be applied in fields such as healthcare, banking and science. The volume also examines how to successfully deploy a cloud application across the enterprise using virtualization, resource management and the ri

  10. Theory of cortical function.

    Science.gov (United States)

    Heeger, David J

    2017-02-21

    Most models of sensory processing in the brain have a feedforward architecture in which each stage comprises simple linear filtering operations and nonlinearities. Models of this form have been used to explain a wide range of neurophysiological and psychophysical data, and many recent successes in artificial intelligence (with deep convolutional neural nets) are based on this architecture. However, neocortex is not a feedforward architecture. This paper proposes a first step toward an alternative computational framework in which neural activity in each brain area depends on a combination of feedforward drive (bottom-up from the previous processing stage), feedback drive (top-down context from the next stage), and prior drive (expectation). The relative contributions of feedforward drive, feedback drive, and prior drive are controlled by a handful of state parameters, which I hypothesize correspond to neuromodulators and oscillatory activity. In some states, neural responses are dominated by the feedforward drive and the theory is identical to a conventional feedforward model, thereby preserving all of the desirable features of those models. In other states, the theory is a generative model that constructs a sensory representation from an abstract representation, like memory recall. In still other states, the theory combines prior expectation with sensory input, explores different possible perceptual interpretations of ambiguous sensory inputs, and predicts forward in time. The theory, therefore, offers an empirically testable framework for understanding how the cortex accomplishes inference, exploration, and prediction.

  11. Game Theory with Costly Computation

    CERN Document Server

    Halpern, Joseph Y

    2008-01-01

    We develop a general game-theoretic framework for reasoning about strategic agents performing possibly costly computation. In this framework, many traditional game-theoretic results (such as the existence of a Nash equilibrium) no longer hold. Nevertheless, we can use the framework to provide psychologically appealing explanations to observed behavior in well-studied games (such as finitely repeated prisoner's dilemma and rock-paper-scissors). Furthermore, we provide natural conditions on games sufficient to guarantee that equilibria exist. As an application of this framework, we consider a notion of game-theoretic implementation of mediators in computational games. We show that a special case of this notion is equivalent to a variant of the traditional cryptographic definition of protocol security; this result shows that, when taking computation into account, the two approaches used for dealing with "deviating" players in two different communities -- Nash equilibrium in game theory and zero-knowledge "simula...

  12. Spheroidal Wave Functions in Electromagnetic Theory

    Science.gov (United States)

    Li, Le-Wei; Kang, Xiao-Kang; Leong, Mook-Seng

    2001-11-01

    The flagship monograph addressing the spheroidal wave function and its pertinence to computational electromagnetics Spheroidal Wave Functions in Electromagnetic Theory presents in detail the theory of spheroidal wave functions, its applications to the analysis of electromagnetic fields in various spheroidal structures, and provides comprehensive programming codes for those computations. The topics covered in this monograph include: Spheroidal coordinates and wave functions Dyadic Green's functions in spheroidal systems EM scattering by a conducting spheroid EM scattering by a coated dielectric spheroid Spheroid antennas SAR distributions in a spheroidal head model The programming codes and their applications are provided online and are written in Mathematica 3.0 or 4.0. Readers can also develop their own codes according to the theory or routine described in the book to find subsequent solutions of complicated structures. Spheroidal Wave Functions in Electromagnetic Theory is a fundamental reference for scientists, engineers, and graduate students practicing modern computational electromagnetics or applied physics.

  13. Computing with Harmonic Functions

    OpenAIRE

    Axler, Sheldon

    2015-01-01

    This document is the manual for a free Mathematica package for computing with harmonic functions. This package allows the user to make calculations that would take a prohibitive amount of time if done without a computer. For example, the Poisson integral of any polynomial can be computed exactly. This software can find exact solutions to Dirichlet, Neumann, and biDirichlet problems in R^n with polynomial data on balls, ellipsoids, and annular regions. It can also find bases for spaces of sphe...

  14. Comments on some theories of fuzzy computation

    Science.gov (United States)

    Gerla, Giangiacomo

    2016-05-01

    In classical computability theory, there are several (equivalent) definitions of computable function, decidable subset and semi-decidable subset. This paper is devoted to the discussion of some proposals for extending these definitions to the framework of fuzzy set theory. The paper mainly focuses on the notions of fuzzy Turing machine and fuzzy computability by limit processes. The basic idea of this paper is that the presence of real numbers in the interval [0,1] forces us to refer to endless approximation processes (as in recursive analysis) and not to processes terminating after a finite number of steps and giving the exact output (as in recursive arithmetic). In accordance with such a point of view, an extension of the famous Church thesis is proposed.

  15. Assessing computationally efficient isomerization dynamics: Delta-SCF density-functional theory study of azobenzene molecular switching

    CERN Document Server

    Maurer, Reinhard J; 10.1063/1.3664305

    2012-01-01

    We present a detailed comparison of the S0, S1 (n -> \\pi*) and S2 (\\pi -> \\pi*) potential energy surfaces (PESs) of the prototypical molecular switch azobenzene as obtained by Delta-self-consistent-field (Delta-SCF) Density-Functional Theory (DFT), time-dependent DFT (TD-DFT) and approximate Coupled Cluster Singles and Doubles (RI-CC2). All three methods unanimously agree in terms of the PES topologies, which are furthermore fully consistent with existing experimental data concerning the photo-isomerization mechanism. In particular, sum-method corrected Delta-SCF and TD-DFT yield very similar results for S1 and S2, when based on the same ground-state exchange-correlation (xc) functional. While these techniques yield the correct PES topology already on the level of semi-local xc functionals, reliable absolute excitation energies as compared to RI-CC2 or experiment require an xc treatment on the level of long-range corrected hybrids. Nevertheless, particularly the robustness of Delta-SCF with respect to state c...

  16. Real-space density functional theory on graphical processing units: computational approach and comparison to Gaussian basis set methods

    CERN Document Server

    Andrade, Xavier

    2013-01-01

    We discuss the application of graphical processing units (GPUs) to accelerate real-space density functional theory (DFT) calculations. To make our implementation efficient, we have developed a scheme to expose the data parallelism available in the DFT approach; this is applied to the different procedures required for a real-space DFT calculation. We present results for current-generation GPUs from AMD and Nvidia, which show that our scheme, implemented in the free code OCTOPUS, can reach a sustained performance of up to 90 GFlops for a single GPU, representing an important speed-up when compared to the CPU version of the code. Moreover, for some systems our implementation can outperform a GPU Gaussian basis set code, showing that the real-space approach is a competitive alternative for DFT simulations on GPUs.

  17. Real-Space Density Functional Theory on Graphical Processing Units: Computational Approach and Comparison to Gaussian Basis Set Methods.

    Science.gov (United States)

    Andrade, Xavier; Aspuru-Guzik, Alán

    2013-10-01

    We discuss the application of graphical processing units (GPUs) to accelerate real-space density functional theory (DFT) calculations. To make our implementation efficient, we have developed a scheme to expose the data parallelism available in the DFT approach; this is applied to the different procedures required for a real-space DFT calculation. We present results for current-generation GPUs from AMD and Nvidia, which show that our scheme, implemented in the free code Octopus, can reach a sustained performance of up to 90 GFlops for a single GPU, representing a significant speed-up when compared to the CPU version of the code. Moreover, for some systems, our implementation can outperform a GPU Gaussian basis set code, showing that the real-space approach is a competitive alternative for DFT simulations on GPUs.

  18. Density-functional theory computer simulations of CZTS0.25Se0.75 alloy phase diagrams

    Science.gov (United States)

    Chagarov, E.; Sardashti, K.; Haight, R.; Mitzi, D. B.; Kummel, A. C.

    2016-08-01

    Density-functional theory simulations of CZTS, CZTSe, and CZTS0.25Se0.75 photovoltaic compounds have been performed to investigate the stability of the CZTS0.25Se0.75 alloy vs. decomposition into CZTS, CZTSe, and other secondary compounds. The Gibbs energy for vibrational contributions was estimated by calculating phonon spectra and thermodynamic properties at finite temperatures. It was demonstrated that the CZTS0.25Se0.75 alloy is stabilized not by enthalpy of formation but primarily by the mixing contributions to the Gibbs energy. The Gibbs energy gains/losses for several decomposition reactions were calculated as a function of temperature with/without intermixing and vibration contributions to the Gibbs energy. A set of phase diagrams was built in the multidimensional space of chemical potentials at 300 K and 900 K temperatures to demonstrate alloy stability and boundary compounds at various chemical conditions. It demonstrated for CZTS0.25Se0.75 that the chemical potentials for stability differ between typical processing temperature (˜900 K) and operating temperature (300 K). This implies that as cooling progresses, the flux/concentration of S should be increased in MBE growth to maintain the CZTS0.25Se0.75 in a thermodynamically stable state to minimize phase decomposition.

  19. Computation of phonon spectra from density-functional perturbation theory in the projector augmented-wave approach

    Science.gov (United States)

    Torrent, Marc; Jollet, Francois; Audouze, Christophe; Gonze, Xavier

    2009-03-01

    The density-functional perturbation theory expressions have been derived within the projector augmented-wave formalism (PAW) and compared to those found in the ultrasoft pseudopotential framework [1]. They have been recently implemented in the abinit package [2] in the case of perturbations of the atomic-displacement type. We summarize the key points of this implementation: The variational and non-variational forms of the 2nd-order total energy changes are detailed. The resolution of the variational principle by a generalized Sternheimer equation is explained (the 1st-order wave-function change is found with a band-by-band conjugate gradient algorithm). We focus on some difficulties: metallic electronic occupations, response to incommensurate perturbations of periodic systems Results on pure compounds are presented; a comparison with results from pseudopotentials approach is performed in order to highlight the effect of the PAW methodology and its accuracy. [1] Audouze, Jollet, Torrent and Gonze. Phys. Rev. B 73, 235101 (2006); 78, 035105 (2008) [2] http://www.abinit.org.

  20. Ab initio quasi-particle approximation bandgaps of silicon nanowires calculated at density functional theory/local density approximation computational effort

    Energy Technology Data Exchange (ETDEWEB)

    Ribeiro, M., E-mail: ribeiro.jr@oorbit.com.br [Office of Operational Research for Business Intelligence and Technology, Principal Office, Buffalo, Wyoming 82834 (United States)

    2015-06-21

    Ab initio calculations of hydrogen-passivated Si nanowires were performed using density functional theory within LDA-1/2, to account for the excited states properties. A range of diameters was calculated to draw conclusions about the ability of the method to correctly describe the main trends of bandgap, quantum confinement, and self-energy corrections versus the diameter of the nanowire. Bandgaps are predicted with excellent accuracy if compared with other theoretical results like GW, and with the experiment as well, but with a low computational cost.

  1. Cryptography and computational number theory

    CERN Document Server

    Shparlinski, Igor; Wang, Huaxiong; Xing, Chaoping; Workshop on Cryptography and Computational Number Theory, CCNT'99

    2001-01-01

    This volume contains the refereed proceedings of the Workshop on Cryptography and Computational Number Theory, CCNT'99, which has been held in Singapore during the week of November 22-26, 1999. The workshop was organized by the Centre for Systems Security of the Na­ tional University of Singapore. We gratefully acknowledge the financial support from the Singapore National Science and Technology Board under the grant num­ ber RP960668/M. The idea for this workshop grew out of the recognition of the recent, rapid development in various areas of cryptography and computational number the­ ory. The event followed the concept of the research programs at such well-known research institutions as the Newton Institute (UK), Oberwolfach and Dagstuhl (Germany), and Luminy (France). Accordingly, there were only invited lectures at the workshop with plenty of time for informal discussions. It was hoped and successfully achieved that the meeting would encourage and stimulate further research in information and computer s...

  2. A Systematic Approach for Computing Zero-Point Energy, Quantum Partition Function, and Tunneling Effect Based on Kleinert's Variational Perturbation Theory.

    Science.gov (United States)

    Wong, Kin-Yiu; Gao, Jiali

    2008-09-09

    In this paper, we describe an automated integration-free path-integral (AIF-PI) method, based on Kleinert's variational perturbation (KP) theory, to treat internuclear quantum-statistical effects in molecular systems. We have developed an analytical method to obtain the centroid potential as a function of the variational parameter in the KP theory, which avoids numerical difficulties in path-integral Monte Carlo or molecular dynamics simulations, especially at the limit of zero-temperature. Consequently, the variational calculations using the KP theory can be efficiently carried out beyond the first order, i.e., the Giachetti-Tognetti-Feynman-Kleinert variational approach, for realistic chemical applications. By making use of the approximation of independent instantaneous normal modes (INM), the AIF-PI method can readily be applied to many-body systems. Previously, we have shown that in the INM approximation, the AIF-PI method is accurate for computing the quantum partition function of a water molecule (3 degrees of freedom) and the quantum correction factor for the collinear H(3) reaction rate (2 degrees of freedom). In this work, the accuracy and properties of the KP theory are further investigated by using the first three order perturbations on an asymmetric double-well potential, the bond vibrations of H(2), HF, and HCl represented by the Morse potential, and a proton-transfer barrier modeled by the Eckart potential. The zero-point energy, quantum partition function, and tunneling factor for these systems have been determined and are found to be in excellent agreement with the exact quantum results. Using our new analytical results at the zero-temperature limit, we show that the minimum value of the computed centroid potential in the KP theory is in excellent agreement with the ground state energy (zero-point energy) and the position of the centroid potential minimum is the expectation value of particle position in wave mechanics. The fast convergent property

  3. Combined Computational Approach Based on Density Functional Theory and Artificial Neural Networks for Predicting The Solubility Parameters of Fullerenes.

    Science.gov (United States)

    Perea, J Darío; Langner, Stefan; Salvador, Michael; Kontos, Janos; Jarvas, Gabor; Winkler, Florian; Machui, Florian; Görling, Andreas; Dallos, Andras; Ameri, Tayebeh; Brabec, Christoph J

    2016-05-19

    The solubility of organic semiconductors in environmentally benign solvents is an important prerequisite for the widespread adoption of organic electronic appliances. Solubility can be determined by considering the cohesive forces in a liquid via Hansen solubility parameters (HSP). We report a numerical approach to determine the HSP of fullerenes using a mathematical tool based on artificial neural networks (ANN). ANN transforms the molecular surface charge density distribution (σ-profile) as determined by density functional theory (DFT) calculations within the framework of a continuum solvation model into solubility parameters. We validate our model with experimentally determined HSP of the fullerenes C60, PC61BM, bisPC61BM, ICMA, ICBA, and PC71BM and through comparison with previously reported molecular dynamics calculations. Most excitingly, the ANN is able to correctly predict the dispersive contributions to the solubility parameters of the fullerenes although no explicit information on the van der Waals forces is present in the σ-profile. The presented theoretical DFT calculation in combination with the ANN mathematical tool can be easily extended to other π-conjugated, electronic material classes and offers a fast and reliable toolbox for future pathways that may include the design of green ink formulations for solution-processed optoelectronic devices.

  4. A Density Functional Theory Based Protocol to Compute the Redox Potential of Transition Metal Complex with the Correction of Pseudo-Counterion: General Theory and Applications.

    Science.gov (United States)

    Matsui, Toru; Kitagawa, Yasutaka; Shigeta, Yasuteru; Okumura, Mitsutaka

    2013-07-09

    We propose an accurate scheme to evaluate the redox potential of a wide variety of transition metal complexes by adding a charge-dependent correction term for a counterion around the charged complexes, which is based on Generalized Born theory, to the solvation energy. The mean absolute error (MAE) toward experimental redox potentials of charged complexes is considerably reduced from 0.81 V (maximum error 1.22 V) to 0.22 V (maximum error 0.50 V). We found a remarkable exchange-correlation functional dependence on the results rather than the basis set ones. The combination of Wachters+f (for metal) and 6-31++G(d,p) (for other atoms) with the B3LYP functional gives the least MAE 0.15 V for the test complexes. This scheme is applicable to other solvents, and heavier transition metal complexes such as M1(CO)5(pycn) (M1 = Cr, Mo, W), M2(mnt)2 (M2 = Ni, Pd, Pt), and M3(bpy)3 (M3 = Fe, Ru, Os) with the same quality.

  5. Theories and Algorithms of Computational Vision

    Institute of Scientific and Technical Information of China (English)

    Ma Songde; Tan Tieniu; Hu Zhanyi; Jiang Tianzi; Lu Hanqing

    2005-01-01

    @@ Inspired by the recent progresses in the related fields such as cognitive psychology, neural physiology and neural anatomy, the project aims to put forward new computational theories and algorithms which could overcome the main shortcomings in the Marr's computational theory, a dominant paradigm for the last 20 years in computer vision field.

  6. Scale-Space Theory in Computer Vision

    OpenAIRE

    1994-01-01

    A basic problem when deriving information from measured data, such as images, originates from the fact that objects in the world, and hence image structures, exist as meaningful entities only over certain ranges of scale. "Scale-Space Theory in Computer Vision" describes a formal theory for representing the notion of scale in image data, and shows how this theory applies to essential problems in computer vision such as computation of image features and cues to surface shape. The subjects rang...

  7. Computational Study of Chemical Reactivity Using Information-Theoretic Quantities from Density Functional Reactivity Theory for Electrophilic Aromatic Substitution Reactions.

    Science.gov (United States)

    Wu, Wenjie; Wu, Zemin; Rong, Chunying; Lu, Tian; Huang, Ying; Liu, Shubin

    2015-07-23

    The electrophilic aromatic substitution for nitration, halogenation, sulfonation, and acylation is a vastly important category of chemical transformation. Its reactivity and regioselectivity is predominantly determined by nucleophilicity of carbon atoms on the aromatic ring, which in return is immensely influenced by the group that is attached to the aromatic ring a priori. In this work, taking advantage of recent developments in quantifying nucleophilicity (electrophilicity) with descriptors from the information-theoretic approach in density functional reactivity theory, we examine the reactivity properties of this reaction system from three perspectives. These include scaling patterns of information-theoretic quantities such as Shannon entropy, Fisher information, Ghosh-Berkowitz-Parr entropy and information gain at both molecular and atomic levels, quantitative predictions of the barrier height with both Hirshfeld charge and information gain, and energetic decomposition analyses of the barrier height for the reactions. To that end, we focused in this work on the identity reaction of the monosubstituted-benzene molecule reacting with hydrogen fluoride using boron trifluoride as the catalyst in the gas phase. We also considered 19 substituting groups, 9 of which are ortho/para directing and the other 9 meta directing, besides the case of R = -H. Similar scaling patterns for these information-theoretic quantities found for stable species elsewhere were disclosed for these reactions systems. We also unveiled novel scaling patterns for information gain at the atomic level. The barrier height of the reactions can reliably be predicted by using both the Hirshfeld charge and information gain at the regioselective carbon atom. The energy decomposition analysis ensued yields an unambiguous picture about the origin of the barrier height, where we showed that it is the electrostatic interaction that plays the dominant role, while the roles played by exchange-correlation and

  8. Density functional theory: Foundations reviewed

    Energy Technology Data Exchange (ETDEWEB)

    Kryachko, Eugene S., E-mail: eugene.kryachko@ulg.ac.be [Bogolyubov Institute for Theoretical Physics, Kiev, 03680 (Ukraine); Ludeña, Eduardo V., E-mail: popluabe@yahoo.es [Centro de Química, Instituto Venezolano de Investigaciones Científicas, IVIC, Apartado 21827, Caracas 1020-A (Venezuela, Bolivarian Republic of); Prometheus Program, Senescyt (Ecuador); Grupo Ecuatoriano para el Estudio Experimental y Teórico de Nanosistemas, GETNano, USFQ, N104-E, Quito (Ecuador); Escuela Politécnica Superior del Litoral, ESPOL, Guayaquil (Ecuador)

    2014-11-10

    Guided by the above motto (quotation), we review a broad range of issues lying at the foundations of Density Functional Theory, DFT, a theory which is currently omnipresent in our everyday computational study of atoms and molecules, solids and nano-materials, and which lies at the heart of modern many-body computational technologies. The key goal is to demonstrate that there are definitely the ways to improve DFT. We start by considering DFT in the larger context provided by reduced density matrix theory (RDMT) and natural orbital functional theory (NOFT), and examine the implications that N-representability conditions on the second-order reduced density matrix (2-RDM) have not only on RDMT and NOFT but, also, by extension, on the functionals of DFT. This examination is timely in view of the fact that necessary and sufficient N-representability conditions on the 2-RDM have recently been attained. In the second place, we review some problems appearing in the original formulation of the first Hohenberg–Kohn theorem which is still a subject of some controversy. In this vein we recall Lieb’s comment on this proof and the extension to this proof given by Pino et al. (2009), and in this context examine the conditions that must be met in order that the one-to-one correspondence between ground-state densities and external potentials remains valid for finite subspaces (namely, the subspaces where all Kohn–Sham solutions are obtained in practical applications). We also consider the issue of whether the Kohn–Sham equations can be derived from basic principles or whether they are postulated. We examine this problem in relation to ab initio DFT. The possibility of postulating arbitrary Kohn–Sham-type equations, where the effective potential is by definition some arbitrary mixture of local and non-local terms, is discussed. We also deal with the issue of whether there exists a universal functional, or whether one should advocate instead the construction of problem

  9. Quantal Density Functional Theory II

    CERN Document Server

    Sahni, Viraht

    2009-01-01

    Discusses approximation methods and applications of Quantal Density Functional Theory (QDFT), a local effective-potential-energy theory of electronic structure. This book describes approximations methods based on the incorporation of different electron correlations, as well as a many-body perturbation theory within the context of QDFT

  10. Computing zeta functions of sparse nondegenerate hypersurfaces

    CERN Document Server

    Sperber, Steven

    2011-01-01

    Using the cohomology theory of Dwork, as developed by Adolphson and Sperber, we exhibit a deterministic algorithm to compute the zeta function of a nondegenerate hypersurface defined over a finite field. This algorithm is particularly well-suited to work with polynomials in small characteristic that have few monomials (relative to their dimension). Our method covers toric, affine, and projective hypersurfaces and also can be used to compute the L-function of an exponential sum.

  11. Numerical computation of the beta function of large N SU(N) gauge theory coupled to an adjoint Dirac fermion

    DEFF Research Database (Denmark)

    Hietanen, A.; Narayanan, R.

    2012-01-01

    operator to set a scale. We do not observe perturbative scaling in the region studied in this paper. Instead, we observe that the scale changes very slowly with the bare coupling. The lowest eigenvalue of the overlap Dirac operator is another scale that shows similar behavior as a function of the lattice...

  12. Trends in bond dissociation energies of alcohols and aldehydes computed with multireference averaged coupled-pair functional theory.

    Science.gov (United States)

    Oyeyemi, Victor B; Keith, John A; Carter, Emily A

    2014-05-01

    As part of our ongoing investigation of the combustion chemistry of oxygenated molecules using multireference correlated wave function methods, we report bond dissociation energies (BDEs) in C1-C4 alcohols (from methanol to the four isomers of butanol) and C1-C4 aldehydes (from methanal to butanal). The BDEs are calculated with a multireference averaged coupled-pair functional-based scheme. We compare these multireference BDEs with those derived from experiment and single-reference methods. Trends in BDEs for the alcohols and aldehydes are rationalized by considering geometry relaxations of dissociated radical fragments, resonance stabilization, and hyperconjugation. Lastly, we discuss the conjectured association between bond strengths and rates of hydrogen abstraction by hydroxyl radicals. In general, abstraction reaction rates are higher at sites where the C-H bond energies are lower (and vice versa). However, comparison with available rate data shows this inverse relationship between bond strengths and abstraction rates does not hold at all temperatures.

  13. Towards applied theories based on computability logic

    CERN Document Server

    Japaridze, Giorgi

    2008-01-01

    Computability logic (CL) (see http://www.cis.upenn.edu/~giorgi/cl.html) is a recently launched program for redeveloping logic as a formal theory of computability, as opposed to the formal theory of truth that logic has more traditionally been. Formulas in it represent computational problems, "truth" means existence of an algorithmic solution, and proofs encode such solutions. Within the line of research devoted to finding axiomatizations for ever more expressive fragments of CL, the present paper introduces a new deductive system CL12 and proves its soundness and completeness with respect to the semantics of CL. Conservatively extending classical predicate calculus and offering considerable additional expressive and deductive power, CL12 presents a reasonable, computationally meaningful, constructive alternative to classical logic as a basis for applied theories. To obtain a model example of such theories, this paper rebuilds the traditional, classical-logic-based Peano arithmetic into a computability-logic-b...

  14. Two-component density functional theory within the projector augmented-wave approach: Accurate and self-consistent computations of positron lifetimes and momentum distributions

    Science.gov (United States)

    Wiktor, Julia; Jomard, Gérald; Torrent, Marc

    2015-09-01

    Many techniques have been developed in the past in order to compute positron lifetimes in materials from first principles. However, there is still a lack of a fast and accurate self-consistent scheme that could handle accurately the forces acting on the ions induced by the presence of the positron. We will show in this paper that we have reached this goal by developing the two-component density functional theory within the projector augmented-wave (PAW) method in the open-source code abinit. This tool offers the accuracy of the all-electron methods with the computational efficiency of the plane-wave ones. We can thus deal with supercells that contain few hundreds to thousands of atoms to study point defects as well as more extended defects clusters. Moreover, using the PAW basis set allows us to use techniques able to, for instance, treat strongly correlated systems or spin-orbit coupling, which are necessary to study heavy elements, such as the actinides or their compounds.

  15. Diffusion of Cd and Te adatoms on CdTe(111 surfaces: A computational study using density functional theory

    Directory of Open Access Journals (Sweden)

    Ebadollah Naderi

    2015-01-01

    Full Text Available CdTe is one of the most promising semiconductor for thin-film based solar cells. Here we report a computational study of Cd and Te adatom diffusion on the CdTe (111 A-type (Cd terminated and B-type (Te terminated surfaces and their migration paths. The atomic and electronic structure calculations are performed under the DFT formalism and climbing Nudge Elastic Band (cNEB method has been applied to evaluate the potential barrier of the Te and Cd diffusion. In general the minimum energy site on the surface is labeled as Aa site. In case of Te and Cd on B-type surface, the sub-surface site (a site just below the top surface is very close in energy to the A site. This is responsible for the subsurface accumulation of adatoms and therefore, expected to influence the defect formation during growth. The diffusion process of adatoms is considered from Aa (occupied to Aa (empty site at the nearest distance. We have explored three possible migration paths for the adatom diffusion. The adatom surface interaction is highly dependent on the type of the surface. Typically, Te interaction with both type (5.2 eV for A-type and 3.8 eV for B-type is stronger than Cd interactions(2.4 eV for B-type and 0.39 eV for A-type. Cd interaction with the A-type surface is very weak. The distinct behavior of the A-type and B-type surfaces perceived in our study explain the need of maintaining the A-type surface during growth for smooth and stoichiometric growth.

  16. Diffusion of Cd and Te adatoms on CdTe(111) surfaces: A computational study using density functional theory

    Science.gov (United States)

    Naderi, Ebadollah; Nanavati, Sachin; Majumder, Chiranjib; Ghaisas, S. V.

    2015-01-01

    CdTe is one of the most promising semiconductor for thin-film based solar cells. Here we report a computational study of Cd and Te adatom diffusion on the CdTe (111) A-type (Cd terminated) and B-type (Te terminated) surfaces and their migration paths. The atomic and electronic structure calculations are performed under the DFT formalism and climbing Nudge Elastic Band (cNEB) method has been applied to evaluate the potential barrier of the Te and Cd diffusion. In general the minimum energy site on the surface is labeled as Aa site. In case of Te and Cd on B-type surface, the sub-surface site (a site just below the top surface) is very close in energy to the A site. This is responsible for the subsurface accumulation of adatoms and therefore, expected to influence the defect formation during growth. The diffusion process of adatoms is considered from Aa (occupied) to Aa (empty) site at the nearest distance. We have explored three possible migration paths for the adatom diffusion. The adatom surface interaction is highly dependent on the type of the surface. Typically, Te interaction with both type (5.2 eV for A-type and 3.8 eV for B-type) is stronger than Cd interactions(2.4 eV for B-type and 0.39 eV for A-type). Cd interaction with the A-type surface is very weak. The distinct behavior of the A-type and B-type surfaces perceived in our study explain the need of maintaining the A-type surface during growth for smooth and stoichiometric growth.

  17. Diffusion of Cd and Te adatoms on CdTe(111) surfaces: A computational study using density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Naderi, Ebadollah, E-mail: enaderi42@gmail.com [Department of Physics, Savitribai Phule Pune University (SPPU), Pune-411007 (India); Nanavati, Sachin [Center for Development of Advanced Computing (C-DAC), SPPU campus, Pune 411007 (India); Majumder, Chiranjib [Chemistry Division, Bhabha Atomic Research Center, Mumbai, 400085 (India); Ghaisas, S. V. [Department of Electronic Science, Savitribai Phule Pune University (SPPU), Pune-411007 (India); Department of Physics, Savitribai Phule Pune University (SPPU), Pune-411007 (India)

    2015-01-15

    CdTe is one of the most promising semiconductor for thin-film based solar cells. Here we report a computational study of Cd and Te adatom diffusion on the CdTe (111) A-type (Cd terminated) and B-type (Te terminated) surfaces and their migration paths. The atomic and electronic structure calculations are performed under the DFT formalism and climbing Nudge Elastic Band (cNEB) method has been applied to evaluate the potential barrier of the Te and Cd diffusion. In general the minimum energy site on the surface is labeled as A{sub a} site. In case of Te and Cd on B-type surface, the sub-surface site (a site just below the top surface) is very close in energy to the A site. This is responsible for the subsurface accumulation of adatoms and therefore, expected to influence the defect formation during growth. The diffusion process of adatoms is considered from A{sub a} (occupied) to A{sub a} (empty) site at the nearest distance. We have explored three possible migration paths for the adatom diffusion. The adatom surface interaction is highly dependent on the type of the surface. Typically, Te interaction with both type (5.2 eV for A-type and 3.8 eV for B-type) is stronger than Cd interactions(2.4 eV for B-type and 0.39 eV for A-type). Cd interaction with the A-type surface is very weak. The distinct behavior of the A-type and B-type surfaces perceived in our study explain the need of maintaining the A-type surface during growth for smooth and stoichiometric growth.

  18. Introductory Tiling Theory for Computer Graphics

    CERN Document Server

    Kaplan, Craig

    2009-01-01

    Tiling theory is an elegant branch of mathematics that has applications in several areas of computer science. The most immediate application area is graphics, where tiling theory has been used in the contexts of texture generation, sampling theory, remeshing, and of course the generation of decorative patterns. The combination of a solid theoretical base (complete with tantalizing open problems), practical algorithmic techniques, and exciting applications make tiling theory a worthwhile area of study for practitioners and students in computer science. This synthesis lecture introduces the math

  19. Thermal density functional theory, ensemble density functional theory, and potential functional theory for warm dense matter

    Science.gov (United States)

    Pribram-Jones, Aurora

    Warm dense matter (WDM) is a high energy phase between solids and plasmas, with characteristics of both. It is present in the centers of giant planets, within the earth's core, and on the path to ignition of inertial confinement fusion. The high temperatures and pressures of warm dense matter lead to complications in its simulation, as both classical and quantum effects must be included. One of the most successful simulation methods is density functional theory-molecular dynamics (DFT-MD). Despite great success in a diverse array of applications, DFT-MD remains computationally expensive and it neglects the explicit temperature dependence of electron-electron interactions known to exist within exact DFT. Finite-temperature density functional theory (FT DFT) is an extension of the wildly successful ground-state DFT formalism via thermal ensembles, broadening its quantum mechanical treatment of electrons to include systems at non-zero temperatures. Exact mathematical conditions have been used to predict the behavior of approximations in limiting conditions and to connect FT DFT to the ground-state theory. An introduction to FT DFT is given within the context of ensemble DFT and the larger field of DFT is discussed for context. Ensemble DFT is used to describe ensembles of ground-state and excited systems. Exact conditions in ensemble DFT and the performance of approximations depend on ensemble weights. Using an inversion method, exact Kohn-Sham ensemble potentials are found and compared to approximations. The symmetry eigenstate Hartree-exchange approximation is in good agreement with exact calculations because of its inclusion of an ensemble derivative discontinuity. Since ensemble weights in FT DFT are temperature-dependent Fermi weights, this insight may help develop approximations well-suited to both ground-state and FT DFT. A novel, highly efficient approach to free energy calculations, finite-temperature potential functional theory, is derived, which has the

  20. Application of computer simulation free-energy methods to compute the free energy of micellization as a function of micelle composition. 1. Theory.

    Science.gov (United States)

    Stephenson, Brian C; Stafford, Kate A; Beers, Kenneth J; Blankschtein, Daniel

    2008-02-14

    The widespread use of surfactant mixtures and surfactant/solubilizate mixtures in practical applications motivates the development of predictive theoretical approaches to improve fundamental understanding of the behavior of these complex self-assembling systems and to facilitate the design and optimization of new surfactant and surfactant/solubilizate mixtures. This paper is the first of two articles introducing a new computer simulation-free-energy/molecular thermodynamic (CS-FE/MT) model. The two articles explore the application of computer simulation free-energy methods to quantify the thermodynamics associated with mixed surfactant/cosurfactant and surfactant/solubilizate micelle formation in aqueous solution. In this paper (article 1 of the series), a theoretical approach is introduced to use computer simulation free-energy methods to compute the free-energy change associated with changing micelle composition (referred to as DeltaDeltaGi). In this approach, experimental critical micelle concentration (CMC) data, or a molecular thermodynamic model of micelle formation, is first used to evaluate the free energy associated with single (pure) surfactant micelle formation, g(form,single), in which the single surfactant micelle contains only surfactant A molecules. An iterative approach is proposed to combine the estimated value of gform,single with free-energy estimates of DeltaDeltaGi based on computer simulation to determine the optimal free energy of mixed micelle formation, the optimal micelle aggregation number and composition, and the optimal bulk solution composition. After introducing the CS-FE/MT modeling framework, a variety of free-energy methods are briefly reviewed, and the selection of the thermodynamic integration free-energy method is justified and selected to implement the CS-FE/MT model. An alchemical free-energy pathway is proposed to allow evaluation of the free-energy change associated with exchanging a surfactant A molecule with a surfactant

  1. Functional theories of thermoelectric phenomena

    Science.gov (United States)

    Eich, F. G.; Di Ventra, M.; Vignale, G.

    2017-02-01

    We review the progress that has been recently made in the application of time-dependent density functional theory to thermoelectric phenomena. As the field is very young, we emphasize open problems and fundamental issues. We begin by introducing the formal structure of thermal density functional theory, a density functional theory with two basic variables—the density and the energy density—and two conjugate fields—the ordinary scalar potential and Luttinger’s thermomechanical potential. The static version of this theory is contrasted with the familiar finite-temperature density functional theory, in which only the density is a variable. We then proceed to constructing the full time-dependent non equilibrium theory, including the practically important Kohn-Sham equations that go with it. The theory is shown to recover standard results of the Landauer theory for thermal transport in the steady state, while showing greater flexibility by allowing a description of fast thermal response, temperature oscillations and related phenomena. Several results are presented here for the first time, i.e. the proof of invertibility of the thermal response function in the linear regime, the full expression of the thermal currents in the presence of Luttinger’s thermomechanical potential, an explicit prescription for the evaluation of the Kohn-Sham potentials in the adiabatic local density approximation, a detailed discussion of the leading dissipative corrections to the adiabatic local density approximation and the thermal corrections to the resistivity that follow from it.

  2. Game arguments in computability theory and algorithmic information theory

    CERN Document Server

    Shen, Alexander

    2012-01-01

    We provide some examples showing how game-theoretic arguments can be used in computability theory and algorithmic information theory: unique numbering theorem (Friedberg), the gap between conditional complexity and total conditional complexity, Epstein--Levin theorem and some (yet unpublished) result of Muchnik and Vyugin

  3. Experimental (FT-IR, FT-Raman, UV-Vis, 1H and 13C NMR) and computational (density functional theory) studies on 3-bromophenylboronic acid

    Science.gov (United States)

    Karabacak, M.; Kose, E.; Atac, A.; Sas, E. B.; Asiri, A. M.; Kurt, M.

    2014-11-01

    Structurally, boronic acids are trivalent boron-containing organic compounds that possess one alkyl substituent (i.e., C-Br bond) and two hydroxyl groups to fill the remaining valences on the boron atom. We studied 3-bromophenylboronic acid (3BrPBA); a derivative of boronic acid. This study includes the experimental (FT-IR, FT-Raman, 1H and 13C NMR, UV-Vis) techniques and theoretical (DFT-density functional theory) calculations. The experimental data are recorded, FT-IR (4000-400 cm-1) and FT-Raman spectra (3500-10 cm-1) in the solid phase. 1H and 13C NMR spectra are recorded in DMSO solution. UV-Vis spectrum is recorded in the range of 200-400 nm for each solution (in ethanol and water). The theoretical calculations are computed DFT/B3LYP/6-311++G(d,p) basis set. The optimum geometry is also obtained from inside for possible four conformers using according to position of hydrogen atoms after the scan coordinate of these structures. The fundamental vibrations are assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method and parallel quantum solutions (PQS) program. 1H and 13C NMR chemical shifts are racked on by using the gauge-invariant atomic orbital (GIAO) method. The time-dependent density functional theory (TD-DFT) is used to find HOMO and LUMO energies, excitation energies, oscillator strengths. The density of state of the studied molecule is investigated as total and partial density of state (TDOS and PDOS) and overlap population density of state (OPDOS or COOP) diagrams have been presented. Besides, frontier molecular orbitals (FMOs), molecular electrostatic potential surface (MEPs) and thermodynamic properties are performed. At the end of this work, the results are ensured beneficial for the literature contribution.

  4. A computer scientist looks at game theory

    OpenAIRE

    Halpern, Joseph Y.

    2002-01-01

    I consider issues in distributed computation that should be of relevance to game theory. In particular, I focus on (a) representing knowledge and uncertainty, (b) dealing with failures, and (c) specification of mechanisms.

  5. Beyond Time-Dependent Density Functional Theory Using Only Single Excitations: Methods for Computational Studies of Excited States in Complex Systems.

    Science.gov (United States)

    Herbert, John M; Zhang, Xing; Morrison, Adrian F; Liu, Jie

    2016-05-17

    Single-excitation methods, namely, configuration interaction singles and time-dependent density functional theory (TDDFT), along with semiempirical versions thereof, represent the most computationally affordable electronic structure methods for describing electronically excited states, scaling as [Formula: see text] absent further approximations. This relatively low cost, combined with a treatment of electron correlation, has made TDDFT the most widely used excited-state quantum chemistry method over the past 20+ years. Nevertheless, certain inherent problems (beyond just the accuracy of this or that exchange-correlation functional) limit the utility of traditional TDDFT. For one, it affords potential energy surfaces whose topology is incorrect in the vicinity of any conical intersection (CI) that involves the ground state. Since CIs are the conduits for transitions between electronic states, the TDDFT description of photochemistry (internal conversion and intersystem crossing) is therefore suspect. Second, the [Formula: see text] cost can become prohibitive in large systems, especially those that involve multiple electronically coupled chromophores, for example, the antennae structures of light-harvesting complexes or the conjugated polymers used in organic photovoltaics. In such cases, the smallest realistic mimics might already be quite large from the standpoint of ab initio quantum chemistry. This Account describes several new computational methods that address these problems. Topology around a CI can be rigorously corrected using a "spin-flip" version of TDDFT, which involves an α → β spin-flipping transition in addition to occupied → virtual excitation of one electron. Within this formalism, singlet states are generated via excitation from a high-spin triplet reference state, doublets from a quartet, etc. This provides a more balanced treatment of electron correlation between ground and excited states. Spin contamination is problematic away from the

  6. Computing the functional proteome

    DEFF Research Database (Denmark)

    O'Brien, Edward J.; Palsson, Bernhard

    2015-01-01

    Constraint-based models enable the computation of feasible, optimal, and realized biological phenotypes from reaction network reconstructions and constraints on their operation. To date, stoichiometric reconstructions have largely focused on metabolism, resulting in genome-scale metabolic models (M...

  7. Computer animations of quantum field theory

    Energy Technology Data Exchange (ETDEWEB)

    Cohen, E. (Centre d' Etudes de Saclay, 91 - Gif-sur-Yvette (France). Service de Physique Theorique)

    1992-07-01

    A visualization mehtod for quantum field theories based on the transfer matrix formalism is presented. It generates computer animations simulating the time evolution of complex physical systems subject to local Hamiltonians. The method may be used as a means of gaining insight to theories such as QCD, and as an educational tool in explaining high-energy physics. (orig.).

  8. Electric Circuit Theory--Computer Illustrated Text.

    Science.gov (United States)

    Riches, Brian

    1990-01-01

    Discusses the use of a computer-illustrated text (CIT) with integrated software to teach electric circuit theory to college students. Examples of software use are given, including simple animation, graphical displays, and problem-solving programs. Issues affecting electric circuit theory instruction are also addressed, including mathematical…

  9. Theory-Guided Technology in Computer Science.

    Science.gov (United States)

    Ben-Ari, Mordechai

    2001-01-01

    Examines the history of major achievements in computer science as portrayed by winners of the prestigious Turing award and identifies a possibly unique activity called Theory-Guided Technology (TGT). Researchers develop TGT by using theoretical results to create practical technology. Discusses reasons why TGT is practical in computer science and…

  10. Theory-Guided Technology in Computer Science.

    Science.gov (United States)

    Ben-Ari, Mordechai

    2001-01-01

    Examines the history of major achievements in computer science as portrayed by winners of the prestigious Turing award and identifies a possibly unique activity called Theory-Guided Technology (TGT). Researchers develop TGT by using theoretical results to create practical technology. Discusses reasons why TGT is practical in computer science and…

  11. Integer programming theory, applications, and computations

    CERN Document Server

    Taha, Hamdy A

    1975-01-01

    Integer Programming: Theory, Applications, and Computations provides information pertinent to the theory, applications, and computations of integer programming. This book presents the computational advantages of the various techniques of integer programming.Organized into eight chapters, this book begins with an overview of the general categorization of integer applications and explains the three fundamental techniques of integer programming. This text then explores the concept of implicit enumeration, which is general in a sense that it is applicable to any well-defined binary program. Other

  12. Multiconfiguration Pair-Density Functional Theory.

    Science.gov (United States)

    Li Manni, Giovanni; Carlson, Rebecca K; Luo, Sijie; Ma, Dongxia; Olsen, Jeppe; Truhlar, Donald G; Gagliardi, Laura

    2014-09-09

    We present a new theoretical framework, called Multiconfiguration Pair-Density Functional Theory (MC-PDFT), which combines multiconfigurational wave functions with a generalization of density functional theory (DFT). A multiconfigurational self-consistent-field (MCSCF) wave function with correct spin and space symmetry is used to compute the total electronic density, its gradient, the on-top pair density, and the kinetic and Coulomb contributions to the total electronic energy. We then use a functional of the total density, its gradient, and the on-top pair density to calculate the remaining part of the energy, which we call the on-top-density-functional energy in contrast to the exchange-correlation energy of Kohn-Sham DFT. Because the on-top pair density is an element of the two-particle density matrix, this goes beyond the Hohenberg-Kohn theorem that refers only to the one-particle density. To illustrate the theory, we obtain first approximations to the required new type of density functionals by translating conventional density functionals of the spin densities using a simple prescription, and we perform post-SCF density functional calculations using the total density, density gradient, and on-top pair density from the MCSCF calculations. Double counting of dynamic correlation or exchange does not occur because the MCSCF energy is not used. The theory is illustrated by applications to the bond energies and potential energy curves of H2, N2, F2, CaO, Cr2, and NiCl and the electronic excitation energies of Be, C, N, N(+), O, O(+), Sc(+), Mn, Co, Mo, Ru, N2, HCHO, C4H6, c-C5H6, and pyrazine. The method presented has a computational cost and scaling similar to MCSCF, but a quantitative accuracy, even with the present first approximations to the new types of density functionals, that is comparable to much more expensive multireference perturbation theory methods.

  13. Computer and machine vision theory, algorithms, practicalities

    CERN Document Server

    Davies, E R

    2012-01-01

    Computer and Machine Vision: Theory, Algorithms, Practicalities (previously entitled Machine Vision) clearly and systematically presents the basic methodology of computer and machine vision, covering the essential elements of the theory while emphasizing algorithmic and practical design constraints. This fully revised fourth edition has brought in more of the concepts and applications of computer vision, making it a very comprehensive and up-to-date tutorial text suitable for graduate students, researchers and R&D engineers working in this vibrant subject. Key features include: Practical examples and case studies give the 'ins and outs' of developing real-world vision systems, giving engineers the realities of implementing the principles in practice New chapters containing case studies on surveillance and driver assistance systems give practical methods on these cutting-edge applications in computer vision Necessary mathematics and essential theory are made approachable by careful explanations and well-il...

  14. Fluid dynamics theory, computation, and numerical simulation

    CERN Document Server

    Pozrikidis, C

    2001-01-01

    Fluid Dynamics Theory, Computation, and Numerical Simulation is the only available book that extends the classical field of fluid dynamics into the realm of scientific computing in a way that is both comprehensive and accessible to the beginner The theory of fluid dynamics, and the implementation of solution procedures into numerical algorithms, are discussed hand-in-hand and with reference to computer programming This book is an accessible introduction to theoretical and computational fluid dynamics (CFD), written from a modern perspective that unifies theory and numerical practice There are several additions and subject expansions in the Second Edition of Fluid Dynamics, including new Matlab and FORTRAN codes Two distinguishing features of the discourse are solution procedures and algorithms are developed immediately after problem formulations are presented, and numerical methods are introduced on a need-to-know basis and in increasing order of difficulty Matlab codes are presented and discussed for a broad...

  15. Fluid Dynamics Theory, Computation, and Numerical Simulation

    CERN Document Server

    Pozrikidis, Constantine

    2009-01-01

    Fluid Dynamics: Theory, Computation, and Numerical Simulation is the only available book that extends the classical field of fluid dynamics into the realm of scientific computing in a way that is both comprehensive and accessible to the beginner. The theory of fluid dynamics, and the implementation of solution procedures into numerical algorithms, are discussed hand-in-hand and with reference to computer programming. This book is an accessible introduction to theoretical and computational fluid dynamics (CFD), written from a modern perspective that unifies theory and numerical practice. There are several additions and subject expansions in the Second Edition of Fluid Dynamics, including new Matlab and FORTRAN codes. Two distinguishing features of the discourse are: solution procedures and algorithms are developed immediately after problem formulations are presented, and numerical methods are introduced on a need-to-know basis and in increasing order of difficulty. Matlab codes are presented and discussed for ...

  16. Computational mate choice: theory and empirical evidence.

    Science.gov (United States)

    Castellano, Sergio; Cadeddu, Giorgia; Cermelli, Paolo

    2012-06-01

    The present review is based on the thesis that mate choice results from information-processing mechanisms governed by computational rules and that, to understand how females choose their mates, we should identify which are the sources of information and how they are used to make decisions. We describe mate choice as a three-step computational process and for each step we present theories and review empirical evidence. The first step is a perceptual process. It describes the acquisition of evidence, that is, how females use multiple cues and signals to assign an attractiveness value to prospective mates (the preference function hypothesis). The second step is a decisional process. It describes the construction of the decision variable (DV), which integrates evidence (private information by direct assessment), priors (public information), and value (perceived utility) of prospective mates into a quantity that is used by a decision rule (DR) to produce a choice. We make the assumption that females are optimal Bayesian decision makers and we derive a formal model of DV that can explain the effects of preference functions, mate copying, social context, and females' state and condition on the patterns of mate choice. The third step of mating decision is a deliberative process that depends on the DRs. We identify two main categories of DRs (absolute and comparative rules), and review the normative models of mate sampling tactics associated to them. We highlight the limits of the normative approach and present a class of computational models (sequential-sampling models) that are based on the assumption that DVs accumulate noisy evidence over time until a decision threshold is reached. These models force us to rethink the dichotomy between comparative and absolute decision rules, between discrimination and recognition, and even between rational and irrational choice. Since they have a robust biological basis, we think they may represent a useful theoretical tool for

  17. Surface electrostatics: theory and computations

    KAUST Repository

    Chatzigeorgiou, G.

    2014-02-05

    The objective of this work is to study the electrostatic response of materials accounting for boundary surfaces with their own (electrostatic) constitutive behaviour. The electric response of materials with (electrostatic) energetic boundary surfaces (surfaces that possess material properties and constitutive structures different from those of the bulk) is formulated in a consistent manner using a variational framework. The forces and moments that appear due to bulk and surface electric fields are also expressed in a consistent manner. The theory is accompanied by numerical examples on porous materials using the finite-element method, where the influence of the surface electric permittivity on the electric displacement, the polarization stress and the Maxwell stress is examined.

  18. Fluid dynamics theory, computation, and numerical simulation

    CERN Document Server

    Pozrikidis, C

    2017-01-01

    This book provides an accessible introduction to the basic theory of fluid mechanics and computational fluid dynamics (CFD) from a modern perspective that unifies theory and numerical computation. Methods of scientific computing are introduced alongside with theoretical analysis and MATLAB® codes are presented and discussed for a broad range of topics: from interfacial shapes in hydrostatics, to vortex dynamics, to viscous flow, to turbulent flow, to panel methods for flow past airfoils. The third edition includes new topics, additional examples, solved and unsolved problems, and revised images. It adds more computational algorithms and MATLAB programs. It also incorporates discussion of the latest version of the fluid dynamics software library FDLIB, which is freely available online. FDLIB offers an extensive range of computer codes that demonstrate the implementation of elementary and advanced algorithms and provide an invaluable resource for research, teaching, classroom instruction, and self-study. This ...

  19. A Density Functional Theory Study

    KAUST Repository

    Lim, XiaoZhi

    2011-12-11

    Complexes with pincer ligand moieties have garnered much attention in the past few decades. They have been shown to be highly active catalysts in several known transition metal-catalyzed organic reactions as well as some unprecedented organic transformations. At the same time, the use of computational organometallic chemistry to aid in the understanding of the mechanisms in organometallic catalysis for the development of improved catalysts is on the rise. While it was common in earlier studies to reduce computational cost by truncating donor group substituents on complexes such as tertbutyl or isopropyl groups to hydrogen or methyl groups, recent advancements in the processing capabilities of computer clusters and codes have streamlined the time required for calculations. As the full modeling of complexes become increasingly popular, a commonly overlooked aspect, especially in the case of complexes bearing isopropyl substituents, is the conformational analysis of complexes. Isopropyl groups generate a different conformer with each 120 ° rotation (rotamer), and it has been found that each rotamer typically resides in its own potential energy well in density functional theory studies. As a result, it can be challenging to select the most appropriate structure for a theoretical study, as the adjustment of isopropyl substituents from a higher-energy rotamer to the lowest-energy rotamer usually does not occur during structure optimization. In this report, the influence of the arrangement of isopropyl substituents in pincer complexes on calculated complex structure energies as well as a case study on the mechanism of the isomerization of an iPrPCP-Fe complex is covered. It was found that as many as 324 rotamers can be generated for a single complex, as in the case of an iPrPCP-Ni formato complex, with the energy difference between the global minimum and the highest local minimum being as large as 16.5 kcalmol-1. In the isomerization of a iPrPCP-Fe complex, it was found

  20. Constructive Function Theory on Sets of the Complex Plane through Potential Theory and Geometric Function Theory

    OpenAIRE

    Andrievskii, Vladimir

    2006-01-01

    This is a survey of some recent results concerning polynomial inequalities and polynomial approximation of functions in the complex plane. The results are achieved by the application of methods and techniques of modern geometric function theory and potential theory.

  1. Symbolic functions from neural computation.

    Science.gov (United States)

    Smolensky, Paul

    2012-07-28

    Is thought computation over ideas? Turing, and many cognitive scientists since, have assumed so, and formulated computational systems in which meaningful concepts are encoded by symbols which are the objects of computation. Cognition has been carved into parts, each a function defined over such symbols. This paper reports on a research program aimed at computing these symbolic functions without computing over the symbols. Symbols are encoded as patterns of numerical activation over multiple abstract neurons, each neuron simultaneously contributing to the encoding of multiple symbols. Computation is carried out over the numerical activation values of such neurons, which individually have no conceptual meaning. This is massively parallel numerical computation operating within a continuous computational medium. The paper presents an axiomatic framework for such a computational account of cognition, including a number of formal results. Within the framework, a class of recursive symbolic functions can be computed. Formal languages defined by symbolic rewrite rules can also be specified, the subsymbolic computations producing symbolic outputs that simultaneously display central properties of both facets of human language: universal symbolic grammatical competence and statistical, imperfect performance.

  2. Noncovalent Interactions in Density-Functional Theory

    CERN Document Server

    DiLabio, Gino A

    2014-01-01

    Non-covalent interactions are essential in the description of soft matter, including materials of technological importance and biological molecules. In density-functional theory, common approaches fail to describe dispersion forces, an essential component in noncovalent binding interactions. In the last decade, great progress has been made in the development of accurate and computationally-efficient methods to describe noncovalently bound systems within the framework of density-functional theory. In this review, we give an account of the field from a chemical and didactic perspective, describing different approaches to the calculation of dispersion energies and comparing their accuracy, complexity, popularity, and general availability. This review should be useful to the newcomer who wants to learn more about noncovalent interactions and the different methods available at present to describe them using density-functional theory.

  3. Theory of function spaces II

    CERN Document Server

    Triebel, Hans

    1992-01-01

    Theory of Function Spaces II deals with the theory of function spaces of type Bspq and Fspq as it stands at the present. These two scales of spaces cover many well-known function spaces such as Hölder-Zygmund spaces, (fractional) Sobolev spaces, Besov spaces, inhomogeneous Hardy spaces, spaces of BMO-type and local approximation spaces which are closely connected with Morrey-Campanato spaces. Theory of Function Spaces II is self-contained, although it may be considered an update of the author’s earlier book of the same title. The book’s 7 chapters start with a historical survey of the subject, and then analyze the theory of function spaces in Rn and in domains, applications to (exotic) pseudo-differential operators, and function spaces on Riemannian manifolds. ------ Reviews The first chapter deserves special attention. This chapter is both an outstanding historical survey of function spaces treated in the book and a remarkable survey of rather different techniques developed in the last 50 years. It is s...

  4. Functional analysis theory and applications

    CERN Document Server

    Edwards, RE

    2011-01-01

    ""The book contains an enormous amount of information - mathematical, bibliographical and historical - interwoven with some outstanding heuristic discussions."" - Mathematical Reviews.In this massive graduate-level study, Emeritus Professor Edwards (Australian National University, Canberra) presents a balanced account of both the abstract theory and the applications of linear functional analysis. Written for readers with a basic knowledge of set theory, general topology, and vector spaces, the book includes an abundance of carefully chosen illustrative examples and excellent exercises at the

  5. Some Computations in Background Independent Open-String Field Theory

    CERN Document Server

    Witten, Edward

    1993-01-01

    Recently, background independent open-string field theory has been formally defined in the space of all two-dimensional world-sheet theories. In this paper, to make the construction more concrete, I compute the action for an off-shell tachyon field of a certain simple type. From the computation it emerges that, although the string field action does not coincide with the world-sheet (matter) partition function in general, these functions do coincide on shell. This can be demonstrated in general, as long as matter and ghosts are decoupled.

  6. Applications of Graph Theory in Computer Science

    Directory of Open Access Journals (Sweden)

    U. Sekar

    2013-11-01

    Full Text Available The field of mathematics plays vital role in various fields. One of the important areas in mathematics is graph theory which is used in structural models. This structural arrangements of various objects or technologies lead to new inventions and modifications in the existing environment for enhancement in those fields. The field graph theory started its journey from the problem of Konigsberg Bridge in 1735. This paper gives an overview of the applications of graph theory in heterogeneous fields to some extent but mainly focuses on the computer science applications that uses graph theoretical concepts. Various papers based on graph theory have been studied related to scheduling concepts, computer science applications and an overview has been presented here.Graph theoretical ideas are highly utilized by computer science applications. Especially in research areas of computer science such data mining, image segmentation, clustering, image capturing, networking etc., For example a data structure can be designed in the form of tree which in turn utilized vertices and edges. Similarly modeling of network topologies can be done using graph concepts. In the same way the most important concept of graph coloring is utilized in resource allocation, scheduling. Also, paths, walks and circuits in graph theory are used in tremendous applications say traveling salesman problem, database design concepts, resource networking. This leads to the development of new algorithms and new theorems that can be used in tremendous applications. First section gives the historical background of graph theory and some applications in scheduling. Second section emphasizes how graph theory is utilized in various computer applications.

  7. Density functional theory a practical introduction

    CERN Document Server

    Sholl, David

    2009-01-01

    Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems. Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to studen...

  8. Distributed computer systems theory and practice

    CERN Document Server

    Zedan, H S M

    2014-01-01

    Distributed Computer Systems: Theory and Practice is a collection of papers dealing with the design and implementation of operating systems, including distributed systems, such as the amoeba system, argus, Andrew, and grapevine. One paper discusses the concepts and notations for concurrent programming, particularly language notation used in computer programming, synchronization methods, and also compares three classes of languages. Another paper explains load balancing or load redistribution to improve system performance, namely, static balancing and adaptive load balancing. For program effici

  9. Simulating Human Cognitive Using Computational Verb Theory

    Institute of Scientific and Technical Information of China (English)

    YANGTao

    2004-01-01

    Modeling and simulation of a life system is closely connected to the modeling of cognition,especially for advanced life systems. The primary difference between an advanced life system and a digital computer is that the advanced life system consists of a body with mind while a digital computer is only a mind in a formal sense. To model an advanced life system one needs to symbols into a body where a digital computer is embedded. In this paper, a computational verb theory is proposed as a new paradigm of grounding symbols into the outputs of sensors. On one hand, a computational verb can preserve the physical "meanings" of the dynamics of sensor data such that a symbolic system can be used to manipulate physical meanings instead of abstract tokens in the digital computer. On the other hand, the physical meanings of an abstract symbol/token, which is usually an output of a reasoning process in the digital computer, can be restored and fed back to the actuators. Therefore, the computational verb theory bridges the gap between symbols and physical reality from the dynamic cognition perspective.

  10. Automatic computation of transfer functions

    Science.gov (United States)

    Atcitty, Stanley; Watson, Luke Dale

    2015-04-14

    Technologies pertaining to the automatic computation of transfer functions for a physical system are described herein. The physical system is one of an electrical system, a mechanical system, an electromechanical system, an electrochemical system, or an electromagnetic system. A netlist in the form of a matrix comprises data that is indicative of elements in the physical system, values for the elements in the physical system, and structure of the physical system. Transfer functions for the physical system are computed based upon the netlist.

  11. Semiclassics in Density Functional Theory

    Science.gov (United States)

    Lee, Donghyung; Cangi, Attila; Elliott, Peter; Burke, Kieron

    2009-03-01

    Recently, we published an article [1] about the semiclassical origin of density functional theory. We showed that the density and the kinetic energy density of one dimensional finite systems with hard walls can be expressed in terms of the external potential using the semiclassical Green's function method. Here, we show a uniformization scheme for the semiclassical density and the kinetic energy density for turning-point problems.[1] P. Elliott, D. Lee, A. Cangi, and K. Burke, Phys. Rev. Lett. 100, 256406 (2008).

  12. Three Instanton Computations In Gauge Theory And String Theory

    CERN Document Server

    Beasley, C E

    2005-01-01

    We employ a variety of ideas from geometry and topology to perform three new instanton computations in gauge theory and string theory. First, we consider supersymmetric QCD with gauge group SU( Nc) and with Nf flavors. In this theory, it is well known that instantons generate a superpotential if Nf = Nc − 1 and deform the moduli space of supersymmetric vacua if Nf = Nc. We extend these results to supersymmetric QCD with Nf > Nc flavors, for which we show that instantons generate a hierarchy of new, multi- fermion F-terms in the effective action. Second, we revisit the question of which Calabi-Yau compactifications of the heterotic string are stable under worldsheet instanton corrections to the effective space-time superpotential. For instance, compactifications described by (0, 2) linear sigma models are believed to be stable, suggesting a remarkable cancellation among the instanton effects in these theories. We show that this cancellation follows directly from a residue theorem, whose proof relie...

  13. National Computational Infrastructure for Lattice Gauge Theory

    Energy Technology Data Exchange (ETDEWEB)

    Brower, Richard C.

    2014-04-15

    SciDAC-2 Project The Secret Life of Quarks: National Computational Infrastructure for Lattice Gauge Theory, from March 15, 2011 through March 14, 2012. The objective of this project is to construct the software needed to study quantum chromodynamics (QCD), the theory of the strong interactions of sub-atomic physics, and other strongly coupled gauge field theories anticipated to be of importance in the energy regime made accessible by the Large Hadron Collider (LHC). It builds upon the successful efforts of the SciDAC-1 project National Computational Infrastructure for Lattice Gauge Theory, in which a QCD Applications Programming Interface (QCD API) was developed that enables lattice gauge theorists to make effective use of a wide variety of massively parallel computers. This project serves the entire USQCD Collaboration, which consists of nearly all the high energy and nuclear physicists in the United States engaged in the numerical study of QCD and related strongly interacting quantum field theories. All software developed in it is publicly available, and can be downloaded from a link on the USQCD Collaboration web site, or directly from the github repositories with entrance linke http://usqcd-software.github.io

  14. Interacting electrons theory and computational approaches

    CERN Document Server

    Martin, Richard M; Ceperley, David M

    2016-01-01

    Recent progress in the theory and computation of electronic structure is bringing an unprecedented level of capability for research. Many-body methods are becoming essential tools vital for quantitative calculations and understanding materials phenomena in physics, chemistry, materials science and other fields. This book provides a unified exposition of the most-used tools: many-body perturbation theory, dynamical mean field theory and quantum Monte Carlo simulations. Each topic is introduced with a less technical overview for a broad readership, followed by in-depth descriptions and mathematical formulation. Practical guidelines, illustrations and exercises are chosen to enable readers to appreciate the complementary approaches, their relationships, and the advantages and disadvantages of each method. This book is designed for graduate students and researchers who want to use and understand these advanced computational tools, get a broad overview, and acquire a basis for participating in new developments.

  15. Multicomponent density functional theory embedding formulation.

    Science.gov (United States)

    Culpitt, Tanner; Brorsen, Kurt R; Pak, Michael V; Hammes-Schiffer, Sharon

    2016-07-28

    Multicomponent density functional theory (DFT) methods have been developed to treat two types of particles, such as electrons and nuclei, quantum mechanically at the same level. In the nuclear-electronic orbital (NEO) approach, all electrons and select nuclei, typically key protons, are treated quantum mechanically. For multicomponent DFT methods developed within the NEO framework, electron-proton correlation functionals based on explicitly correlated wavefunctions have been designed and used in conjunction with well-established electronic exchange-correlation functionals. Herein a general theory for multicomponent embedded DFT is developed to enable the accurate treatment of larger systems. In the general theory, the total electronic density is separated into two subsystem densities, denoted as regular and special, and different electron-proton correlation functionals are used for these two electronic densities. In the specific implementation, the special electron density is defined in terms of spatially localized Kohn-Sham electronic orbitals, and electron-proton correlation is included only for the special electron density. The electron-proton correlation functional depends on only the special electron density and the proton density, whereas the electronic exchange-correlation functional depends on the total electronic density. This scheme includes the essential electron-proton correlation, which is a relatively local effect, as well as the electronic exchange-correlation for the entire system. This multicomponent DFT-in-DFT embedding theory is applied to the HCN and FHF(-) molecules in conjunction with two different electron-proton correlation functionals and three different electronic exchange-correlation functionals. The results illustrate that this approach provides qualitatively accurate nuclear densities in a computationally tractable manner. The general theory is also easily extended to other types of partitioning schemes for multicomponent systems.

  16. Multicomponent density functional theory embedding formulation

    Science.gov (United States)

    Culpitt, Tanner; Brorsen, Kurt R.; Pak, Michael V.; Hammes-Schiffer, Sharon

    2016-07-01

    Multicomponent density functional theory (DFT) methods have been developed to treat two types of particles, such as electrons and nuclei, quantum mechanically at the same level. In the nuclear-electronic orbital (NEO) approach, all electrons and select nuclei, typically key protons, are treated quantum mechanically. For multicomponent DFT methods developed within the NEO framework, electron-proton correlation functionals based on explicitly correlated wavefunctions have been designed and used in conjunction with well-established electronic exchange-correlation functionals. Herein a general theory for multicomponent embedded DFT is developed to enable the accurate treatment of larger systems. In the general theory, the total electronic density is separated into two subsystem densities, denoted as regular and special, and different electron-proton correlation functionals are used for these two electronic densities. In the specific implementation, the special electron density is defined in terms of spatially localized Kohn-Sham electronic orbitals, and electron-proton correlation is included only for the special electron density. The electron-proton correlation functional depends on only the special electron density and the proton density, whereas the electronic exchange-correlation functional depends on the total electronic density. This scheme includes the essential electron-proton correlation, which is a relatively local effect, as well as the electronic exchange-correlation for the entire system. This multicomponent DFT-in-DFT embedding theory is applied to the HCN and FHF- molecules in conjunction with two different electron-proton correlation functionals and three different electronic exchange-correlation functionals. The results illustrate that this approach provides qualitatively accurate nuclear densities in a computationally tractable manner. The general theory is also easily extended to other types of partitioning schemes for multicomponent systems.

  17. Stochastic linear programming models, theory, and computation

    CERN Document Server

    Kall, Peter

    2011-01-01

    This new edition of Stochastic Linear Programming: Models, Theory and Computation has been brought completely up to date, either dealing with or at least referring to new material on models and methods, including DEA with stochastic outputs modeled via constraints on special risk functions (generalizing chance constraints, ICC’s and CVaR constraints), material on Sharpe-ratio, and Asset Liability Management models involving CVaR in a multi-stage setup. To facilitate use as a text, exercises are included throughout the book, and web access is provided to a student version of the authors’ SLP-IOR software. Additionally, the authors have updated the Guide to Available Software, and they have included newer algorithms and modeling systems for SLP. The book is thus suitable as a text for advanced courses in stochastic optimization, and as a reference to the field. From Reviews of the First Edition: "The book presents a comprehensive study of stochastic linear optimization problems and their applications. … T...

  18. Computation of hyperspherical Bessel functions

    CERN Document Server

    Tram, Thomas

    2013-01-01

    In this paper we present a fast and accurate numerical algorithm for the computation of hyperspherical Bessel functions of high order and real arguments. For the hyperspherical Bessel functions of closed type, no stable algorithm existed so far due to the lack of a backwards recurrence. All our algorithms are written in C and are publicly available, see the conclusion for web page.

  19. Random matrix theory for the analysis of the performance of an analog computer: a scaling theory

    Energy Technology Data Exchange (ETDEWEB)

    Ben-Hur, Asa; Feinberg, Joshua; Fishman, Shmuel; Siegelmann, Hava T

    2004-03-22

    The phase space flow of a dynamical system, leading to the solution of linear programming (LP) problems, is explored as an example of complexity analysis in an analog computation framework. In this framework, computation by physical devices and natural systems, evolving in continuous phase space and time (in contrast to the digital computer where these are discrete), is explored. A Gaussian ensemble of LP problems is studied. The convergence time of a flow to the fixed point representing the optimal solution, is computed. The cumulative distribution function of the convergence time is calculated in the framework of random matrix theory (RMT) in the asymptotic limit of large problem size. It is found to be a scaling function, of the form obtained in the theories of critical phenomena and Anderson localization. It demonstrates a correspondence between problems of computer science and physics.

  20. From neuro-functional to neuro-computational models. Comment on "The quartet theory of human emotions: An integrative and neurofunctional model" by S. Koelsch et al.

    Science.gov (United States)

    Briesemeister, Benny B.

    2015-06-01

    Historically, there has been a strong opposition between psychological theories of human emotion that suggest a limited number of distinct functional categories, such as anger, fear, happiness and so forth (e.g. [1]), and theories that suggest processing along affective dimensions, such as valence and arousal (e.g. [2]). Only few current models acknowledge that both of these perspectives seem to be legitimate [3], and at their core, even fewer models connect these insights with knowledge about neurophysiology [4]. In this regard, the Quartet Theory of Human Emotions (QTHE) [5] makes a very important and useful contribution to the field of emotion research - but in my opinion, there is still at least one more step to go.

  1. Molecular Density Functional Theory of Water

    CERN Document Server

    Jeanmairet, Guillaume; Vuilleumier, Rodolphe; Borgis, Daniel; 10.1021/jz301956b

    2013-01-01

    Three dimensional implementations of liquid state theories offer an efficient alternative to computer simulations for the atomic-level description of aqueous solutions in complex environments. In this context, we present a (classical) molecular density functional theory (MDFT) of water that is derived from first principles and is based on two classical density fields, a scalar one, the particle density, and a vectorial one, the multipolar polarization density. Its implementation requires as input the partial charge distribution of a water molecule and three measurable bulk properties, namely the structure factor and the k-dependent longitudinal and transverse dielectric constants. It has to be complemented by a solute-solvent three-body term that reinforces tetrahedral order at short range. The approach is shown to provide the correct three-dimensional microscopic solvation profile around various molecular solutes, possibly possessing H-bonding sites, at a computer cost two-three orders of magnitude lower tha...

  2. Superconformal indices and partition functions for supersymmetric field theories

    Energy Technology Data Exchange (ETDEWEB)

    Gahramanov, I.B. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Humboldt-Universitaet, Berlin (Germany). Inst. fuer Physik; Vartanov, G.S. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)

    2012-12-15

    Recently there was a substantial progress in understanding of supersymmetric theories (in particular, their BPS spectrum) in space-times of different dimensions due to the exact computation of superconformal indices and partition functions using localization method. Here we discuss a connection of 4d superconformal indices and 3d partition functions using a particular example of supersymmetric theories with matter in antisymmetric representation.

  3. Versatile Density Functionals for Computational Surface Science

    DEFF Research Database (Denmark)

    Wellendorff, Jess

    Density functional theory (DFT) emerged almost 50 years ago. Since then DFT has established itself as the central electronic structure methodology for simulating atomicscale systems from a few atoms to a few hundred atoms. This success of DFT is due to a very favorable accuracy-to-computational c......Density functional theory (DFT) emerged almost 50 years ago. Since then DFT has established itself as the central electronic structure methodology for simulating atomicscale systems from a few atoms to a few hundred atoms. This success of DFT is due to a very favorable accuracy...... resampling techniques, thereby systematically avoiding problems with overfitting. The first ever density functional presenting both reliable accuracy and convincing error estimation is generated. The methodology is general enough to be applied to more complex functional forms with higher-dimensional fitting...

  4. Computers and languages theory and practice

    CERN Document Server

    Nijholt, A

    1988-01-01

    A global introduction to language technology and the areas of computer science where language technology plays a role. Surveyed in this volume are issues related to the parsing problem in the fields of natural languages, programming languages, and formal languages.Throughout the book attention is paid to the social forces which influenced the development of the various topics. Also illustrated are the development of the theory of language analysis, its role in compiler construction, and its role in computer applications with a natural language interface between men and machine. Parts of the ma

  5. Hydrodynamic transport functions from quantum kinetic theory

    CERN Document Server

    Calzetta, E A; Ramsey, S

    2000-01-01

    Starting from the quantum kinetic field theory [E. Calzetta and B. L. Hu, Phys. Rev. D37, 2878 (1988)] constructed from the closed-time-path (CTP), two-particle-irreducible (2PI) effective action we show how to compute from first principles the shear and bulk viscosity functions in the hydrodynamic-thermodynamic regime. For a real scalar field with $\\lambda \\Phi ^{4}$ self-interaction we need to include 4 loop graphs in the equation of motion. This work provides a microscopic field-theoretical basis to the ``effective kinetic theory'' proposed by Jeon and Yaffe [S. Jeon and L. G. Yaffe, Phys. Rev. D53, 5799 (1996)], while our result for the bulk viscosity reproduces their expression derived from linear response theory and the imaginary-time formalism of thermal field theory. Though unavoidably involved in calculations of this sort, we feel that the approach using fundamental quantum kinetic field theory is conceptually clearer and methodically simpler than the effective kinetic theory approach, as the success...

  6. Bosonic self-energy functional theory

    Science.gov (United States)

    Hügel, Dario; Werner, Philipp; Pollet, Lode; Strand, Hugo U. R.

    2016-11-01

    We derive the self-energy functional theory for bosonic lattice systems with broken U(1) symmetry by parametrizing the bosonic Baym-Kadanoff effective action in terms of one- and two-point self-energies. The formalism goes beyond other approximate methods such as the pseudoparticle variational cluster approximation, the cluster composite boson mapping, and the Bogoliubov+U theory. It simplifies to bosonic dynamical-mean-field theory when constraining to local fields, whereas when neglecting kinetic contributions of noncondensed bosons, it reduces to the static mean-field approximation. To benchmark the theory, we study the Bose-Hubbard model on the two- and three-dimensional cubic lattice, comparing with exact results from path integral quantum Monte Carlo. We also study the frustrated square lattice with next-nearest-neighbor hopping, which is beyond the reach of Monte Carlo simulations. A reference system comprising a single bosonic state, corresponding to three variational parameters, is sufficient to quantitatively describe phase boundaries and thermodynamical observables, while qualitatively capturing the spectral functions, as well as the enhancement of kinetic fluctuations in the frustrated case. On the basis of these findings, we propose self-energy functional theory as the omnibus framework for treating bosonic lattice models, in particular, in cases where path integral quantum Monte Carlo methods suffer from severe sign problems (e.g., in the presence of nontrivial gauge fields or frustration). Self-energy functional theory enables the construction of diagrammatically sound approximations that are quantitatively precise and controlled in the number of optimization parameters but nevertheless remain computable by modest means.

  7. Scaled density functional theory correlation functionals.

    Science.gov (United States)

    Ghouri, Mohammed M; Singh, Saurabh; Ramachandran, B

    2007-10-18

    We show that a simple one-parameter scaling of the dynamical correlation energy estimated by the density functional theory (DFT) correlation functionals helps increase the overall accuracy for several local and nonlocal functionals. The approach taken here has been described as the "scaled dynamical correlation" (SDC) method [Ramachandran, J. Phys. Chem. A 2006, 110, 396], and its justification is the same as that of the scaled external correlation (SEC) method of Brown and Truhlar. We examine five local and five nonlocal (hybrid) DFT functionals, the latter group including three functionals developed specifically for kinetics by the Truhlar group. The optimum scale factors are obtained by use of a set of 98 data values consisting of molecules, ions, and transition states. The optimum scale factors, found with a linear regression relationship, are found to differ from unity with a high degree of correlation in nearly every case, indicating that the deviation of calculated results from the experimental values are systematic and proportional to the dynamic correlation energy. As a consequence, the SDC scaling of dynamical correlation decreases the mean errors (signed and unsigned) by significant amounts in an overwhelming majority of cases. These results indicate that there are gains to be realized from further parametrization of several popular exchange-correlation functionals.

  8. Shift sampling theory of Fourier transform computation

    Institute of Scientific and Technical Information of China (English)

    柴玉璞

    1997-01-01

    The DFT transform us extended to DFTξη transform and the relationship between FT and DFTξη is given by the Fourier transform discretization theorem. Based on the theorem, the DFTξη algorithm-error equation (DFTξη A-E equation) is established, and the minimization property of discrete effect and the oscillation property of truncation effect are demonstrated. All these construct the shift sampling theory——a new theory about Fourier transform computation.

  9. Handbook of functional equations stability theory

    CERN Document Server

    2014-01-01

    This  handbook consists of seventeen chapters written by eminent scientists from the international mathematical community, who present important research works in the field of mathematical analysis and related subjects, particularly in the Ulam stability theory of functional equations. The book provides an insight into a large domain of research with emphasis to the discussion of several theories, methods and problems in approximation theory, analytic inequalities, functional analysis, computational algebra and applications.                           The notion of stability of functional equations has its origins with S. M. Ulam, who posed the fundamental problem for approximate homomorphisms in 1940 and with D. H. Hyers, Th. M. Rassias, who provided the first significant solutions for additive and linear mappings in 1941 and 1978, respectively. During the last decade the notion of stability of functional equations has evolved into a very active domain of mathematical research with...

  10. Accurate computation of Mathieu functions

    CERN Document Server

    Bibby, Malcolm M

    2013-01-01

    This lecture presents a modern approach for the computation of Mathieu functions. These functions find application in boundary value analysis such as electromagnetic scattering from elliptic cylinders and flat strips, as well as the analogous acoustic and optical problems, and many other applications in science and engineering. The authors review the traditional approach used for these functions, show its limitations, and provide an alternative ""tuned"" approach enabling improved accuracy and convergence. The performance of this approach is investigated for a wide range of parameters and mach

  11. Impact of Functionally Graded Cylinders: Theory

    Science.gov (United States)

    Aboudi, Jacob; Pindera, Marek-Jerzy; Arnold, S. M. (Technical Monitor)

    2001-01-01

    This final report summarizes the work funded under the Grant NAG3-2411 during the 04/05/2000-04/04/2001 period. The objective of this one-year project was to generalize the theoretical framework of the two-dimensional higher-order theory for the analysis of cylindrical functionally graded materials/structural components employed in advanced aircraft engines developed under past NASA Glenn funding. The completed generalization significantly broadens the theory's range of applicability through the incorporation of dynamic impact loading capability into its framework. Thus, it makes possible the assessment of the effect of damage due to fuel impurities, or the presence of submicron-level debris, on the life of functionally graded structural components. Applications involving advanced turbine blades and structural components for the reusable-launch vehicle (RLV) currently under development will benefit from the completed work. The theory's predictive capability is demonstrated through a numerical simulation of a one-dimensional wave propagation set up by an impulse load in a layered half-plane. Full benefit of the completed generalization of the higher-order theory described in this report will be realized upon the development of a related computer code.

  12. Functional specifications for mathematical computations

    Energy Technology Data Exchange (ETDEWEB)

    Boyle, J.M. (Argonne National Lab., IL (USA)); Harmer, T.J. (Queen' s Univ., Belfast, Northern Ireland (UK). Dept. of Computer Science)

    1991-01-01

    Are functional programs useful for specifying numerical computations We believe they certainly are, despite the long-established tradition of using procedural languages for such computations. We have prepared a pure functional specification for an algorithm that solves one-dimensional hyperbolic partial differential equations (PDEs). Using automated program transformations, we have derived a Fortran program from this specification that executes faster on a CRAY X-MP than does the hand-written Fortran implementation of the same algorithm. We discuss the development of the initial specification for the one-dimensional problem and its evolution into a second specification for solving multidimensional hyperbolic PDEs. In this second specification, the dimensionality of the problem is completely parameterized and is given by specifying the set of neighbors of a cell in the grid. Thus, programs can be derived from this specification to solve hyperbolic PDEs of any given dimensionality. Our goal is to elucidate how we approach specifying numerical computations in the functional style and to show how we take advantage of the modularity and abstractness of functional programming to obtain a very high-level representation of the algorithm. We also briefly discuss transformational derivation of efficient programs from such specifications. 13 refs., 1 tab.

  13. A computational theory of da Vinci stereopsis.

    Science.gov (United States)

    Tsirlin, Inna; Wilcox, Laurie M; Allison, Robert S

    2014-06-09

    In binocular vision, occlusion of one object by another gives rise to monocular occlusions—regions visible only in one eye. Although binocular disparities cannot be computed for these regions, monocular occlusions can be precisely localized in depth and can induce the perception of illusory occluding surfaces. The phenomenon of depth perception from monocular occlusions, known as da Vinci stereopsis, is intriguing, but its mechanisms are not well understood. We first propose a theory of the mechanisms underlying da Vinci stereopsis that is based on the psychophysical and computational literature on monocular occlusions. It postulates, among other principles, that monocular areas are detected explicitly, and depth from occlusions is calculated based on constraints imposed by occlusion geometry. Next, we describe a biologically inspired computational model based on this theory that successfully reconstructs depth in a large range of stimuli and produces results similar to those described in the psychophysical literature. These results demonstrate that the proposed neural architecture could underpin da Vinci stereopsis and other stereoscopic percepts.

  14. Computational Theory of Warm Condensed Matter

    Energy Technology Data Exchange (ETDEWEB)

    Barbee, T W; Surh, M P; Benedict, L X

    2001-02-25

    We have developed an improved computational theory of condensed matter in the regime where T {le} T{sub Fermi}. Previous methods of calculating the equation of state (EOS) relied on interpolation between low-temperature (solid) and high-temperature (plasma) limits, or employed severe approximations. Recent theoretical and experimental developments have highlighted the need for accurate EOS and opacity data in the intermediate temperature range and offer the opportunity to test theoretical models. We describe our results for EOS and optical properties for temperatures up to 10{sup 6} K, and describe directions for future work.

  15. Connectionism vs. Computational Theory of Mind

    Directory of Open Access Journals (Sweden)

    Angel Garrido

    2010-01-01

    Full Text Available

    Usually, the problems in AI may be many times related to Philosophy of Mind, and perhaps because this reason may be in essence very disputable. So, for instance, the famous question: Can a machine think? It was proposed by Alan Turing [16]. And it may be the more decisive question, but for many people it would be a nonsense. So, two of the very fundamental and more confronted positions usually considered according this line include the Connectionism and the Computational Theory of Mind. We analyze here its content, with their past disputes, and current situation.

  16. Queuing theory models for computer networks

    Science.gov (United States)

    Galant, David C.

    1989-01-01

    A set of simple queuing theory models which can model the average response of a network of computers to a given traffic load has been implemented using a spreadsheet. The impact of variations in traffic patterns and intensities, channel capacities, and message protocols can be assessed using them because of the lack of fine detail in the network traffic rates, traffic patterns, and the hardware used to implement the networks. A sample use of the models applied to a realistic problem is included in appendix A. Appendix B provides a glossary of terms used in this paper. This Ames Research Center computer communication network is an evolving network of local area networks (LANs) connected via gateways and high-speed backbone communication channels. Intelligent planning of expansion and improvement requires understanding the behavior of the individual LANs as well as the collection of networks as a whole.

  17. Research in mathematical theory of computation. [computer programming applications

    Science.gov (United States)

    Mccarthy, J.

    1973-01-01

    Research progress in the following areas is reviewed: (1) new version of computer program LCF (logic for computable functions) including a facility to search for proofs automatically; (2) the description of the language PASCAL in terms of both LCF and in first order logic; (3) discussion of LISP semantics in LCF and attempt to prove the correctness of the London compilers in a formal way; (4) design of both special purpose and domain independent proving procedures specifically program correctness in mind; (5) design of languages for describing such proof procedures; and (6) the embedding of ideas in the first order checker.

  18. The electron-propagator approach to conceptual density-functional theory

    Indian Academy of Sciences (India)

    Junia Melin; Paul W Ayers; J V Ortiz

    2005-09-01

    Both electron propagator theory and density-functional theory provide conceptually useful information about chemical reactivity and, most especially, charge transfer. This paper elucidates thequalitative and quantitative links between the two theories, with emphasis on how the reactivity indicators of conceptual density-functional theory can be derived from electron propagator theory. Electron propagator theory could be used to compute reactivity indices with high accuracy at reasonable computational cost.

  19. Function theory on symplectic manifolds

    CERN Document Server

    Polterovich, Leonid

    2014-01-01

    This is a book on symplectic topology, a rapidly developing field of mathematics which originated as a geometric tool for problems of classical mechanics. Since the 1980s, powerful methods such as Gromov's pseudo-holomorphic curves and Morse-Floer theory on loop spaces gave rise to the discovery of unexpected symplectic phenomena. The present book focuses on function spaces associated with a symplectic manifold. A number of recent advances show that these spaces exhibit intriguing properties and structures, giving rise to an alternative intuition and new tools in symplectic topology. The book provides an essentially self-contained introduction into these developments along with applications to symplectic topology, algebra and geometry of symplectomorphism groups, Hamiltonian dynamics and quantum mechanics. It will appeal to researchers and students from the graduate level onwards. I like the spirit of this book. It formulates concepts clearly and explains the relationship between them. The subject matter is i...

  20. Computational complexity of Boolean functions

    Energy Technology Data Exchange (ETDEWEB)

    Korshunov, Aleksei D [Sobolev Institute of Mathematics, Siberian Branch of the Russian Academy of Sciences, Novosibirsk (Russian Federation)

    2012-02-28

    Boolean functions are among the fundamental objects of discrete mathematics, especially in those of its subdisciplines which fall under mathematical logic and mathematical cybernetics. The language of Boolean functions is convenient for describing the operation of many discrete systems such as contact networks, Boolean circuits, branching programs, and some others. An important parameter of discrete systems of this kind is their complexity. This characteristic has been actively investigated starting from Shannon's works. There is a large body of scientific literature presenting many fundamental results. The purpose of this survey is to give an account of the main results over the last sixty years related to the complexity of computation (realization) of Boolean functions by contact networks, Boolean circuits, and Boolean circuits without branching. Bibliography: 165 titles.

  1. Computational Unified Set Theory and Application

    Institute of Scientific and Technical Information of China (English)

    Zhang Jiang; Li Xuewei; He Zhongxiong

    2006-01-01

    The computational unified set model (CUSM) as the latest progress of Unified Set theory is introduced in this paper. The model combines unified set theory, information granule, complex adaptive system and cognitive science to present a new approach to simulate the cognition of human beings that can be viewed as the evolutionary process through the automatic learning from data sets. The information granule, which is the unit of cognition in CUSM, can be synthesized and created by the basic operators. It also can form the granule network by linking with other granules. With the learning from database, the system can evolve under the pressure of selection. As the adaptive results, fuzzy sets, vague sets and rough sets, etc can emerge out spontaneously. The CUSM answers the question of the origin of the uncertainties in thinking process described by unified set theory, that is due to the emergent properties of a holistic system of multiple cognitive units. And also the CUSM creates a dynamic model that can adapt to the environment. As a result, the "closed world" limitation in machine learning may be broken. The paper also discusses the applications of CUSM in rules discovery, problem solving, clustering analysis and data mining etc. The main features of the model comparing with the classical approaches toward those problems are its adaptability, flexibility and robustness but not accuracy.

  2. Characterization of the high-pressure structural transition and thermodynamic properties in sodium chloride: a computational investigation on the basis of the density functional theory.

    Science.gov (United States)

    Lu, Cheng; Kuang, Xiao-Yu; Zhu, Qin-Sheng

    2008-11-06

    Using first-principles calculations, the elastic constants, the thermodynamic properties, and the structural phase transition between the B1 (rocksalt) and the B2 (cesium chloride) phases of NaCl are investigated by means of the pseudopotential plane-waves method. The calculations are performed within the generalized gradient approximation to density functional theory with the Perdew-Burke-Ernzerhof exchange-correlation functional. On the basis of the third-order Birch-Murnaghan equation of states, the transition pressure Pt between the B1 phase and the B2 phase of NaCl is determined. The calculated values are generally speaking in good agreement with experiments and with similar theoretical calculations. From the theoretical calculations, the shear modulus, Young's modulus, rigidity modulus, and Poisson's ratio of NaCl are derived. According to the quasi-harmonic Debye model, we estimated the Debye temperature of NaCl from the average sound velocity. Moreover, the pressure derivatives of elastic constants, partial differentialC11/partial differentialP, partial differentialC12/partial differentialP, partial differentialC44/partial differentialP, partial differentialS11/partial differential P, partial differentialS12/partial differentialP, and partial differentialS44/partial differentialP, for NaCl crystal are investigated for the first time. This is a quantitative theoretical prediction of the elastic and thermodynamic properties of NaCl, and it still awaits experimental confirmation.

  3. Neural Computation and the Computational Theory of Cognition

    Science.gov (United States)

    Piccinini, Gualtiero; Bahar, Sonya

    2013-01-01

    We begin by distinguishing computationalism from a number of other theses that are sometimes conflated with it. We also distinguish between several important kinds of computation: computation in a generic sense, digital computation, and analog computation. Then, we defend a weak version of computationalism--neural processes are computations in the…

  4. Theory, computation, and application of exponential splines

    Science.gov (United States)

    Mccartin, B. J.

    1981-01-01

    A generalization of the semiclassical cubic spline known in the literature as the exponential spline is discussed. In actuality, the exponential spline represents a continuum of interpolants ranging from the cubic spline to the linear spline. A particular member of this family is uniquely specified by the choice of certain tension parameters. The theoretical underpinnings of the exponential spline are outlined. This development roughly parallels the existing theory for cubic splines. The primary extension lies in the ability of the exponential spline to preserve convexity and monotonicity present in the data. Next, the numerical computation of the exponential spline is discussed. A variety of numerical devices are employed to produce a stable and robust algorithm. An algorithm for the selection of tension parameters that will produce a shape preserving approximant is developed. A sequence of selected curve-fitting examples are presented which clearly demonstrate the advantages of exponential splines over cubic splines.

  5. Chemistry by Way of Density Functional Theory

    Science.gov (United States)

    Bauschlicher, Charles W., Jr.; Ricca, Alessandra; Partridge, Harry; Langohff, Stephen R.; Arnold, James O. (Technical Monitor)

    1996-01-01

    In this work we demonstrate that density functional theory (DFT) methods make an important contribution to understanding chemical systems and are an important additional method for the computational chemist. We report calibration calculations obtained with different functionals for the 55 G2 molecules to justify our selection of the B3LYP functional. We show that accurate geometries and vibrational frequencies obtained at the B3LYP level can be combined with traditional methods to simplify the calculation of accurate heats of formation. We illustrate the application of the B3LYP approach to a variety of chemical problems from the vibrational frequencies of polycyclic aromatic hydrocarbons to transition metal systems. We show that the B3LYP method typically performs better than the MP2 method at a significantly lower computational cost. Thus the B3LYP method allows us to extend our studies to much larger systems while maintaining a high degree of accuracy. We show that for transition metal systems, the B3LYP bond energies are typically of sufficient accuracy that they can be used to explain experimental trends and even differentiate between different experimental values. We show that for boron clusters the B3LYP energetics are not as good as for many of the other systems presented, but even in this case the B3LYP approach is able to help understand the experimental trends.

  6. Extended screened exchange functional derived from transcorrelated density functional theory

    Science.gov (United States)

    Umezawa, Naoto

    2017-09-01

    We propose a new formulation of the correlation energy functional derived from the transcorrelated method in use in density functional theory (TC-DFT). An effective Hamiltonian, HTC, is introduced by a similarity transformation of a many-body Hamiltonian, H , with respect to a complex function F: HTC=1/F H F . It is proved that an expectation value of HTC for a normalized single Slater determinant, Dn, corresponds to the total energy: E [n ] = ⟨Ψn|H |Ψn ⟩ /⟨Ψn|Ψn ⟩ = ⟨Dn|HTC|Dn ⟩ under the two assumptions: (1) The electron density n (r ) associated with a trial wave function Ψn = DnF is v -representable and (2) Ψn and Dn give rise to the same electron density n (r ). This formulation, therefore, provides an alternative expression of the total energy that is useful for the development of novel correlation energy functionals. By substituting a specific function for F, we successfully derived a model correlation energy functional, which resembles the functional form of the screened exchange method. The proposed functional, named the extended screened exchange (ESX) functional, is described within two-body integrals and is parametrized for a numerically exact correlation energy of the homogeneous electron gas. The ESX functional does not contain any ingredients of (semi-)local functionals and thus is totally free from self-interactions. The computational cost for solving the self-consistent-field equation is comparable to that of the Hartree-Fock method. We apply the ESX functional to electronic structure calculations for a solid silicon, H- ion, and small atoms. The results demonstrate that the TC-DFT formulation is promising for the systematic improvement of the correlation energy functional.

  7. Psychologic theories in functional neurologic disorders.

    Science.gov (United States)

    Carson, A; Ludwig, L; Welch, K

    2017-01-01

    In this chapter we review key psychologic theories that have been mooted as possible explanations for the etiology of functional neurologic symptoms, conversion disorder, and hysteria. We cover Freudian psychoanalysis and later object relations and attachment theories, social theories, illness behavior, classic and operant conditioning, social learning theory, self-regulation theory, cognitive-behavioral theories, and mindfulness. Dissociation and modern cognitive neuroscience theories are covered in other chapters in this series and, although of central importance, are omitted from this chapter. Our aim is an overview with the emphasis on breadth of coverage rather than depth.

  8. Normal Functions as a New Way of Defining Computable Functions

    Directory of Open Access Journals (Sweden)

    Leszek Dubiel

    2004-01-01

    Full Text Available Report sets new method of defining computable functions. This is formalization of traditional function descriptions, so it allows to define functions in very intuitive way. Discovery of Ackermann function proved that not all functions that can be easily computed can be so easily described with Hilbert's system of recursive functions. Normal functions lack this disadvantage.

  9. Normal Functions As A New Way Of Defining Computable Functions

    Directory of Open Access Journals (Sweden)

    Leszek Dubiel

    2004-01-01

    Full Text Available Report sets new method of defining computable functions. This is formalization of traditional function descriptions, so it allows to define functions in very intuitive way. Discovery of Ackermann function proved that not all functions that can be easily computed can be so easily described with Hilbert’s system of recursive functions. Normal functions lack this disadvantage.

  10. Distributed Function Computation in Asymmetric Communication Scenarios

    CERN Document Server

    Agnihotri, Samar

    2009-01-01

    We consider the distributed function computation problem in asymmetric communication scenarios, where the sink computes some deterministic function of the data split among N correlated informants. The distributed function computation problem is addressed as a generalization of distributed source coding (DSC) problem. We are mainly interested in minimizing the number of informant bits required, in the worst-case, to allow the sink to exactly compute the function. We provide a constructive solution for this in terms of an interactive communication protocol and prove its optimality. The proposed protocol also allows us to compute the worst-case achievable rate-region for the computation of any function. We define two classes of functions: lossy and lossless. We show that, in general, the lossy functions can be computed at the sink with fewer number of informant bits than the DSC problem, while computation of the lossless functions requires as many informant bits as the DSC problem.

  11. Density functional theory in the solid state.

    Science.gov (United States)

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

    2014-03-13

    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.

  12. Metacognition: computation, biology and function

    Science.gov (United States)

    Fleming, Stephen M.; Dolan, Raymond J.; Frith, Christopher D.

    2012-01-01

    Many complex systems maintain a self-referential check and balance. In animals, such reflective monitoring and control processes have been grouped under the rubric of metacognition. In this introductory article to a Theme Issue on metacognition, we review recent and rapidly progressing developments from neuroscience, cognitive psychology, computer science and philosophy of mind. While each of these areas is represented in detail by individual contributions to the volume, we take this opportunity to draw links between disciplines, and highlight areas where further integration is needed. Specifically, we cover the definition, measurement, neurobiology and possible functions of metacognition, and assess the relationship between metacognition and consciousness. We propose a framework in which level of representation, order of behaviour and access consciousness are orthogonal dimensions of the conceptual landscape. PMID:22492746

  13. Metacognition: computation, biology and function.

    Science.gov (United States)

    Fleming, Stephen M; Dolan, Raymond J; Frith, Christopher D

    2012-05-19

    Many complex systems maintain a self-referential check and balance. In animals, such reflective monitoring and control processes have been grouped under the rubric of metacognition. In this introductory article to a Theme Issue on metacognition, we review recent and rapidly progressing developments from neuroscience, cognitive psychology, computer science and philosophy of mind. While each of these areas is represented in detail by individual contributions to the volume, we take this opportunity to draw links between disciplines, and highlight areas where further integration is needed. Specifically, we cover the definition, measurement, neurobiology and possible functions of metacognition, and assess the relationship between metacognition and consciousness. We propose a framework in which level of representation, order of behaviour and access consciousness are orthogonal dimensions of the conceptual landscape.

  14. Theories of Learning and Computer-Mediated Instructional Technologies.

    Science.gov (United States)

    Hung, David

    2001-01-01

    Describes four major models of learning: behaviorism, cognitivism, constructivism, and social constructivism. Discusses situated cognition; differences between learning theories and instructional approaches; and how computer-mediated technologies can be integrated with learning theories. (LRW)

  15. Theories of Learning and Computer-Mediated Instructional Technologies.

    Science.gov (United States)

    Hung, David

    2001-01-01

    Describes four major models of learning: behaviorism, cognitivism, constructivism, and social constructivism. Discusses situated cognition; differences between learning theories and instructional approaches; and how computer-mediated technologies can be integrated with learning theories. (LRW)

  16. A computational theory of visual receptive fields.

    Science.gov (United States)

    Lindeberg, Tony

    2013-12-01

    A receptive field constitutes a region in the visual field where a visual cell or a visual operator responds to visual stimuli. This paper presents a theory for what types of receptive field profiles can be regarded as natural for an idealized vision system, given a set of structural requirements on the first stages of visual processing that reflect symmetry properties of the surrounding world. These symmetry properties include (i) covariance properties under scale changes, affine image deformations, and Galilean transformations of space-time as occur for real-world image data as well as specific requirements of (ii) temporal causality implying that the future cannot be accessed and (iii) a time-recursive updating mechanism of a limited temporal buffer of the past as is necessary for a genuine real-time system. Fundamental structural requirements are also imposed to ensure (iv) mutual consistency and a proper handling of internal representations at different spatial and temporal scales. It is shown how a set of families of idealized receptive field profiles can be derived by necessity regarding spatial, spatio-chromatic, and spatio-temporal receptive fields in terms of Gaussian kernels, Gaussian derivatives, or closely related operators. Such image filters have been successfully used as a basis for expressing a large number of visual operations in computer vision, regarding feature detection, feature classification, motion estimation, object recognition, spatio-temporal recognition, and shape estimation. Hence, the associated so-called scale-space theory constitutes a both theoretically well-founded and general framework for expressing visual operations. There are very close similarities between receptive field profiles predicted from this scale-space theory and receptive field profiles found by cell recordings in biological vision. Among the family of receptive field profiles derived by necessity from the assumptions, idealized models with very good qualitative

  17. Non-perturbative Nekrasov partition function from string theory

    Energy Technology Data Exchange (ETDEWEB)

    Antoniadis, I., E-mail: ignatios.antoniadis@cern.ch [Department of Physics, CERN – Theory Division, CH-1211 Geneva 23 (Switzerland); Florakis, I., E-mail: florakis@mppmu.mpg.de [Max-Planck-Institut für Physik, Werner-Heisenberg-Institut, 80805 München (Germany); Hohenegger, S., E-mail: stefan.hohenegger@cern.ch [Department of Physics, CERN – Theory Division, CH-1211 Geneva 23 (Switzerland); Narain, K.S., E-mail: narain@ictp.trieste.it [High Energy Section, The Abdus Salam International Center for Theoretical Physics, Strada Costiera, 11-34014 Trieste (Italy); Zein Assi, A., E-mail: zeinassi@cern.ch [Department of Physics, CERN – Theory Division, CH-1211 Geneva 23 (Switzerland); Centre de Physique Théorique (UMR CNRS 7644), Ecole Polytechnique, 91128 Palaiseau (France)

    2014-03-15

    We calculate gauge instanton corrections to a class of higher derivative string effective couplings introduced in [1]. We work in Type I string theory compactified on K3×T{sup 2} and realise gauge instantons in terms of D5-branes wrapping the internal space. In the field theory limit we reproduce the deformed ADHM action on a general Ω-background from which one can compute the non-perturbative gauge theory partition function using localisation. This is a non-perturbative extension of [1] and provides further evidence for our proposal of a string theory realisation of the Ω-background.

  18. Graph Zeta function and gauge theories

    Science.gov (United States)

    He, Yang-Hui

    2011-03-01

    Along the recently trodden path of studying certain number theoretic properties of gauge theories, especially supersymmetric theories whose vacuum manifolds are non-trivial, we investigate Ihara's Graph Zeta Function for large classes of quiver theories and periodic tilings by bi-partite graphs. In particular, we examine issues such as the spectra of the adjacency and whether the gauge theory satisfies the strong and weak versions of the graph theoretical analogue of the Riemann Hypothesis.

  19. Elements of quantum computing history, theories and engineering applications

    CERN Document Server

    Akama, Seiki

    2015-01-01

    A quantum computer is a computer based on a computational model which uses quantum mechanics, which is a subfield of physics to study phenomena at the micro level. There has been a growing interest on quantum computing in the 1990's, and some quantum computers at the experimental level were recently implemented. Quantum computers enable super-speed computation, and can solve some important problems whose solutions were regarded impossible or intractable with traditional computers. This book provides a quick introduction to quantum computing for readers who have no backgrounds of both theory of computation and quantum mechanics. “Elements of Quantum Computing” presents the history, theories, and engineering applications of quantum computing. The book is suitable to computer scientists, physicist, and software engineers.

  20. Density functional theory in quantum chemistry

    CERN Document Server

    Tsuneda, Takao

    2014-01-01

    This book examines density functional theory based on the foundation of quantum chemistry. Unconventional in approach, it reviews basic concepts, then describes the physical meanings of state-of-the-art exchange-correlation functionals and their corrections.

  1. International Conference on Frontiers of Intelligent Computing : Theory and Applications

    CERN Document Server

    Bhateja, Vikrant; Udgata, Siba; Pattnaik, Prasant

    2017-01-01

    The book is a collection of high-quality peer-reviewed research papers presented at International Conference on Frontiers of Intelligent Computing: Theory and applications (FICTA 2016) held at School of Computer Engineering, KIIT University, Bhubaneswar, India during 16 – 17 September 2016. The book presents theories, methodologies, new ideas, experiences and applications in all areas of intelligent computing and its applications to various engineering disciplines like computer science, electronics, electrical and mechanical engineering.

  2. 12th International Conference on Computer Graphics Theory and Applications

    CERN Document Server

    2017-01-01

    The International Conference on Computer Graphics Theory and Applications aims at becoming a major point of contact between researchers, engineers and practitioners in Computer Graphics. The conference will be structured along five main tracks, covering different aspects related to Computer Graphics, from Modelling to Rendering, including Animation, Interactive Environments and Social Agents In Computer Graphics.

  3. Semilocal density functional theory with correct surface asymptotics

    Science.gov (United States)

    Constantin, Lucian A.; Fabiano, Eduardo; Pitarke, J. M.; Della Sala, Fabio

    2016-03-01

    Semilocal density functional theory is the most used computational method for electronic structure calculations in theoretical solid-state physics and quantum chemistry of large systems, providing good accuracy with a very attractive computational cost. Nevertheless, because of the nonlocality of the exchange-correlation hole outside a metal surface, it was always considered inappropriate to describe the correct surface asymptotics. Here, we derive, within the semilocal density functional theory formalism, an exact condition for the imagelike surface asymptotics of both the exchange-correlation energy per particle and potential. We show that this condition can be easily incorporated into a practical computational tool, at the simple meta-generalized-gradient approximation level of theory. Using this tool, we also show that the Airy-gas model exhibits asymptotic properties that are closely related to those at metal surfaces. This result highlights the relevance of the linear effective potential model to the metal surface asymptotics.

  4. Computing Functions by Approximating the Input

    Science.gov (United States)

    Goldberg, Mayer

    2012-01-01

    In computing real-valued functions, it is ordinarily assumed that the input to the function is known, and it is the output that we need to approximate. In this work, we take the opposite approach: we show how to compute the values of some transcendental functions by approximating the input to these functions, and obtaining exact answers for their…

  5. A molecular density functional theory to study solvation in water

    CERN Document Server

    Jeanmairet, Guillaume

    2014-01-01

    A classical density functional theory is applied to study solvation of solutes in water. An approx- imate form of the excess functional is proposed for water. This functional requires the knowledge of pure solvent direct correlation functions. Those functions can be computed by using molecular simulations such as molecular dynamic or Monte Carlo. It is also possible to use functions that have been determined experimentally. The functional minimization gives access to the solvation free energy and to the equilibrium solvent density. Some correction to the functional are also proposed to get the proper tetrahedral order of solvent molecules around a charged solute and to reproduce the correct long range hydrophobic behavior of big apolar solutes. To proceed the numerical minimization of the functional, the theory has been discretized on two tridimensional grids, one for the space coordinates, the other for the angular coordinates, in a functional minimization code written in modern Fortran, mdft. This program i...

  6. Correlation functions in theories with Lifshitz scaling

    CERN Document Server

    Keranen, Ville; Szepietowski, Phillip; Thorlacius, Larus

    2016-01-01

    The 2+1 dimensional quantum Lifshitz model can be generalised to a class of higher dimensional free field theories that exhibit Lifshitz scaling. When the dynamical critical exponent equals the number of spatial dimensions, equal time correlation functions of scaling operators in the generalised quantum Lifshitz model are given by a d-dimensional higher-derivative conformal field theory. Autocorrelation functions in the generalised quantum Lifshitz model in any number of dimensions can on the other hand be expressed in terms of autocorrelation functions of a two-dimensional conformal field theory. This also holds for autocorrelation functions in a strongly coupled Lifshitz field theory with a holographic dual of Einstein-Maxwell-dilaton type. The map to a two-dimensional conformal field theory extends to autocorrelation functions in thermal states and out- of-equilbrium states preserving symmetry under spatial translations and rotations in both types of Lifshitz models. Furthermore, the spectrum of quasinorma...

  7. Designs 2002 further computational and constructive design theory

    CERN Document Server

    2003-01-01

    This volume is a sequel to the 1996 compilation, Computational and Constructive Design Theory. It contains research papers and surveys of recent research work on two closely related aspects of the study of combinatorial designs: design construction and computer-aided study of designs. Audience: This volume is suitable for researchers in the theory of combinatorial designs

  8. Gravothermal Star Clusters - Theory and Computer Modelling

    Science.gov (United States)

    Spurzem, Rainer

    2010-11-01

    In the George Darwin lecture, delivered to the British Royal Astronomical Society in 1960 by Viktor A. Ambartsumian he wrote on the evolution of stellar systems that it can be described by the "dynamic evolution of a gravitating gas" complemented by "a statistical description of the changes in the physical states of stars". This talk will show how this physical concept has inspired theoretical modeling of star clusters in the following decades up to the present day. The application of principles of thermodynamics shows, as Ambartsumian argued in his 1960 lecture, that there is no stable state of equilibrium of a gravitating star cluster. The trend to local thermodynamic equilibrium is always disturbed by escaping stars (Ambartsumian), as well as by gravothermal and gravogyro instabilities, as it was detected later. Here the state-of-the-art of modeling the evolution of dense stellar systems based on principles of thermodynamics and statistical mechanics (Fokker-Planck approximation) will be reviewed. Recent progress including rotation and internal correlations (primordial binaries) is presented. The models have also very successfully been used to study dense star clusters around massive black holes in galactic nuclei and even (in a few cases) relativistic supermassive dense objects in centres of galaxies (here again briefly touching one of the many research fields of V.A. Ambartsumian). For the modern present time of high-speed supercomputing, where we are tackling direct N-body simulations of star clusters, we will show that such direct modeling supports and proves the concept of the statistical models based on the Fokker-Planck theory, and that both theoretical concepts and direct computer simulations are necessary to support each other and make scientific progress in the study of star cluster evolution.

  9. Information theory in computer vision and pattern recognition

    CERN Document Server

    Escolano, Francisco; Bonev, Boyan

    2009-01-01

    Researchers are bringing information theory elements to the computer vision and pattern recognition (CVPR) arena. Among these elements there are measures (entropy, mutual information), principles (maximum entropy, minimax entropy) and theories (rate distortion theory, method of types). This book explores the latter elements.

  10. Optimizing Computer Assisted Instruction By Applying Principles of Learning Theory.

    Science.gov (United States)

    Edwards, Thomas O.

    The development of learning theory and its application to computer-assisted instruction (CAI) are described. Among the early theoretical constructs thought to be important are E. L. Thorndike's concept of learning connectisms, Neal Miller's theory of motivation, and B. F. Skinner's theory of operant conditioning. Early devices incorporating those…

  11. Particle conservation in dynamical density functional theory.

    Science.gov (United States)

    de Las Heras, Daniel; Brader, Joseph M; Fortini, Andrea; Schmidt, Matthias

    2016-06-22

    We present the exact adiabatic theory for the dynamics of the inhomogeneous density distribution of a classical fluid. Erroneous particle number fluctuations of dynamical density functional theory are absent, both for canonical and grand canonical initial conditions. We obtain the canonical free energy functional, which yields the adiabatic interparticle forces of overdamped Brownian motion. Using an exact and one of the most advanced approximate hard core free energy functionals, we obtain excellent agreement with simulations. The theory applies to finite systems in and out of equilibrium.

  12. Recursion theory computational aspects of definability

    CERN Document Server

    Chong, Chi Tat

    2015-01-01

    This monograph presents recursion theory from a generalized and largely global point of view. A major theme is the study of the structures of degrees arising from two key notions of reducibility, the Turing degrees and the hyperdegrees, using ideas and techniques beyond those of classical recursion theory. These include structure theory, hyperarithmetic determinacy and rigidity, basis theorems, independence results on Turing degrees, as well as applications to higher randomness.

  13. General degeneracy in density functional perturbation theory

    CERN Document Server

    Palenik, Mark C

    2016-01-01

    Degenerate perturbation theory from quantum mechanics is inadequate in density functional theory (DFT) because of nonlinearity in the Kohn-Sham potential. We develop the fully general degenerate perturbation theory for DFT without assuming that the degeneracy is required by symmetry. The resulting methodology is applied to the iron atom ground state in order to demonstrate the effects of degeneracy that appears both due to symmetry requirements and accidentally, between different representations of the symmetry group.

  14. First Theory Institute on Computational Differentiation

    Energy Technology Data Exchange (ETDEWEB)

    Bischof, C.H.; Griewank, A.; Khademi, P.M. [eds.

    1993-12-31

    Computational differentiation (CD) is concerned with tools, techniques, and mathematics for generating, with little human effort, efficient and accurate derivative codes from programs written in such computer languages as C and Fortran. The primary purposes of the meeting were to explore the deep complexity issues that lie at the heart of the computation of derivatives from computer programs and to provide a forum for brainstorming on future research directions, including the applications of automatic differentiation (AD) in scientific computing and the development of AD tools.

  15. Generating Functionals for Quantum Field Theories with Random Potentials

    CERN Document Server

    Jain, Mudit

    2015-01-01

    We consider generating functionals for computing correlators in quantum field theories with random potentials. Examples of such theories include condensed matter systems with quenched disorder (e.g. spin glass) or cosmological systems in context of the string theory landscape (e.g. cosmic inflation). We use the so-called replica trick to define two different generating functionals for calculating correlators of the quantum fields averaged over a given distribution of random potentials. The first generating functional is appropriate for calculating averaged (in-out) amplitudes and involves a single replica of fields, but the replica limit is taken to an (unphysical) negative one number of fields outside of the path integral. When the number of replicas is doubled the generating functional can also be used for calculating averaged probabilities (squared amplitudes) using the in-in construction. The second generating functional involves an infinite number of replicas, but can be used for calculating both in-out ...

  16. Nevanlinna theory of meromorphic functions on annuli

    Institute of Scientific and Technical Information of China (English)

    LUND; Mark

    2010-01-01

    In this survey paper, we discuss the recent development of Nevanlinna theory of meromorphic functions on annuli, which extends results in Nevanlinna theory in the complex plane or in a disk. In particular, we show that the approach taken on annuli is a unified treatment of functions meromorphic in the complex plane, a disk and an annulus. It allows one to obtain many results in the complex plane and in a disk as corollaries of our results in annuli.

  17. A Computational Theory of Visual Surface Interpolation.

    Science.gov (United States)

    1981-06-01

    first carefully consider the process by which the zero-crossing contours are generated. The Marr-Hildreth theory of edge detection [Mart and Ilildreth...Understanding Workshop, Palo Alto, Cal., 1979, 41-47. Hildreth. F.C Implementation of a theory of edge detection , M. Sc. Thesis, Dlepartment of...Francisco, 1981. Man’, D. and Hildreth, E.C. " Theory of edge detection ," Proc. R. Soc. Lond B 207 (1980), 187-217. Marr, D. and Nishihara, H.K

  18. Quantal density functional theory. 2. ed.

    Energy Technology Data Exchange (ETDEWEB)

    Sahni, Viraht

    2016-07-01

    This book is on quantal density functional theory (QDFT) which is a time-dependent local effective potential theory of the electronic structure of matter. The time-independent QDFT constitutes a special case. The 2{sup nd} edition describes the further development of the theory, and extends it to include the presence of an external magnetostatic field. The theory is based on the 'quantal Newtonian' second and first laws for the individual electron. These laws are in terms of 'classical' fields that pervade all space, and their quantal sources. The fields are separately representative of the electron correlations that must be accounted for in local potential theory. Recent developments show that irrespective of the type of external field the electrons are subject to, the only correlations beyond those due to the Pauli exclusion principle and Coulomb repulsion that need be considered are solely of the correlation-kinetic effects. Foundational to QDFT, the book describes Schroedinger theory from the new perspective of the single electron in terms of the 'quantal Newtonian' laws. Hohenberg-Kohn density functional theory (DFT), new understandings of the theory and its extension to the presence of an external uniform magnetostatic field are described. The physical interpretation via QDFT, in terms of electron correlations, of Kohn-Sham DFT, approximations to it and Slater theory are provided.

  19. Applications of large-scale density functional theory in biology

    Science.gov (United States)

    Cole, Daniel J.; Hine, Nicholas D. M.

    2016-10-01

    Density functional theory (DFT) has become a routine tool for the computation of electronic structure in the physics, materials and chemistry fields. Yet the application of traditional DFT to problems in the biological sciences is hindered, to a large extent, by the unfavourable scaling of the computational effort with system size. Here, we review some of the major software and functionality advances that enable insightful electronic structure calculations to be performed on systems comprising many thousands of atoms. We describe some of the early applications of large-scale DFT to the computation of the electronic properties and structure of biomolecules, as well as to paradigmatic problems in enzymology, metalloproteins, photosynthesis and computer-aided drug design. With this review, we hope to demonstrate that first principles modelling of biological structure-function relationships are approaching a reality.

  20. A nonlinear theory of generalized functions

    CERN Document Server

    1990-01-01

    This book provides a simple introduction to a nonlinear theory of generalized functions introduced by J.F. Colombeau, which gives a meaning to any multiplication of distributions. This theory extends from pure mathematics (it presents a faithful generalization of the classical theory of C? functions and provides a synthesis of most existing multiplications of distributions) to physics (it permits the resolution of ambiguities that appear in products of distributions), passing through the theory of partial differential equations both from the theoretical viewpoint (it furnishes a concept of weak solution of pde's leading to existence-uniqueness results in many cases where no distributional solution exists) and the numerical viewpoint (it introduces new and efficient methods developed recently in elastoplasticity, hydrodynamics and acoustics). This text presents basic concepts and results which until now were only published in article form. It is in- tended for mathematicians but, since the theory and applicati...

  1. Computing the effective action with the functional renormalization group

    Energy Technology Data Exchange (ETDEWEB)

    Codello, Alessandro [CP3-Origins and the Danish IAS University of Southern Denmark, Odense (Denmark); Percacci, Roberto [SISSA, Trieste (Italy); INFN, Sezione di Trieste, Trieste (Italy); Rachwal, Leslaw [Fudan University, Department of Physics, Center for Field Theory and Particle Physics, Shanghai (China); Tonero, Alberto [ICTP-SAIFR and IFT, Sao Paulo (Brazil)

    2016-04-15

    The ''exact'' or ''functional'' renormalization group equation describes the renormalization group flow of the effective average action Γ{sub k}. The ordinary effective action Γ{sub 0} can be obtained by integrating the flow equation from an ultraviolet scale k = Λ down to k = 0. We give several examples of such calculations at one-loop, both in renormalizable and in effective field theories. We reproduce the four-point scattering amplitude in the case of a real scalar field theory with quartic potential and in the case of the pion chiral Lagrangian. In the case of gauge theories, we reproduce the vacuum polarization of QED and of Yang-Mills theory. We also compute the two-point functions for scalars and gravitons in the effective field theory of scalar fields minimally coupled to gravity. (orig.)

  2. Fundamentals of the theory of computation principles and practice

    CERN Document Server

    Greenlaw, Raymond

    1998-01-01

    This innovative textbook presents the key foundational concepts for a one-semester undergraduate course in the theory of computation. It offers the most accessible and motivational course material available for undergraduate computer theory classes. Directed at undergraduates who may have difficulty understanding the relevance of the course to their future careers, the text helps make them more comfortable with the techniques required for the deeper study of computer science. The text motivates students by clarifying complex theory with many examples, exercises and detailed proofs.* This book

  3. Probability, statistics and queueing theory, with computer science applications

    CERN Document Server

    Allen, Arnold O

    1978-01-01

    Probability, Statistics, and Queueing Theory: With Computer Science Applications focuses on the use of statistics and queueing theory for the design and analysis of data communication systems, emphasizing how the theorems and theory can be used to solve practical computer science problems. This book is divided into three parts. The first part discusses the basic concept of probability, probability distributions commonly used in applied probability, and important concept of a stochastic process. Part II covers the discipline of queueing theory, while Part III deals with statistical inference. T

  4. Function theory for a beltrami algebra

    Directory of Open Access Journals (Sweden)

    B. A. Case

    1985-01-01

    Full Text Available Complex functions are investigated which are solutions of an elliptic system of partial differential equations associated with a real parameter function. The functions f associated with a particualr parameter function g on a domain D form a Beltrami algebra denoted by the pair (D,g and a function theory is developed in this algebra. A strong conformality property holds for all functions in a (D,g algebra. For g≡|z|=r the algebra (D,r is that of the analytic functions.

  5. Computing three-point functions for short operators

    Energy Technology Data Exchange (ETDEWEB)

    Bargheer, Till [School of Natural Sciences, The Institute for Advanced Study,Einstein Drive, Princeton, NJ 08540 (United States); DESY Theory Group, DESY Hamburg,Notkestraße 85, D-22603 Hamburg (Germany); Minahan, Joseph A.; Pereira, Raul [Department of Physics and Astronomy, Uppsala University,Box 520, SE-751 20 Uppsala (Sweden)

    2014-03-21

    We compute the three-point structure constants for short primary operators of N=4 super Yang-Mills theory to leading order in 1/√λ by mapping the problem to a flat-space string theory calculation. We check the validity of our procedure by comparing to known results for three chiral primaries. We then compute the three-point functions for any combination of chiral and non-chiral primaries, with the non-chiral primaries all dual to string states at the first massive level. Along the way we find many cancellations that leave us with simple expressions, suggesting that integrability is playing an important role.

  6. Computing three-point functions for short operators

    Energy Technology Data Exchange (ETDEWEB)

    Bargheer, Till [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Institute for Advanced Study, Princeton, NJ (United States). School of Natural Sciences; Minahan, Joseph A.; Pereira, Raul [Uppsala Univ. (Sweden). Dept. of Physics and Astronomy

    2013-11-15

    We compute the three-point structure constants for short primary operators of N=4 super Yang.Mills theory to leading order in 1/√(λ) by mapping the problem to a flat-space string theory calculation. We check the validity of our procedure by comparing to known results for three chiral primaries. We then compute the three-point functions for any combination of chiral and non-chiral primaries, with the non-chiral primaries all dual to string states at the first massive level. Along the way we find many cancellations that leave us with simple expressions, suggesting that integrability is playing an important role.

  7. Magnetic fields and density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Salsbury Jr., Freddie [Univ. of California, Berkeley, CA (United States)

    1999-02-01

    A major focus of this dissertation is the development of functionals for the magnetic susceptibility and the chemical shielding within the context of magnetic field density functional theory (BDFT). These functionals depend on the electron density in the absence of the field, which is unlike any other treatment of these responses. There have been several advances made within this theory. The first of which is the development of local density functionals for chemical shieldings and magnetic susceptibilities. There are the first such functionals ever proposed. These parameters have been studied by constructing functionals for the current density and then using the Biot-Savart equations to obtain the responses. In order to examine the advantages and disadvantages of the local functionals, they were tested numerically on some small molecules.

  8. A multiconfigurational hybrid density-functional theory

    DEFF Research Database (Denmark)

    Sharkas, Kamal; Savin, Andreas; Jensen, Hans Jørgen Aagaard

    2012-01-01

    We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the electron-electron interaction. This gives a straightforward extension ...

  9. A multiconfigurational hybrid density-functional theory

    DEFF Research Database (Denmark)

    Sharkas, Kamal; Savin, Andreas; Jensen, Hans Jørgen Aagaard

    2012-01-01

    We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the electron-electron interaction. This gives a straightforward extension ...

  10. Abstraction/Representation Theory for heterotic physical computing.

    Science.gov (United States)

    Horsman, D C

    2015-07-28

    We give a rigorous framework for the interaction of physical computing devices with abstract computation. Device and program are mediated by the non-logical representation relation; we give the conditions under which representation and device theory give rise to commuting diagrams between logical and physical domains, and the conditions for computation to occur. We give the interface of this new framework with currently existing formal methods, showing in particular its close relationship to refinement theory, and the implications for questions of meaning and reference in theoretical computer science. The case of hybrid computing is considered in detail, addressing in particular the example of an Internet-mediated social machine, and the abstraction/representation framework used to provide a formal distinction between heterotic and hybrid computing. This forms the basis for future use of the framework in formal treatments of non-standard physical computers.

  11. Hazard function theory for nonstationary natural hazards

    Science.gov (United States)

    Read, Laura K.; Vogel, Richard M.

    2016-04-01

    Impact from natural hazards is a shared global problem that causes tremendous loss of life and property, economic cost, and damage to the environment. Increasingly, many natural processes show evidence of nonstationary behavior including wind speeds, landslides, wildfires, precipitation, streamflow, sea levels, and earthquakes. Traditional probabilistic analysis of natural hazards based on peaks over threshold (POT) generally assumes stationarity in the magnitudes and arrivals of events, i.e., that the probability of exceedance of some critical event is constant through time. Given increasing evidence of trends in natural hazards, new methods are needed to characterize their probabilistic behavior. The well-developed field of hazard function analysis (HFA) is ideally suited to this problem because its primary goal is to describe changes in the exceedance probability of an event over time. HFA is widely used in medicine, manufacturing, actuarial statistics, reliability engineering, economics, and elsewhere. HFA provides a rich theory to relate the natural hazard event series (X) with its failure time series (T), enabling computation of corresponding average return periods, risk, and reliabilities associated with nonstationary event series. This work investigates the suitability of HFA to characterize nonstationary natural hazards whose POT magnitudes are assumed to follow the widely applied generalized Pareto model. We derive the hazard function for this case and demonstrate how metrics such as reliability and average return period are impacted by nonstationarity and discuss the implications for planning and design. Our theoretical analysis linking hazard random variable X with corresponding failure time series T should have application to a wide class of natural hazards with opportunities for future extensions.

  12. Computational constraints in cognitive theories of forgetting.

    Science.gov (United States)

    Ecker, Ullrich K H; Lewandowsky, Stephan

    2012-01-01

    This article highlights some of the benefits of computational modeling for theorizing in cognition. We demonstrate how computational models have been used recently to argue that (1) forgetting in short-term memory is based on interference not decay, (2) forgetting in list-learning paradigms is more parsimoniously explained by a temporal distinctiveness account than by various forms of consolidation, and (3) intrusion asymmetries that appear when information is learned in different contexts can be explained by temporal context reinstatement rather than labilization and reconsolidation processes.

  13. Computational constraints in cognitive theories of forgetting

    Directory of Open Access Journals (Sweden)

    Ullrich eEcker

    2012-10-01

    Full Text Available This article highlights some of the benefits of computational modeling for theorizing in cognition. We demonstrate how computational models have been used recently to argue that (1 forgetting in short-term memory is based on interference not decay, (2 forgetting in list-learning paradigms is more parsimoniously explained by a temporal distinctiveness account than by various forms of consolidation, and (3 intrusion asymmetries that appear when information is learned in different contexts can be explained by temporal context reinstatement rather than labilization and reconsolidation processes.

  14. Theory of automata, formal languages and computation

    CERN Document Server

    Xavier, SPE

    2004-01-01

    This book is aimed at providing an introduction to the basic models of computability to the undergraduate students. This book is devoted to Finite Automata and their properties. Pushdown Automata provides a class of models and enables the analysis of context-free languages. Turing Machines have been introduced and the book discusses computability and decidability. A number of problems with solutions have been provided for each chapter. A lot of exercises have been given with hints/answers to most of these tutorial problems.

  15. Introduction to lattice theory with computer science applications

    CERN Document Server

    Garg, Vijay K

    2015-01-01

    A computational perspective on partial order and lattice theory, focusing on algorithms and their applications This book provides a uniform treatment of the theory and applications of lattice theory. The applications covered include tracking dependency in distributed systems, combinatorics, detecting global predicates in distributed systems, set families, and integer partitions. The book presents algorithmic proofs of theorems whenever possible. These proofs are written in the calculational style advocated by Dijkstra, with arguments explicitly spelled out step by step. The author's intent

  16. Generalized functions, volume 6 representation theory and automorphic functions

    CERN Document Server

    Gel′fand, I M; Pyatetskii-Shapiro, I I

    2016-01-01

    The first systematic theory of generalized functions (also known as distributions) was created in the early 1950s, although some aspects were developed much earlier, most notably in the definition of the Green's function in mathematics and in the work of Paul Dirac on quantum electrodynamics in physics. The six-volume collection, Generalized Functions, written by I. M. Gel′fand and co-authors and published in Russian between 1958 and 1966, gives an introduction to generalized functions and presents various applications to analysis, PDE, stochastic processes, and representation theory. The unif

  17. Liouville theory Ward identities for generating functional and modular geometry

    CERN Document Server

    Takhtajan, L A

    1994-01-01

    We continue the study of quantum Liouville theory through Polyakov's functional integral \\cite{Pol1,Pol2}, started in \\cite{T1}. We derive the perturbation expansion for Schwinger's generating functional for connected multi-point correlation functions involving stress-energy tensor, give the "dynamical" proof of the Virasoro symmetry of the theory and compute the value of the central charge, confirming previous calculation in \\cite{T1}. We show that conformal Ward identities for these correlation functions contain such basic facts from Kähler geometry of moduli spaces of Riemann surfaces, as relation between accessory parameters for the Fuchsian uniformization, Liouville action and Eichler integrals, Kähler potential for the Weil-Petersson metric, and local index theorem. These results affirm the fundamental role, that universal Ward identities for the generating functional play in Friedan-Shenker modular geometry \\cite{FS}.

  18. Computers and Languages: Theory and Practice

    NARCIS (Netherlands)

    Nijholt, Antinus

    A global introduction to language technology and the areas of computer science where language technology plays a role. Surveyed in this volume are issueas related to the parsing problem in the fields of natural languages, programming languages, and formal languages. Throughout the book attention is

  19. Spectral theory and nonlinear functional analysis

    CERN Document Server

    Lopez-Gomez, Julian

    2001-01-01

    This Research Note addresses several pivotal problems in spectral theory and nonlinear functional analysis in connection with the analysis of the structure of the set of zeroes of a general class of nonlinear operators. It features the construction of an optimal algebraic/analytic invariant for calculating the Leray-Schauder degree, new methods for solving nonlinear equations in Banach spaces, and general properties of components of solutions sets presented with minimal use of topological tools. The author also gives several applications of the abstract theory to reaction diffusion equations and systems.The results presented cover a thirty-year period and include recent, unpublished findings of the author and his coworkers. Appealing to a broad audience, Spectral Theory and Nonlinear Functional Analysis contains many important contributions to linear algebra, linear and nonlinear functional analysis, and topology and opens the door for further advances.

  20. Spin in Density-Functional Theory

    CERN Document Server

    Jacob, Christoph R; 10.1002/qua.24309

    2012-01-01

    The accurate description of open-shell molecules, in particular of transition metal complexes and clusters, is still an important challenge for quantum chemistry. While density-functional theory (DFT) is widely applied in this area, the sometimes severe limitations of its currently available approximate realizations often preclude its application as a predictive theory. Here, we review the foundations of DFT applied to open-shell systems, both within the nonrelativistic and the relativistic framework. In particular, we provide an in-depth discussion of the exact theory, with a focus on the role of the spin density and possibilities for targeting specific spin states. It turns out that different options exist for setting up Kohn-Sham DFT schemes for open-shell systems, which imply different definitions of the exchange-correlation energy functional and lead to different exact conditions on this functional. Finally, we suggest some possible directions for future developments.

  1. Dual Field Theories of Quantum Computation

    CERN Document Server

    Vanchurin, Vitaly

    2016-01-01

    Given two quantum states of $N$ q-bits we are interested to find the shortest quantum circuit consisting of only one- and two- q-bit gates that would transfer one state into another. We call it the quantum maze problem for the reasons described in the paper. We argue that in a large $N$ limit the quantum maze problem is equivalent to the problem of finding a semiclassical trajectory of some lattice field theory (the dual theory) on an $N+1$ dimensional space-time with geometrically flat, but topologically compact spatial slices. The spatial fundamental domain is an $N$ dimensional hyper-rhombohedron, and the temporal direction describes transitions from an arbitrary initial state to an arbitrary target state. We first consider a complex Klein-Gordon field theory and argue that it can only be used to study the shortest quantum circuits which do not involve generators composed of tensor products of multiple Pauli $Z$ matrices. Since such situation is not generic we call it the $Z$-problem. On the dual field the...

  2. Variation Theory Applied to Students' Conceptions of Computer Programming

    Science.gov (United States)

    Thune, Michael; Eckerdal, Anna

    2009-01-01

    The present work has its focus on university-level engineering education students that do not intend to major in computer science but still have to take a mandatory programming course. Phenomenography and variation theory are applied to empirical data from a study of students' conceptions of computer programming. A phenomenographic outcome space…

  3. Computer-Based Integrated Learning Systems: Research and Theory.

    Science.gov (United States)

    Hativa, Nira, Ed.; Becker, Henry Jay, Ed.

    1994-01-01

    The eight chapters of this theme issue discuss recent research and theory concerning computer-based integrated learning systems. Following an introduction about their theoretical background and current use in schools, the effects of using computer-based integrated learning systems in the elementary school classroom are considered. (SLD)

  4. Connection formula for thermal density functional theory

    CERN Document Server

    Pribram-Jones, Aurora

    2015-01-01

    The adiabatic connection formula of ground-state density functional theory relates the correlation energy to a coupling-constant integral over a purely potential contribution, and is widely used to understand and improve approximations. The corresponding formula for thermal density functional theory is cast as an integral over temperatures instead, ranging upwards from the system's physical temperature to infinite temperatures. Several formulas yield one component of the thermal correlation free energy in terms of another, many of which can be expressed either in terms of temperature- or coupling-constant integration. We illustrate with the uniform electron gas.

  5. Computational hemodynamics theory, modelling and applications

    CERN Document Server

    Tu, Jiyuan; Wong, Kelvin Kian Loong

    2015-01-01

    This book discusses geometric and mathematical models that can be used to study fluid and structural mechanics in the cardiovascular system.  Where traditional research methodologies in the human cardiovascular system are challenging due to its invasive nature, several recent advances in medical imaging and computational fluid and solid mechanics modelling now provide new and exciting research opportunities. This emerging field of study is multi-disciplinary, involving numerical methods, computational science, fluid and structural mechanics, and biomedical engineering. Certainly any new student or researcher in this field may feel overwhelmed by the wide range of disciplines that need to be understood. This unique book is one of the first to bring together knowledge from multiple disciplines, providing a starting point to each of the individual disciplines involved, attempting to ease the steep learning curve. This book presents elementary knowledge on the physiology of the cardiovascular system; basic knowl...

  6. Computing the scattering properties of participating media using Lorenz-Mie theory

    DEFF Research Database (Denmark)

    Frisvad, Jeppe Revall; Christensen, Niels Jørgen; Jensen, Henrik Wann

    2007-01-01

    This paper introduces a theoretical model for computing the scattering properties of participating media and translucent materials. The model takes as input a description of the components of a medium and computes all the parameters necessary to render it. These parameters are the extinction...... and scattering coefficients, the phase function, and the index of refraction. Our theory is based on a robust generalization of the Lorenz-Mie theory. Previous models using Lorenz-Mie theory have been limited to non-absorbing media with spherical particles such as paints and clouds. Our generalized theory...... is capable of handling both absorbing host media and non-spherical particles, which significantly extends the classes of media and materials that can be modeled. We use the theory to compute optical properties for different types of ice and ocean water, and we derive a novel appearance model for milk...

  7. Dualities and Curved Space Partition Functions of Supersymmetric Theories

    Science.gov (United States)

    Agarwal, Prarit

    In this dissertation we discuss some conjectured dualities in supersymmetric field theories and provide non-trivial checks for these conjectures. A quick review of supersymmetry and related topics is provided in chapter 1. In chapter 2, we develop a method to identify the so called BPS states in the Hilbert space of a supersymmetric field theory (that preserves at least two real supercharges) on a generic curved space. As an application we obtain the superconformal index (SCI) of 4d theories. The large N SCI of quiver gauge theories has been previously noticed to factorize over the set of extremal BPS mesonic operators. In chapter 3, we reformulate this factorization in terms of the zigzag paths in the dimer model associated to the quiver and extend the factorization theorem of the index to include theories obtained from D-branes probing orbifold singularities. In chapter 4, we consider the dualities in two classes of 3 dimensional theories. The first class consist of dualities of certain necklace type Chern-Simons (CS) quiver gauge theories. A non trivial check of these dualities is provided by matching their squashed sphere partition functions. The second class consists of theories whose duals are described by a collection of free fields. In such cases, due to mixing between the superconformal R-symmetry and accidental symmetries, the matching of electric and magnetic partition functions is not straightforward. We provide a prescription to rectify this mismatch. In chapter 5, we consider some the N = 1 4d theories with orthogonal and symplectic gauge groups, arising from N = 1 preserving reduction of 6d theories on a Riemann surface. This construction allows us to dual descriptions of 4d theories. Some of the dual frames have no known Lagrangian description. We check the dualities by computing the anomaly coefficients and the superconformal indices. We also give a prescription to write the index of the theory obtained by reduction of 6d theories on a three

  8. Distributed Function Computation Under Privacy Constraints

    CERN Document Server

    Tyagi, Himanshu

    2012-01-01

    A set of terminals observe correlated data and seek to compute functions of the data using interactive public communication. At the same time, it is required that the value of a private function of the data remains concealed from an eavesdropper observing this communication. In general, the private function and the functions computed by the nodes can be all different. We show that a class of functions are securely computable if and only if the conditional entropy of data given the value of private function is greater than the least rate of interactive communication required for a related multiterminal source-coding task. A single-letter formula is provided for this rate in special cases.

  9. Invariant functionals in higher-spin theory

    Science.gov (United States)

    Vasiliev, M. A.

    2017-03-01

    A new construction for gauge invariant functionals in the nonlinear higher-spin theory is proposed. Being supported by differential forms closed by virtue of the higher-spin equations, invariant functionals are associated with central elements of the higher-spin algebra. In the on-shell AdS4 higher-spin theory we identify a four-form conjectured to represent the generating functional for 3d boundary correlators and a two-form argued to support charges for black hole solutions. Two actions for 3d boundary conformal higher-spin theory are associated with the two parity-invariant higher-spin models in AdS4. The peculiarity of the spinorial formulation of the on-shell AdS3 higher-spin theory, where the invariant functional is supported by a two-form, is conjectured to be related to the holomorphic factorization at the boundary. The nonlinear part of the star-product function F* (B (x)) in the higher-spin equations is argued to lead to divergencies in the boundary limit representing singularities at coinciding boundary space-time points of the factors of B (x), which can be regularized by the point splitting. An interpretation of the RG flow in terms of proposed construction is briefly discussed.

  10. Relativistic density functional theory for finite nuclei and neutron stars

    CERN Document Server

    Piekarewicz, J

    2015-01-01

    The main goal of the present contribution is a pedagogical introduction to the fascinating world of neutron stars by relying on relativistic density functional theory. Density functional theory provides a powerful--and perhaps unique--framework for the calculation of both the properties of finite nuclei and neutron stars. Given the enormous densities that may be reached in the core of neutron stars, it is essential that such theoretical framework incorporates from the outset the basic principles of Lorentz covariance and special relativity. After a brief historical perspective, we present the necessary details required to compute the equation of state of dense, neutron-rich matter. As the equation of state is all that is needed to compute the structure of neutron stars, we discuss how nuclear physics--particularly certain kind of laboratory experiments--can provide significant constrains on the behavior of neutron-rich matter.

  11. Opportunities for discovery: Theory and computation in Basic Energy Sciences

    Energy Technology Data Exchange (ETDEWEB)

    Harmon, Bruce; Kirby, Kate; McCurdy, C. William

    2005-01-11

    New scientific frontiers, recent advances in theory, and rapid increases in computational capabilities have created compelling opportunities for theory and computation to advance the scientific mission of the Office of Basic Energy Sciences (BES). The prospects for success in the experimental programs of BES will be enhanced by pursuing these opportunities. This report makes the case for an expanded research program in theory and computation in BES. The Subcommittee on Theory and Computation of the Basic Energy Sciences Advisory Committee was charged with identifying current and emerging challenges and opportunities for theoretical research within the scientific mission of BES, paying particular attention to how computing will be employed to enable that research. A primary purpose of the Subcommittee was to identify those investments that are necessary to ensure that theoretical research will have maximum impact in the areas of importance to BES, and to assure that BES researchers will be able to exploit the entire spectrum of computational tools, including leadership class computing facilities. The Subcommittee s Findings and Recommendations are presented in Section VII of this report.

  12. The Gaussian radial basis function method for plasma kinetic theory

    Science.gov (United States)

    Hirvijoki, E.; Candy, J.; Belli, E.; Embréus, O.

    2015-10-01

    Description of a magnetized plasma involves the Vlasov equation supplemented with the non-linear Fokker-Planck collision operator. For non-Maxwellian distributions, the collision operator, however, is difficult to compute. In this Letter, we introduce Gaussian Radial Basis Functions (RBFs) to discretize the velocity space of the entire kinetic system, and give the corresponding analytical expressions for the Vlasov and collision operator. Outlining the general theory, we also highlight the connection to plasma fluid theories, and give 2D and 3D numerical solutions of the non-linear Fokker-Planck equation. Applications are anticipated in both astrophysical and laboratory plasmas.

  13. Basic Methods for Computing Special Functions

    NARCIS (Netherlands)

    Gil, A.; Segura, J.; Temme, N.M.; Simos, T.E.

    2011-01-01

    This paper gives an overview of methods for the numerical evaluation of special functions, that is, the functions that arise in many problems from mathematical physics, engineering, probability theory, and other applied sciences. We consider in detail a selection of basic methods which are frequent

  14. Density functional theory across chemistry, physics and biology.

    Science.gov (United States)

    van Mourik, Tanja; Bühl, Michael; Gaigeot, Marie-Pierre

    2014-03-13

    The past decades have seen density functional theory (DFT) evolve from a rising star in computational quantum chemistry to one of its major players. This Theme Issue, which comes half a century after the publication of the Hohenberg-Kohn theorems that laid the foundations of modern DFT, reviews progress and challenges in present-day DFT research. Rather than trying to be comprehensive, this Theme Issue attempts to give a flavour of selected aspects of DFT.

  15. On computation of Hough functions

    Science.gov (United States)

    Wang, Houjun; Boyd, John P.; Akmaev, Rashid A.

    2016-04-01

    Hough functions are the eigenfunctions of the Laplace tidal equation governing fluid motion on a rotating sphere with a resting basic state. Several numerical methods have been used in the past. In this paper, we compare two of those methods: normalized associated Legendre polynomial expansion and Chebyshev collocation. Both methods are not widely used, but both have some advantages over the commonly used unnormalized associated Legendre polynomial expansion method. Comparable results are obtained using both methods. For the first method we note some details on numerical implementation. The Chebyshev collocation method was first used for the Laplace tidal problem by Boyd (1976) and is relatively easy to use. A compact MATLAB code is provided for this method. We also illustrate the importance and effect of including a parity factor in Chebyshev polynomial expansions for modes with odd zonal wave numbers.

  16. Density-functional theory of thermoelectric phenomena.

    Science.gov (United States)

    Eich, F G; Di Ventra, M; Vignale, G

    2014-05-16

    We introduce a nonequilibrium density-functional theory of local temperature and associated local energy density that is suited for the study of thermoelectric phenomena. The theory rests on a local temperature field coupled to the energy-density operator. We identify the excess-energy density, in addition to the particle density, as the basic variable, which is reproduced by an effective noninteracting Kohn-Sham system. A novel Kohn-Sham equation emerges featuring a time-dependent and spatially varying mass which represents local temperature variations. The adiabatic contribution to the Kohn-Sham potentials is related to the entropy viewed as a functional of the particle and energy density. Dissipation can be taken into account by employing linear response theory and the thermoelectric transport coefficients of the electron gas.

  17. Dictionary criticism and lexicographical function theory

    DEFF Research Database (Denmark)

    Tarp, Sven

    2017-01-01

    This contribution discusses dictionary criticism in the light of the function theory. It starts analyzing the objective of dictionary criticism and lists eight of the most important purposes with which criticism has been made by supporters of the function theory. It then discusses the two main...... types of dictionary criticism, namely criticism of other authors’ dictionaries and self-criticism of one’s own dictionaries. Based on this discussion, it proceeds to a definition of the concept of dictionary criticism which is above all considered a theory-based activity, the outcome of which may...... be expressed in texts belonging to various genres or even kept indoors depending on the specific purpose of the criticism. Moreover, the contribution discusses the various types of knowledge required to make a comprehensive criticism, the issues which may be criticized, the overall method applied...

  18. Teaching Density Functional Theory Through Experiential Learning

    Science.gov (United States)

    Narasimhan, Shobhana

    2015-09-01

    Today, quantum mechanical density functional theory is often the method of choice for performing accurate calculations on atomic, molecular and condensed matter systems. Here, I share some of my experiences in teaching the necessary basics of solid state physics, as well as the theory and practice of density functional theory, in a number of workshops held in developing countries over the past two decades. I discuss the advantages of supplementing the usual mathematically formal teaching methods, characteristic of graduate courses, with the use of visual imagery and analogies. I also describe a successful experiment we carried out, which resulted in a joint publication co-authored by 67 lecturers and students participating in a summer school.

  19. Density functional theory studies of etoricoxib

    Science.gov (United States)

    Sachdeva, Ritika; Kaur, Prabhjot; Singh, V. P.; Saini, G. S. S.

    2016-05-01

    Etoricoxib is a COX-2 selective inhibitor drug with molecular formula C18H15ClN2O2S. It is primarily used for the treatment of arthritis(rheumatoid, psoriatic, osteoarthritis), ankylosing spondylitis, gout and chronic low back pain. Theoretical studies of the molecule including geometry optimization and vibrational frequency calculations were carried out with the help of density functional theory calculations using 6-311++ g (d, p) basis set and B3LYP functional.

  20. The functional theory of counterfactual thinking

    NARCIS (Netherlands)

    Epstude, Kai; Roese, Neal J.

    2008-01-01

    Counterfactuals are thoughts about alternatives to past events, that is, thoughts of what might have been. This article provides an updated account of the functional theory of counterfactual thinking, suggesting that such thoughts are best explained in terms of their role in behavior regulation and

  1. On Theories of Superalgebras of Differentiable Functions

    NARCIS (Netherlands)

    Carchedi, D.J.; Roytenberg, D.

    2013-01-01

    This is the first in a series of papers laying the foundations for a differential graded approach to derived differential geometry (and other geometries in characteristic zero). In this paper, we study theories of supercommutative algebras for which infinitely differentiable functions can be

  2. Some Functional Equations Originating from Number Theory

    Indian Academy of Sciences (India)

    Soon-Mo Jung; Jae-Hyeong Bae

    2003-05-01

    We will introduce new functional equations (3) and (4) which are strongly related to well-known formulae (1) and (2) of number theory, and investigate the solutions of the equations. Moreover, we will also study some stability problems of those equations.

  3. On Theories of Superalgebras of Differentiable Functions

    NARCIS (Netherlands)

    Carchedi, D.J.; Roytenberg, D.

    2013-01-01

    This is the first in a series of papers laying the foundations for a differential graded approach to derived differential geometry (and other geometries in characteristic zero). In this paper, we study theories of supercommutative algebras for which infinitely differentiable functions can be evaluat

  4. Density functional theory: Fixing Jacob's ladder

    Science.gov (United States)

    Car, Roberto

    2016-09-01

    Density functional theory calculations can be carried out with different levels of accuracy, forming a hierarchy that is often represented by the rungs of a ladder. Now a new method has been developed that significantly improves the accuracy of the 'third rung' when calculating the properties of diversely bonded systems.

  5. Density functional theory on phase space

    CERN Document Server

    Blanchard, Philippe; Várilly, Joseph C

    2010-01-01

    Forty-five years after the point de d\\'epart [1] of density functional theory, its applications in chemistry and the study of electronic structures keep steadily growing. However, the precise form of the "divine" energy functional in terms of the electron density [2] still eludes us --and possibly will do so forever [3]. In what follows we examine a formulation in the same spirit with phase-space variables. The validity of Hohenberg-Kohn-Levy-type theorems on phase space is recalled. We study the representability problem for reduced Wigner functions, and proceed to analyze properties of the new functional. Along the way, new results on states in the phase-space formalism of quantum mechanics are established. Natural Wigner orbital theory is developed in depth, with the final aim of constructing accurate correlation-exchange functionals on phase space. A new proof of the overbinding property of the Mueller functional is given. This exact theory supplies its home at long last to that illustrious ancestor, the T...

  6. Formalization of Function Matrix Theory in HOL

    Directory of Open Access Journals (Sweden)

    Zhiping Shi

    2014-01-01

    Full Text Available Function matrices, in which elements are functions rather than numbers, are widely used in model analysis of dynamic systems such as control systems and robotics. In safety-critical applications, the dynamic systems are required to be analyzed formally and accurately to ensure their correctness and safeness. Higher-order logic (HOL theorem proving is a promise technique to match the requirement. This paper proposes a higher-order logic formalization of the function vector and the function matrix theories using the HOL theorem prover, including data types, operations, and their properties, and further presents formalization of the differential and integral of function vectors and function matrices. The formalization is implemented as a library in the HOL system. A case study, a formal analysis of differential of quadratic functions, is presented to show the usefulness of the proposed formalization.

  7. Functional tolerance theory in incremental growth design

    Institute of Scientific and Technical Information of China (English)

    YANG Bo; YANG Tao; ZE Xiangbo

    2007-01-01

    The evolutionary tolerance design strategy and its characteristics are studied on the basis of automation technology in the product structure design.To guarantee a successful transformation from the functional requirement to geometry constraints between parts,and finally to dimension constraints,a functional tolerance design theory in the process of product growth design is put forward.A mathematical model with a correlated sensitivity function between cost and the tolerance is created,in which the design cost,the manufacturing cost,the usage cost,and the depreciation cost of the product are regarded as control constraints of the tolerance allocation.Considering these costs,a multifactor-cost function to express quality loss of the product is applied into the model.In the mathematical model,the minimum cost is used as the objective function; a reasonable process capability index,the assembly function,and assembly quality are taken as the constraints; and depreciation cost in the objective function is expressed as the discount rate-terminology in economics.Thus,allocation of the dimension tolerance as the function and cost over the whole lifetime of the product is realized.Finally,a design example is used to demonstrate the successful application of the proposed functional tolerance theory in the incremental growth design of the product.

  8. Two loop computation of a running coupling in lattice Yang-Mills theory

    CERN Document Server

    Narayanan, R A; Narayanan, Rajamani; Wolff, Ulli

    1995-01-01

    We compute the two loop coefficient in the relation between the lattice bare coupling and the running coupling defined through the Schroedinger functional for the case of pure SU(2) gauge theory. This result is needed as one computational component to relate the latter to the MSbar-coupling, and it allows us to implement O(a) improvement of the Schroedinger functional to two-loop order. In addition, the two-loop beta-function is verified in a perturbative computation on the lattice, and the behavior of an improved bare coupling is investigated beyond one loop.

  9. Basic Methods for Computing Special Functions

    OpenAIRE

    Gil, Amparo; Segura, Javier; Temme, Nico; Simos, T. E.

    2011-01-01

    This paper gives an overview of methods for the numerical evaluation of special functions, that is, the functions that arise in many problems from mathematical physics, engineering, probability theory, and other applied sciences. We consider in detail a selection of basic methods which are frequently used in the numerical evaluation of special functions: converging and asymptotic series, including Chebyshev expansions, linear recurrence relations, and numerical quadrature. Several other metho...

  10. The force distribution probability function for simple fluids by density functional theory.

    Science.gov (United States)

    Rickayzen, G; Heyes, D M

    2013-02-28

    Classical density functional theory (DFT) is used to derive a formula for the probability density distribution function, P(F), and probability distribution function, W(F), for simple fluids, where F is the net force on a particle. The final formula for P(F) ∝ exp(-AF(2)), where A depends on the fluid density, the temperature, and the Fourier transform of the pair potential. The form of the DFT theory used is only applicable to bounded potential fluids. When combined with the hypernetted chain closure of the Ornstein-Zernike equation, the DFT theory for W(F) agrees with molecular dynamics computer simulations for the Gaussian and bounded soft sphere at high density. The Gaussian form for P(F) is still accurate at lower densities (but not too low density) for the two potentials, but with a smaller value for the constant, A, than that predicted by the DFT theory.

  11. Lattice gauge theory on the Intel parallel scientific computer

    Energy Technology Data Exchange (ETDEWEB)

    Gottlieb, S. (Department of Physics, Indiana University, Bloomington, IN (USA))

    1990-08-01

    Intel Scientific Computers (ISC) has just started producing its third general of parallel computer, the iPSC/860. Based on the i860 chip that has a peak performance of 80 Mflops and with a current maximum of 128 nodes, this computer should achieve speeds in excess of those obtainable on conventional vector supercomputers. The hardware, software and computing techniques appropriate for lattice gauge theory calculations are described. The differences between a staggered fermion conjugate gradient program written under CANOPY and for the iPSC are detailed.

  12. Adult neurogenesis: integrating theories and separating functions

    OpenAIRE

    2010-01-01

    The continuous incorporation of new neurons in the dentate gyrus of the adult hippocampus raises exciting questions about memory and learning, and has inspired new computational models to understand the function of adult neurogenesis. These theoretical approaches suggest distinct roles for new neurons as they slowly integrate into the existing dentate gyrus network: immature adult-born neurons appear to function as pattern integrators of temporally adjacent events, thereby enhancing pattern s...

  13. Thermodynamic Green functions in theory of superconductivity

    Directory of Open Access Journals (Sweden)

    N.M.Plakida

    2006-01-01

    Full Text Available A general theory of superconductivity is formulated within the thermodynamic Green function method for various types of pairing mediated by phonons, spin fluctuations, and strong Coulomb correlations in the Hubbard and t-J models. A rigorous Dyson equation for matrix Green functions is derived in terms of a self-energy as a many-particle Green function. By applying the noncrossing approximation for the self-energy, a closed self-consistent system of equations is obtained, similar to the conventional Eliashberg equations. A brief discussion of superconductivity mediated by kinematic interaction with an estimation of a superconducting transition temperature in the Hubbard model is given.

  14. What Density Functional Theory could do for Quantum Information

    Science.gov (United States)

    Mattsson, Ann

    2015-03-01

    The Hohenberg-Kohn theorem of Density Functional Theory (DFT), and extensions thereof, tells us that all properties of a system of electrons can be determined through their density, which uniquely determines the many-body wave-function. Given access to the appropriate, universal, functionals of the density we would, in theory, be able to determine all observables of any electronic system, without explicit reference to the wave-function. On the other hand, the wave-function is at the core of Quantum Information (QI), with the wave-function of a set of qubits being the central computational resource in a quantum computer. While there is seemingly little overlap between DFT and QI, reliance upon observables form a key connection. Though the time-evolution of the wave-function and associated phase information is fundamental to quantum computation, the initial and final states of a quantum computer are characterized by observables of the system. While observables can be extracted directly from a system's wave-function, DFT tells us that we may be able to intuit a method for extracting them from its density. In this talk, I will review the fundamentals of DFT and how these principles connect to the world of QI. This will range from DFT's utility in the engineering of physical qubits, to the possibility of using it to efficiently (but approximately) simulate Hamiltonians at the logical level. The apparent paradox of describing algorithms based on the quantum mechanical many-body wave-function with a DFT-like theory based on observables will remain a focus throughout. The ultimate goal of this talk is to initiate a dialog about what DFT could do for QI, in theory and in practice. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  15. General degeneracy in density functional perturbation theory

    Science.gov (United States)

    Palenik, Mark C.; Dunlap, Brett I.

    2017-07-01

    Degenerate perturbation theory from quantum mechanics is inadequate in density functional theory (DFT) because of nonlinearity in the Kohn-Sham potential. Herein, we develop the fully general perturbation theory for open-shell, degenerate systems in Kohn-Sham DFT, without assuming the presence of symmetry or equal occupation of degenerate orbitals. To demonstrate the resulting methodology, we apply it to the iron atom in the central field approximation, perturbed by an electric quadrupole. This system was chosen because it displays both symmetry required degeneracy, between the five 3 d orbitals, as well as accidental degeneracy, between the 3 d and 4 s orbitals. The quadrupole potential couples the degenerate 3 d and 4 s states, serving as an example of the most general perturbation.

  16. SOFSEM 2009: Theory and Practice of Computer Science

    DEFF Research Database (Denmark)

    This book constitutes the refereed proceedings of the 35th Conference on Current Trends in Theory and Practice of Computer Science, SOFSEM 2009, held in Špindleruv Mlýn, Czech Republic, in January 2009. The 49 revised full papers, presented together with 9 invited contributions, were carefully...... reviewed and selected from 132 submissions. SOFSEM 2009 was organized around the following four tracks: Foundations of Computer Science; Theory and Practice of Software Services; Game Theoretic Aspects of E-commerce; and Techniques and Tools for Formal Verification....

  17. Lay Theories Regarding Computer-Mediated Communication in Remote Collaboration

    Directory of Open Access Journals (Sweden)

    Karl Parke

    2017-03-01

    Full Text Available Computer-mediated communication and remote collaboration has become an unexceptional norm as an educational modality for distance and open education, therefore the need to research and analyze students' online learning experience is necessary. This paper seeks to examine the assumptions and expectations held by students in regard to computer-mediated communication and how their lay theories developed and changed within the context of their practical experiences in conducting a remote collaborative project, through computer-mediated communication. We conducted a qualitative content analysis of students' final reports from an inter-institutional online course on computer-mediated communication and remote collaboration. The results show that students’ assumptions were altered and indicate the strong benefits of teaching how to collaborate remotely, especially if a blended approach of theory and practical application are combined.

  18. Computer Models and Automata Theory in Biology and Medicine

    CERN Document Server

    Baianu, I C

    2004-01-01

    The applications of computers to biological and biomedical problem solving goes back to the very beginnings of computer science, automata theory [1], and mathematical biology [2]. With the advent of more versatile and powerful computers, biological and biomedical applications of computers have proliferated so rapidly that it would be virtually impossible to compile a comprehensive review of all developments in this field. Limitations of computer simulations in biology have also come under close scrutiny, and claims have been made that biological systems have limited information processing power [3]. Such general conjectures do not, however, deter biologists and biomedical researchers from developing new computer applications in biology and medicine. Microprocessors are being widely employed in biological laboratories both for automatic data acquisition/processing and modeling; one particular area, which is of great biomedical interest, involves fast digital image processing and is already established for rout...

  19. Adiabatic density-functional perturbation theory

    Science.gov (United States)

    Gonze, Xavier

    1995-08-01

    The treatment of adiabatic perturbations within density-functional theory is examined, at arbitrary order of the perturbation expansion. Due to the extremal property of the energy functional, standard variation-perturbation theorems can be used. The different methods (Sternheimer equation, extremal principle, Green's function, and sum over state) for obtaining the perturbation expansion of the wave functions are presented. The invariance of the Hilbert space of occupied wave functions with respect to a unitary transformation leads to the definition of a ``parallel-transport-gauge'' and a ``diagonal-gauge'' perturbation expansion. Then, the general expressions are specialized for the second, third, and fourth derivative of the energy, with an example of application of the method up to third order.

  20. Atomistic force field for alumina fit to density functional theory.

    Science.gov (United States)

    Sarsam, Joanne; Finnis, Michael W; Tangney, Paul

    2013-11-28

    We present a force field for bulk alumina (Al2O3), which has been parametrized by fitting the energies, forces, and stresses of a large database of reference configurations to those calculated with density functional theory (DFT). We use a functional form that is simpler and computationally more efficient than some existing models of alumina parametrized by a similar technique. Nevertheless, we demonstrate an accuracy of our potential that is comparable to those existing models and to DFT. We present calculations of crystal structures and energies, elastic constants, phonon spectra, thermal expansion, and point defect formation energies.

  1. Time-dependent density-functional theory concepts and applications

    CERN Document Server

    Ullrich, Carsten A

    2011-01-01

    Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of interacting electronic many-body systems formally exactly and in a practical and efficient manner. TDDFT has become the leading method for calculating excitation energies and optical properties of large molecules, with accuracies that rival traditional wave-function based methods, but at a fraction of the computational cost.This book is the first graduate-level text on the concepts and applications of TDDFT, including many examples and exercises, and extensive coverage of the literature. The book begins with a s

  2. Sticker DNA computer model--Part Ⅰ:Theory

    Institute of Scientific and Technical Information of China (English)

    XU Jin; DONG Yafei; WEI Xiaopeng

    2004-01-01

    Sticker model is one of the basic models in the DNA computer models. This model is coded with single-double stranded DNA molecules. It has the following advantages that the operations require no strands extension and use no enzymes; What's more, the materials are reusable. Therefore it arouses attention and interest of scientists in many fields. In this paper, we will systematically analyze the theories and applications of the model, summarize other scientists' contributions in this field, and propose our research results. This paper is the theoretical portion of the sticker model on DNA computer, which includes the introduction of the basic model of sticker computing. Firstly, we systematically introduce the basic theories of classic models about sticker computing; Secondly, we discuss the sticker system which is an abstract computing model based on the sticker model and formal languages; Finally, extend and perfect the model, and present two types of models that are more extensive in the applications and more perfect in the theory than the past models: one is the so-called k-bit sticker model, the other is full-message sticker DNA computing model.

  3. Approximate Bayesian computation with functional statistics.

    Science.gov (United States)

    Soubeyrand, Samuel; Carpentier, Florence; Guiton, François; Klein, Etienne K

    2013-03-26

    Functional statistics are commonly used to characterize spatial patterns in general and spatial genetic structures in population genetics in particular. Such functional statistics also enable the estimation of parameters of spatially explicit (and genetic) models. Recently, Approximate Bayesian Computation (ABC) has been proposed to estimate model parameters from functional statistics. However, applying ABC with functional statistics may be cumbersome because of the high dimension of the set of statistics and the dependences among them. To tackle this difficulty, we propose an ABC procedure which relies on an optimized weighted distance between observed and simulated functional statistics. We applied this procedure to a simple step model, a spatial point process characterized by its pair correlation function and a pollen dispersal model characterized by genetic differentiation as a function of distance. These applications showed how the optimized weighted distance improved estimation accuracy. In the discussion, we consider the application of the proposed ABC procedure to functional statistics characterizing non-spatial processes.

  4. Behavior of a functional in learning theory

    Institute of Scientific and Technical Information of China (English)

    SUN Hongwei

    2007-01-01

    Let H be a Hilbert space, A ∈ L(H), y ∈ R(A), and y R(A). We study the behavior of the distance square between y and A(BT), defined as a functional F(T), as the radius T of the ball BT of H tends to ∞. This problem is important in estimating the approximation error in learning theory. Our main result is to estimate the asymptotic behavior of F(T) without the compactness assumption on the operator A. We also consider the Peetre K-functional and its convergence rates.

  5. International Conference on Frontiers of Intelligent Computing : Theory and Applications

    CERN Document Server

    Udgata, Siba; Biswal, Bhabendra

    2014-01-01

    This volume contains the papers presented at the Second International Conference on Frontiers in Intelligent Computing: Theory and Applications (FICTA-2013) held during 14-16 November 2013 organized by Bhubaneswar Engineering College (BEC), Bhubaneswar, Odisha, India. It contains 63 papers focusing on application of intelligent techniques which includes evolutionary computation techniques like genetic algorithm, particle swarm optimization techniques, teaching-learning based optimization etc  for various engineering applications such as data mining, Fuzzy systems, Machine Intelligence and ANN, Web technologies and Multimedia applications and Intelligent computing and Networking etc.

  6. International Conference on Frontiers of Intelligent Computing : Theory and Applications

    CERN Document Server

    Udgata, Siba; Biswal, Bhabendra

    2013-01-01

    The volume contains the papers presented at FICTA 2012: International Conference on Frontiers in Intelligent Computing: Theory and Applications held on December 22-23, 2012 in Bhubaneswar engineering College, Bhubaneswar, Odissa, India. It contains 86 papers contributed by authors from the globe. These research papers mainly focused on application of intelligent techniques which includes evolutionary computation techniques like genetic algorithm, particle swarm optimization techniques, teaching-learning based optimization etc  for various engineering applications such as data mining, image processing, cloud computing, networking etc.

  7. Integer Discontinuity of Density Functional Theory

    CERN Document Server

    Mosquera, Martin A

    2014-01-01

    Density functional approximations to the exchange-correlation energy of Kohn-Sham theory, such as the local density approximation and generalized gradient approximations, lack the well-known integer discontinuity, a feature that is critical to describe molecular dissociation correctly. Moreover, standard approximations to the exchange-correlation energy also fail to yield the correct linear dependence of the ground-state energy on the number of electrons when this is a non-integer number obtained from the grand canonical ensemble statistics. We present a formal framework to restore the integer discontinuity of any density functional approximation. Our formalism derives from a formula for the exact energy functional and a new constrained search functional that recovers the linear dependence of the energy on the number of electrons.

  8. A multiconfigurational hybrid density-functional theory

    CERN Document Server

    Sharkas, Kamal; Jensen, Hans Jørgen Aa; Toulouse, Julien; 10.1063/1.4733672

    2012-01-01

    We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the electron-electron interaction. This gives a straightforward extension of the usual hybrid approximations by essentially adding a fraction \\lambda of exact static correlation in addition to the fraction \\lambda of exact exchange. Test calculations on the cycloaddition reactions of ozone with ethylene or acetylene and the dissociation of diatomic molecules with the Perdew-Burke-Ernzerhof (PBE) and Becke-Lee-Yang-Parr (BLYP) density functionals show that a good value of \\lambda is 0.25, as in the usual hybrid approximations. The results suggest that the proposed multiconfigurational hybrid approximations can improve over usual density-functional calculations for situations with strong static correlation effects.

  9. Inclusion of Dispersion Effects in Density Functional Theory

    DEFF Research Database (Denmark)

    Møgelhøj, Andreas

    In this thesis, applications and development will be presented within the field of van der Waals interactions in density functional theory. The thesis is based on the three projects: i) van der Waals interactions effect on the structure of liquid water at ambient conditions, ii) development...... and benchmarking of a new van der Waals density functional, and iii) the application of the newly developed functional to CO desorption from Ru(0001). The effect of van der Waals interactions in water was studied by performing ab initio molecular dynamics simulations using PBE and the two recent van der Waals...... density functionals optPBE-vdW and vdW-DF2 with identical computational setup. The two van der Waals functionals have been found to give excellent descriptions of the constituents of water (e.g., water dimers and hexamers). Including van der Waals interactions gives a softer water structure as seen from...

  10. Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

    DEFF Research Database (Denmark)

    Silva-Junior, Mario R.; Schreiber, Marko; Sauer, Stephan P. A.;

    2008-01-01

    Time-dependent density functional theory (TD-DFT) and DFT-based multireference configuration interaction (DFT/MRCI) calculations are reported for a recently proposed benchmark set of 28 medium-sized organic molecules. Vertical excitation energies, oscillator strengths, and excited-state dipole...... moments are computed using the same geometries (MP2/6-31G*) and basis set (TZVP) as in our previous ab initio benchmark study on electronically excited states. The results from TD-DFT (with the functionals BP86, B3LYP, and BHLYP) and from DFT/MRCI are compared against the previous high-level ab initio...

  11. Basics of thermal field theory - a tutorial on perturbative computations

    OpenAIRE

    Laine, Mikko; Vuorinen, Aleksi

    2017-01-01

    These lecture notes, suitable for a two-semester introductory course or self-study, offer an elementary and self-contained exposition of the basic tools and concepts that are encountered in practical computations in perturbative thermal field theory. Selected applications to heavy ion collision physics and cosmology are outlined in the last chapter.

  12. Linking Pedagogical Theory of Computer Games to their Usability

    Science.gov (United States)

    Ang, Chee Siang; Avni, Einav; Zaphiris, Panayiotis

    2008-01-01

    This article reviews a range of literature of computer games and learning theories and attempts to establish a link between them by proposing a typology of games which we use as a new usability measure for the development of guidelines for game-based learning. First, we examine game literature in order to understand the key elements that…

  13. The Mind as Neural Software? Understanding Functionalism, Computationalism, and Computational Functionalism

    OpenAIRE

    Piccinini, Dr. Gualtiero

    2009-01-01

    Defending or attacking either functionalism or computationalism requires clarity on what they amount to and what evidence counts for or against them. My goal here is not to evaluate their plausibility. My goal is to formulate them and their relationship clearly enough that we can determine which type of evidence is relevant to them. I aim to dispel some sources of confusion that surround functionalism and computationalism, recruit recent philosophical work on mechanisms and computation to she...

  14. Quantum chaos and random matrix theory for fidelity decay in quantum computations with static imperfections

    CERN Document Server

    Frahm, K M; Shepelyansky, D L; Fleckinger, Robert; Frahm, Klaus M.; Shepelyansky, Dima L.

    2004-01-01

    We determine the universal law for fidelity decay in quantum computations of complex dynamics in presence of internal static imperfections in a quantum computer. Our approach is based on random matrix theory applied to quantum computations in presence of imperfections. The theoretical predictions are tested and confirmed in extensive numerical simulations of a quantum algorithm for quantum chaos in the dynamical tent map with up to 18 qubits. The theory developed determines the time scales for reliable quantum computations in absence of the quantum error correction codes. These time scales are related to the Heisenberg time, the Thouless time, and the decay time given by Fermi's golden rule which are well known in the context of mesoscopic systems. The comparison is presented for static imperfection effects and random errors in quantum gates. A new convenient method for the quantum computation of the coarse-grained Wigner function is also proposed.

  15. Nitrogenase structure and function relationships by density functional theory.

    Science.gov (United States)

    Harris, Travis V; Szilagyi, Robert K

    2011-01-01

    Modern density functional theory has tremendous potential with matching popularity in metalloenzymology to reveal the unseen atomic and molecular details of structural data, spectroscopic measurements, and biochemical experiments by providing insights into unobservable structures and states, while also offering theoretical justifications for observed trends and differences. An often untapped potential of this theoretical approach is to bring together diverse experimental structural and reactivity information and allow for these to be critically evaluated at the same level. This is particularly applicable for the tantalizingly complex problem of the structure and molecular mechanism of biological nitrogen fixation. In this chapter we provide a review with extensive practical details of the compilation and evaluation of experimental data for an unbiased and systematic density functional theory analysis that can lead to remarkable new insights about the structure-function relationships of the iron-sulfur clusters of nitrogenase.

  16. Dynamics and computation in functional shifts

    Science.gov (United States)

    Namikawa, Jun; Hashimoto, Takashi

    2004-07-01

    We introduce a new type of shift dynamics as an extended model of symbolic dynamics, and investigate the characteristics of shift spaces from the viewpoints of both dynamics and computation. This shift dynamics is called a functional shift, which is defined by a set of bi-infinite sequences of some functions on a set of symbols. To analyse the complexity of functional shifts, we measure them in terms of topological entropy, and locate their languages in the Chomsky hierarchy. Through this study, we argue that considering functional shifts from the viewpoints of both dynamics and computation gives us opposite results about the complexity of systems. We also describe a new class of shift spaces whose languages are not recursively enumerable.

  17. Fast Computation of Cross-Ambiguity Function

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    A novel method based on zoom fast Fourier transform(FFT) is proposed for minimizing the burden processing of cross-ambiguity functions without affecting performance. The low-pass anti-aliasing filter in zoom FFT is realized by using the multistage filtering technique and the weighting processing is employed in the first stage filter to get rid of the redundancy of the computation. In practical systems, the input data is divided into overlapped data frames to avoid loss of detection ability which results in the rapid increase of computational complexity. A segment technique is also proposed in which CAF calculation of overlapped data frames is viewed as slide window FFT to decrease the computational complexity. The experimental results show that compared to the conventional methods, the proposed method can lower computational complexity and is consistent with the real time implementation in existing high-speed digital processors.

  18. Multistate Density Functional Theory for Effective Diabatic Electronic Coupling.

    Science.gov (United States)

    Ren, Haisheng; Provorse, Makenzie R; Bao, Peng; Qu, Zexing; Gao, Jiali

    2016-06-16

    Multistate density functional theory (MSDFT) is presented to estimate the effective transfer integral associated with electron and hole transfer reactions. In this approach, the charge-localized diabatic states are defined by block localization of Kohn-Sham orbitals, which constrain the electron density for each diabatic state in orbital space. This differs from the procedure used in constrained density functional theory that partitions the density within specific spatial regions. For a series of model systems, the computed transfer integrals are consistent with experimental data and show the expected exponential attenuation with the donor-acceptor separation. The present method can be used to model charge transfer reactions including processes involving coupled electron and proton transfer.

  19. Convergence of recursive functions on computers

    Directory of Open Access Journals (Sweden)

    Erivelton Geraldo Nepomuceno

    2014-10-01

    Full Text Available A theorem is presented which has applications in the numerical computation of fixed points of recursive functions. If a sequence of functions {f(n} is convergent on a metric space I ⊆ ℝ, then it is possible to observe this behaviour on the set ⊂ ℚ of all numbers represented in a computer. However, as is not complete, the representation of f(n on is subject to an error. Then f(n and f(m are considered equal when its differences computed on are equal or lower than the sum of error of each f(n and f(m. An example is given to illustrate the use of the theorem.

  20. Spherical radial basis functions, theory and applications

    CERN Document Server

    Hubbert, Simon; Morton, Tanya M

    2015-01-01

    This book is the first to be devoted to the theory and applications of spherical (radial) basis functions (SBFs), which is rapidly emerging as one of the most promising techniques for solving problems where approximations are needed on the surface of a sphere. The aim of the book is to provide enough theoretical and practical details for the reader to be able to implement the SBF methods to solve real world problems. The authors stress the close connection between the theory of SBFs and that of the more well-known family of radial basis functions (RBFs), which are well-established tools for solving approximation theory problems on more general domains. The unique solvability of the SBF interpolation method for data fitting problems is established and an in-depth investigation of its accuracy is provided. Two chapters are devoted to partial differential equations (PDEs). One deals with the practical implementation of an SBF-based solution to an elliptic PDE and another which describes an SBF approach for solvi...

  1. Function Follows Performance in Evolutionary Computational Processing

    DEFF Research Database (Denmark)

    Pasold, Anke; Foged, Isak Worre

    2011-01-01

    As the title ‘Function Follows Performance in Evolutionary Computational Processing’ suggests, this paper explores the potentials of employing multiple design and evaluation criteria within one processing model in order to account for a number of performative parameters desired within varied...

  2. Computer Games Functioning as Motivation Stimulants

    Science.gov (United States)

    Lin, Grace Hui Chin; Tsai, Tony Kung Wan; Chien, Paul Shih Chieh

    2011-01-01

    Numerous scholars have recommended computer games can function as influential motivation stimulants of English learning, showing benefits as learning tools (Clarke and Dede, 2007; Dede, 2009; Klopfer and Squire, 2009; Liu and Chu, 2010; Mitchell, Dede & Dunleavy, 2009). This study aimed to further test and verify the above suggestion,…

  3. Density Functional Theory An Advanced Course

    CERN Document Server

    Dreizler, Reiner M

    2011-01-01

    Density Functional Theory (DFT) has firmly established itself as the workhorse for the atomic-level simulation of condensed matter phases, pure or composite materials and quantum chemical systems. The present book is a rigorous and detailed introduction to the foundations up to and including such advanced topics as orbital-dependent functionals and both time-dependent and relativistic DFT. Given the many ramifications of contemporary DFT, this text concentrates on the self-contained presentation of the basics of the most widely used DFT variants. This implies a thorough discussion of the corresponding existence theorems and effective single particle equations, as well as of key approximations utilized in implementations. The formal results are complemented by selected quantitative results, which primarily aim at illustrating strengths and weaknesses of a particular approach or functional. DFT for superconducting or nuclear and hadronic systems are not addressed in this work. The structure and material contain...

  4. Efficient quantum algorithm for computing n-time correlation functions.

    Science.gov (United States)

    Pedernales, J S; Di Candia, R; Egusquiza, I L; Casanova, J; Solano, E

    2014-07-11

    We propose a method for computing n-time correlation functions of arbitrary spinorial, fermionic, and bosonic operators, consisting of an efficient quantum algorithm that encodes these correlations in an initially added ancillary qubit for probe and control tasks. For spinorial and fermionic systems, the reconstruction of arbitrary n-time correlation functions requires the measurement of two ancilla observables, while for bosonic variables time derivatives of the same observables are needed. Finally, we provide examples applicable to different quantum platforms in the frame of the linear response theory.

  5. Quantum chemistry simulation on quantum computers: theories and experiments.

    Science.gov (United States)

    Lu, Dawei; Xu, Boruo; Xu, Nanyang; Li, Zhaokai; Chen, Hongwei; Peng, Xinhua; Xu, Ruixue; Du, Jiangfeng

    2012-07-14

    It has been claimed that quantum computers can mimic quantum systems efficiently in the polynomial scale. Traditionally, those simulations are carried out numerically on classical computers, which are inevitably confronted with the exponential growth of required resources, with the increasing size of quantum systems. Quantum computers avoid this problem, and thus provide a possible solution for large quantum systems. In this paper, we first discuss the ideas of quantum simulation, the background of quantum simulators, their categories, and the development in both theories and experiments. We then present a brief introduction to quantum chemistry evaluated via classical computers followed by typical procedures of quantum simulation towards quantum chemistry. Reviewed are not only theoretical proposals but also proof-of-principle experimental implementations, via a small quantum computer, which include the evaluation of the static molecular eigenenergy and the simulation of chemical reaction dynamics. Although the experimental development is still behind the theory, we give prospects and suggestions for future experiments. We anticipate that in the near future quantum simulation will become a powerful tool for quantum chemistry over classical computations.

  6. Charge transfer in time-dependent density functional theory

    Science.gov (United States)

    Maitra, Neepa T.

    2017-10-01

    Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and bio-chemistry. In many applications the size of the systems involved calls for time-dependent density functional theory (TDDFT) to be used in their computational modeling, due to its unprecedented balance between accuracy and efficiency. However, although exact in principle, in practise approximations must be made for the exchange-correlation functional in this theory, and the standard functional approximations perform poorly for excitations which have a long-range charge-transfer component. Intense progress has been made in developing more sophisticated functionals for this problem, which we review. We point out an essential difference between the properties of the exchange-correlation kernel needed for an accurate description of charge-transfer between open-shell fragments and between closed-shell fragments. We then turn to charge-transfer dynamics, which, in contrast to the excitation problem, is a highly non-equilibrium, non-perturbative, process involving a transfer of one full electron in space. This turns out to be a much more challenging problem for TDDFT functionals. We describe dynamical step and peak features in the exact functional evolving over time, that are missing in the functionals currently used. The latter underestimate the amount of charge transferred and manifest a spurious shift in the charge transfer resonance position. We discuss some explicit examples.

  7. Theory of mind and neurocognitive functioning in schizophrenia

    OpenAIRE

    Rumyantseva E. E.

    2016-01-01

    The aim of this work was to study the problem of interrelation between theory of mind and neurocognitive functioning in schizophrenia. Tasks: analysis of the literature on the problem of interrelation of theory of mind and neurocognitive functioning in schizophrenia. Subject of research: interrelation of theory of mind and neurocognitive functioning. Research hypothesis: the state of the mental model correlated with neurocognitive functioning. Registered a decline in the functioning of theory...

  8. Computation of the Complex Probability Function

    Energy Technology Data Exchange (ETDEWEB)

    Trainer, Amelia Jo [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Ledwith, Patrick John [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-08-22

    The complex probability function is important in many areas of physics and many techniques have been developed in an attempt to compute it for some z quickly and e ciently. Most prominent are the methods that use Gauss-Hermite quadrature, which uses the roots of the nth degree Hermite polynomial and corresponding weights to approximate the complex probability function. This document serves as an overview and discussion of the use, shortcomings, and potential improvements on the Gauss-Hermite quadrature for the complex probability function.

  9. Analytic number theory, approximation theory, and special functions in honor of Hari M. Srivastava

    CERN Document Server

    Rassias, Michael

    2014-01-01

    This book, in honor of Hari M. Srivastava, discusses essential developments in mathematical research in a variety of problems. It contains thirty-five articles, written by eminent scientists from the international mathematical community, including both research and survey works. Subjects covered include analytic number theory, combinatorics, special sequences of numbers and polynomials, analytic inequalities and applications, approximation of functions and quadratures, orthogonality, and special and complex functions. The mathematical results and open problems discussed in this book are presented in a simple and self-contained manner. The book contains an overview of old and new results, methods, and theories toward the solution of longstanding problems in a wide scientific field, as well as new results in rapidly progressing areas of research. The book will be useful for researchers and graduate students in the fields of mathematics, physics, and other computational and applied sciences.

  10. Time-dependent density functional theory: Causality and other problems

    Energy Technology Data Exchange (ETDEWEB)

    Ruggenthaler, Michael; Bauer, Dieter [Max-Planck-Inst. fuer Kernphysik, Heidelberg (Germany)

    2007-07-01

    Time-dependent density functional theory (TDDFT) is a reformulation of the time dependent many-body problem in quantum mechanics which is capable of reducing the computational cost to calculate, e.g., strongly driven many-electron systems enormously. Recent developments were able to overcome fundamental problems associated with ionization processes. Still vital issues have to be clarified. Besides the construction of the underlying functionals we investigate the causality problem of TDDFT by general considerations and by studying a exactly solvable system of two correlated electrons in an intense laser-pulse. For the latter system, the two alternative approaches to the construction of the action functional or a constrained functional derivative by van Leeuwen and Gal, respectively, are explored.

  11. Covariant density functional theory for nuclear matter

    Energy Technology Data Exchange (ETDEWEB)

    Badarch, U.

    2007-07-01

    The present thesis is organized as follows. In Chapter 2 we study the Nucleon-Nucleon (NN) interaction in Dirac-Brueckner (DB) approach. We start by considering the NN interaction in free-space in terms of the Bethe-Salpeter (BS) equation to the meson exchange potential model. Then we present the DB approach for nuclear matter by extending the BS equation for the in-medium NN interaction. From the solution of the three-dimensional in-medium BS equation, we derive the DB self-energies and total binding energy which are the main results of the DB approach, which we later incorporate in the field theoretical calculation of the nuclear equation of state. In Chapter 3, we introduce the basic concepts of density functional theory in the context of Quantum Hadrodynamics (QHD-I). We reach the main point of this work in Chapter 4 where we introduce the DDRH approach. In the DDRH theory, the medium dependence of the meson-nucleon vertices is expressed as functionals of the baryon field operators. Because of the complexities of the operator-valued functionals we decide to use the mean-field approximation. In Chapter 5, we contrast microscopic and phenomenological approaches to extracting density dependent meson-baryon vertices. Chapter 6 gives the results of our studies of the EOS of infinite nuclear matter in detail. Using formulas derived in Chapters 4 and 5 we calculate the properties of symmetric and asymmetric nuclear matter and pure neutron matter. (orig.)

  12. Theory of Regions for Control Synthesis without Computing Reachability Graph

    Directory of Open Access Journals (Sweden)

    Sadok Rezig

    2017-03-01

    Full Text Available This paper addresses the design of Petri net (PN supervisor using the theory of regions for forbidden state problem with a set of general mutual exclusion constraints. In fact, as any method of supervisory control based on reachability graph, the theory of regions suffers from a technical obstacle in control synthesis, which is the necessity of computing the graph at each iteration step. Moreover, based on the reachability graph, which may contain a large number of states, with respect to the structural size of the system, the computation of PN controllers becomes harder and even impossible. The main contribution of this paper, compared to previous works, is the development of a control synthesis method in order to decrease significantly the computation cost of the PN supervisor. Thus, based on PN properties and mathematical concepts, the proposed methodology provides an optimal PN supervisor for bounded Petri nets following the interpretation of the theory of regions. Finally, case studies are solved by CPLEX software to compare our new control policy with previous works which use the theory of regions for control synthesis.

  13. Diagonally non-computable functions and fireworks

    OpenAIRE

    Bienvenu, Laurent; Patey, Ludovic

    2014-01-01

    A set C of reals is said to be negligible if there is no probabilistic algorithm which generates a member of C with positive probability. Various classes have been proven to be negligible, for example the Turing upper-cone of a non-computable real, the class of coherent completions of Peano Arithmetic or the class of reals of minimal degrees. One class of particular interest in the study of negligibility is the class of diagonally non-computable (DNC) functions, proven by Kucera to be non-neg...

  14. Function Follows Performance in Evolutionary Computational Processing

    DEFF Research Database (Denmark)

    Pasold, Anke; Foged, Isak Worre

    2011-01-01

    architectural projects. At the core lies the formulation of a methodology that is based upon the idea of human and computational selection in accordance with pre-defined performance criteria that can be adapted to different requirements by the mere change of parameter input in order to reach location specific......As the title ‘Function Follows Performance in Evolutionary Computational Processing’ suggests, this paper explores the potentials of employing multiple design and evaluation criteria within one processing model in order to account for a number of performative parameters desired within varied...

  15. Liapunov Functions and Stability in Control Theory

    CERN Document Server

    Bacciotti, Andrea

    2005-01-01

    This book presents a modern and self-contained treatment of the Liapunov method for stability analysis, in the framework of mathematical nonlinear control theory. A Particular focus is on the problem of the existence of Liapunov functions (converse Liapunov theorems) and their regularity, whose interest is especially motivated by applications to automatic control. Many recent results in this area have been collected and presented in a systematic way. Some of them are given in extended, unified versions and with new, simpler proofs. In the 2nd edition of this successful book several new section

  16. Insight and progress in density functional theory

    Science.gov (United States)

    Yang, Weitao; Mori-Sanchez, Paula; Cohen, Aron J.

    2012-12-01

    Density functional theory of electronic structure is widely and successfully applied in simulations throughout engineering and sciences. However, there are spectacular failures for many predicted properties. The errors include underestimation of the barriers of chemical reactions, the band gaps of materials, the energies of dissociating molecular ions and charge transfer excitation energies. Typical DFT calculations also fail to describe degenerate or near degenerate systems, as arise in the breaking of chemical bonds, and strongly correlated materials. These errors can all be characterized and understood through the perspective of fractional charges and fractional spins introduced recently.

  17. Function theory of several complex variables

    CERN Document Server

    Krantz, Steven G

    2001-01-01

    The theory of several complex variables can be studied from several different perspectives. In this book, Steven Krantz approaches the subject from the point of view of a classical analyst, emphasizing its function-theoretic aspects. He has taken particular care to write the book with the student in mind, with uniformly extensive and helpful explanations, numerous examples, and plentiful exercises of varying difficulty. In the spirit of a student-oriented text, Krantz begins with an introduction to the subject, including an insightful comparison of analysis of several complex variables with th

  18. Adult neurogenesis: integrating theories and separating functions.

    Science.gov (United States)

    Aimone, James B; Deng, Wei; Gage, Fred H

    2010-07-01

    The continuous incorporation of new neurons in the dentate gyrus of the adult hippocampus raises exciting questions about memory and learning, and has inspired new computational models to understand the function of adult neurogenesis. These theoretical approaches suggest distinct roles for new neurons as they slowly integrate into the existing dentate gyrus network: immature adult-born neurons seem to function as pattern integrators of temporally adjacent events, thereby enhancing pattern separation for events separated in time; whereas maturing adult-born neurons possibly contribute to pattern separation by being more amenable to learning new information, leading to dedicated groups of granule cells that respond to experienced environments. We review these hypothesized functions and supporting empirical research and point to new directions for future theoretical efforts.

  19. Computational aspects of the continuum quaternionic wave functions for hydrogen

    Energy Technology Data Exchange (ETDEWEB)

    Morais, J., E-mail: joao.pedro.morais@ua.pt

    2014-10-15

    Over the past few years considerable attention has been given to the role played by the Hydrogen Continuum Wave Functions (HCWFs) in quantum theory. The HCWFs arise via the method of separation of variables for the time-independent Schrödinger equation in spherical coordinates. The HCWFs are composed of products of a radial part involving associated Laguerre polynomials multiplied by exponential factors and an angular part that is the spherical harmonics. In the present paper we introduce the continuum wave functions for hydrogen within quaternionic analysis ((R)QHCWFs), a result which is not available in the existing literature. In particular, the underlying functions are of three real variables and take on either values in the reduced and full quaternions (identified, respectively, with R{sup 3} and R{sup 4}). We prove that the (R)QHCWFs are orthonormal to one another. The representation of these functions in terms of the HCWFs are explicitly given, from which several recurrence formulae for fast computer implementations can be derived. A summary of fundamental properties and further computation of the hydrogen-like atom transforms of the (R)QHCWFs are also discussed. We address all the above and explore some basic facts of the arising quaternionic function theory. As an application, we provide the reader with plot simulations that demonstrate the effectiveness of our approach. (R)QHCWFs are new in the literature and have some consequences that are now under investigation.

  20. Augmented Lagrangian Method for Constrained Nuclear Density Functional Theory

    CERN Document Server

    Staszczak, A; Baran, A; Nazarewicz, W

    2010-01-01

    The augmented Lagrangiam method (ALM), widely used in quantum chemistry constrained optimization problems, is applied in the context of the nuclear Density Functional Theory (DFT) in the self-consistent constrained Skyrme Hartree-Fock-Bogoliubov (CHFB) variant. The ALM allows precise calculations of multidimensional energy surfaces in the space of collective coordinates that are needed to, e.g., determine fission pathways and saddle points; it improves accuracy of computed derivatives with respect to collective variables that are used to determine collective inertia; and is well adapted to supercomputer applications.

  1. Singularity theory of fitness functions under dimorphism equivalence.

    Science.gov (United States)

    Wang, Xiaohui; Golubitsky, Martin

    2016-09-01

    We apply singularity theory to classify monomorphic singular points as they occur in adaptive dynamics. Our approach is based on a new equivalence relation called dimorphism equivalence, which is the largest equivalence relation on strategy functions that preserves ESS singularities, CvSS singularities, and dimorphisms. Specifically, we classify singularities up to topological codimension two and compute their normal forms and universal unfoldings. These calculations lead to the classification of local mutual invasibility plots that can be seen generically in systems with two parameters.

  2. Virial theorem in the Kohn-Sham density-functional theory formalism: accurate calculation of the atomic quantum theory of atoms in molecules energies.

    Science.gov (United States)

    Rodríguez, Juan I; Ayers, Paul W; Götz, Andreas W; Castillo-Alvarado, F L

    2009-07-14

    A new approach for computing the atom-in-molecule [quantum theory of atoms in molecule (QTAIM)] energies in Kohn-Sham density-functional theory is presented and tested by computing QTAIM energies for a set of representative molecules. In the new approach, the contribution for the correlation-kinetic energy (T(c)) is computed using the density-functional theory virial relation. Based on our calculations, it is shown that the conventional approach where atomic energies are computed using only the noninteracting part of the kinetic energy might be in error by hundreds of kJ/mol.

  3. Daubechies wavelets for linear scaling density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Mohr, Stephan [Institut für Physik, Universität Basel, Klingelbergstr. 82, 4056 Basel (Switzerland); Univ. Grenoble Alpes, INAC-SP2M, F-38000 Grenoble, France and CEA, INAC-SP2M, F-38000 Grenoble (France); Ratcliff, Laura E.; Genovese, Luigi; Caliste, Damien; Deutsch, Thierry [Univ. Grenoble Alpes, INAC-SP2M, F-38000 Grenoble, France and CEA, INAC-SP2M, F-38000 Grenoble (France); Boulanger, Paul [Univ. Grenoble Alpes, INAC-SP2M, F-38000 Grenoble, France and CEA, INAC-SP2M, F-38000 Grenoble (France); Institut Néel, CNRS and Université Joseph Fourier, B.P. 166, 38042 Grenoble Cedex 09 (France); Goedecker, Stefan [Institut für Physik, Universität Basel, Klingelbergstr. 82, 4056 Basel (Switzerland)

    2014-05-28

    We demonstrate that Daubechies wavelets can be used to construct a minimal set of optimized localized adaptively contracted basis functions in which the Kohn-Sham orbitals can be represented with an arbitrarily high, controllable precision. Ground state energies and the forces acting on the ions can be calculated in this basis with the same accuracy as if they were calculated directly in a Daubechies wavelets basis, provided that the amplitude of these adaptively contracted basis functions is sufficiently small on the surface of the localization region, which is guaranteed by the optimization procedure described in this work. This approach reduces the computational costs of density functional theory calculations, and can be combined with sparse matrix algebra to obtain linear scaling with respect to the number of electrons in the system. Calculations on systems of 10 000 atoms or more thus become feasible in a systematic basis set with moderate computational resources. Further computational savings can be achieved by exploiting the similarity of the adaptively contracted basis functions for closely related environments, e.g., in geometry optimizations or combined calculations of neutral and charged systems.

  4. Pressure Correction in Density Functional Theory Calculations

    CERN Document Server

    Lee, S H

    2008-01-01

    First-principles calculations based on density functional theory have been widely used in studies of the structural, thermoelastic, rheological, and electronic properties of earth-forming materials. The exchange-correlation term, however, is implemented based on various approximations, and this is believed to be the main reason for discrepancies between experiments and theoretical predictions. In this work, by using periclase MgO as a prototype system we examine the discrepancies in pressure and Kohn-Sham energy that are due to the choice of the exchange-correlation functional. For instance, we choose local density approximation and generalized gradient approximation. We perform extensive first-principles calculations at various temperatures and volumes and find that the exchange-correlation-based discrepancies in Kohn-Sham energy and pressure should be independent of temperature. This implies that the physical quantities, such as the equation of states, heat capacity, and the Gr\\"{u}neisen parameter, estimat...

  5. The Sleipnir library for computational functional genomics.

    Science.gov (United States)

    Huttenhower, Curtis; Schroeder, Mark; Chikina, Maria D; Troyanskaya, Olga G

    2008-07-01

    Biological data generation has accelerated to the point where hundreds or thousands of whole-genome datasets of various types are available for many model organisms. This wealth of data can lead to valuable biological insights when analyzed in an integrated manner, but the computational challenge of managing such large data collections is substantial. In order to mine these data efficiently, it is necessary to develop methods that use storage, memory and processing resources carefully. The Sleipnir C++ library implements a variety of machine learning and data manipulation algorithms with a focus on heterogeneous data integration and efficiency for very large biological data collections. Sleipnir allows microarray processing, functional ontology mining, clustering, Bayesian learning and inference and support vector machine tasks to be performed for heterogeneous data on scales not previously practical. In addition to the library, which can easily be integrated into new computational systems, prebuilt tools are provided to perform a variety of common tasks. Many tools are multithreaded for parallelization in desktop or high-throughput computing environments, and most tasks can be performed in minutes for hundreds of datasets using a standard personal computer. Source code (C++) and documentation are available at http://function.princeton.edu/sleipnir and compiled binaries are available from the authors on request.

  6. Computer-based Training in Medicine and Learning Theories.

    Science.gov (United States)

    Haag, Martin; Bauch, Matthias; Garde, Sebastian; Heid, Jörn; Weires, Thorsten; Leven, Franz-Josef

    2005-01-01

    Computer-based training (CBT) systems can efficiently support modern teaching and learning environments. In this paper, we demonstrate on the basis of the case-based CBT system CAMPUS that current learning theories and design principles (Bloom's Taxonomy and practice fields) are (i) relevant to CBT and (ii) are feasible to implement using computer-based training and adequate learning environments. Not all design principles can be fulfilled by the system alone, the integration of the system in adequate teaching and learning environments therefore is essential. Adequately integrated, CBT programs become valuable means to build or support practice fields for learners that build domain knowledge and problem-solving skills. Learning theories and their design principles can support in designing these systems as well as in assessing their value.

  7. Toward a Unified Sub-symbolic Computational Theory of Cognition.

    Science.gov (United States)

    Butz, Martin V

    2016-01-01

    This paper proposes how various disciplinary theories of cognition may be combined into a unifying, sub-symbolic, computational theory of cognition. The following theories are considered for integration: psychological theories, including the theory of event coding, event segmentation theory, the theory of anticipatory behavioral control, and concept development; artificial intelligence and machine learning theories, including reinforcement learning and generative artificial neural networks; and theories from theoretical and computational neuroscience, including predictive coding and free energy-based inference. In the light of such a potential unification, it is discussed how abstract cognitive, conceptualized knowledge and understanding may be learned from actively gathered sensorimotor experiences. The unification rests on the free energy-based inference principle, which essentially implies that the brain builds a predictive, generative model of its environment. Neural activity-oriented inference causes the continuous adaptation of the currently active predictive encodings. Neural structure-oriented inference causes the longer term adaptation of the developing generative model as a whole. Finally, active inference strives for maintaining internal homeostasis, causing goal-directed motor behavior. To learn abstract, hierarchical encodings, however, it is proposed that free energy-based inference needs to be enhanced with structural priors, which bias cognitive development toward the formation of particular, behaviorally suitable encoding structures. As a result, it is hypothesized how abstract concepts can develop from, and thus how they are structured by and grounded in, sensorimotor experiences. Moreover, it is sketched-out how symbol-like thought can be generated by a temporarily active set of predictive encodings, which constitute a distributed neural attractor in the form of an interactive free-energy minimum. The activated, interactive network attractor

  8. Regression modeling methods, theory, and computation with SAS

    CERN Document Server

    Panik, Michael

    2009-01-01

    Regression Modeling: Methods, Theory, and Computation with SAS provides an introduction to a diverse assortment of regression techniques using SAS to solve a wide variety of regression problems. The author fully documents the SAS programs and thoroughly explains the output produced by the programs.The text presents the popular ordinary least squares (OLS) approach before introducing many alternative regression methods. It covers nonparametric regression, logistic regression (including Poisson regression), Bayesian regression, robust regression, fuzzy regression, random coefficients regression,

  9. Unsteady Thick Airfoil Aerodynamics: Experiments, Computation, and Theory

    Science.gov (United States)

    Strangfeld, C.; Rumsey, C. L.; Mueller-Vahl, H.; Greenblatt, D.; Nayeri, C. N.; Paschereit, C. O.

    2015-01-01

    An experimental, computational and theoretical investigation was carried out to study the aerodynamic loads acting on a relatively thick NACA 0018 airfoil when subjected to pitching and surging, individually and synchronously. Both pre-stall and post-stall angles of attack were considered. Experiments were carried out in a dedicated unsteady wind tunnel, with large surge amplitudes, and airfoil loads were estimated by means of unsteady surface mounted pressure measurements. Theoretical predictions were based on Theodorsen's and Isaacs' results as well as on the relatively recent generalizations of van der Wall. Both two- and three-dimensional computations were performed on structured grids employing unsteady Reynolds-averaged Navier-Stokes (URANS). For pure surging at pre-stall angles of attack, the correspondence between experiments and theory was satisfactory; this served as a validation of Isaacs theory. Discrepancies were traced to dynamic trailing-edge separation, even at low angles of attack. Excellent correspondence was found between experiments and theory for airfoil pitching as well as combined pitching and surging; the latter appears to be the first clear validation of van der Wall's theoretical results. Although qualitatively similar to experiment at low angles of attack, two-dimensional URANS computations yielded notable errors in the unsteady load effects of pitching, surging and their synchronous combination. The main reason is believed to be that the URANS equations do not resolve wake vorticity (explicitly modeled in the theory) or the resulting rolled-up un- steady flow structures because high values of eddy viscosity tend to \\smear" the wake. At post-stall angles, three-dimensional computations illustrated the importance of modeling the tunnel side walls.

  10. Mastering cognitive development theory in computer science education

    Science.gov (United States)

    Gluga, Richard; Kay, Judy; Lister, Raymond; Simon; Kleitman, Sabina

    2013-03-01

    To design an effective computer science curriculum, educators require a systematic method of classifying the difficulty level of learning activities and assessment tasks. This is important for curriculum design and implementation and for communication between educators. Different educators must be able to use the method consistently, so that classified activities and assessments are comparable across the subjects of a degree, and, ideally, comparable across institutions. One widespread approach to supporting this is to write learning objects in terms of Bloom's Taxonomy. This, or other such classifications, is likely to be more effective if educators can use them consistently, in the way experts would use them. To this end, we present the design and evaluation of our online interactive web-based tutorial system, which can be configured and used to offer training in different classification schemes. We report on results from three evaluations. First, 17 computer science educators complete a tutorial on using Bloom's Taxonomy to classify programming examination questions. Second, 20 computer science educators complete a Neo-Piagetian tutorial. Third evaluation was a comparison of inter-rater reliability scores of computer science educators classifying programming questions using Bloom's Taxonomy, before and after taking our tutorial. Based on the results from these evaluations, we discuss the effectiveness of our tutorial system design for teaching computer science educators how to systematically and consistently classify programming examination questions. We also discuss the suitability of Bloom's Taxonomy and Neo-Piagetian theory for achieving this goal. The Bloom's and Neo-Piagetian tutorials are made available as a community resource. The contributions of this paper are the following: the tutorial system for learning classification schemes for the purpose of coding the difficulty of computing learning materials; its evaluation; new insights into the consistency

  11. Reduced density-matrix functionals from many-particle theory

    Science.gov (United States)

    Schade, Robert; Kamil, Ebad; Blöchl, Peter

    2017-07-01

    In materials with strong electron correlation the proper treatment of local atomic physics described by orbital occupations is crucial. Reduced density-matrix functional theory is a natural extension of density functional theory for systems that are dominated by orbital physics. We review the current state of reduced density-matrix functional theory (RDMFT). For atomic structure relaxations or ab-initio molecular dynamics the combination of density functional theory (DFT) and dynamical mean-field theory (DMFT) possesses a number of disadvantages, like the cumbersome evaluation of forces. We therefore describe a method, DFT+RDMFT, that combines many-particle effects based on reduced density-matrix functional theory with a density functional-like framework. A recent development is the construction of density-matrix functionals directly from many-particle theory such as methods from quantum chemistry or many-particle Green's functions. We present the underlying exact theorems and describe current progress towards quantitative functionals.

  12. Excitation Spectra of Nucleobases with Multiconfigurational Density Functional Theory

    DEFF Research Database (Denmark)

    Hubert, Mickaël; Jensen, Hans Jørgen Aa; Hedegård, Erik D.

    2016-01-01

    Range-separated hybrid methods between wave function theory and density functional theory (DFT) can provide high-accuracy results, while correcting some of the inherent flaws of both the underlying wave function theory and DFT. We here assess the accuracy for excitation energies of the nucleobases...

  13. New Computer Simulations of Macular Neural Functioning

    Science.gov (United States)

    Ross, Muriel D.; Doshay, D.; Linton, S.; Parnas, B.; Montgomery, K.; Chimento, T.

    1994-01-01

    We use high performance graphics workstations and supercomputers to study the functional significance of the three-dimensional (3-D) organization of gravity sensors. These sensors have a prototypic architecture foreshadowing more complex systems. Scaled-down simulations run on a Silicon Graphics workstation and scaled-up, 3-D versions run on a Cray Y-MP supercomputer. A semi-automated method of reconstruction of neural tissue from serial sections studied in a transmission electron microscope has been developed to eliminate tedious conventional photography. The reconstructions use a mesh as a step in generating a neural surface for visualization. Two meshes are required to model calyx surfaces. The meshes are connected and the resulting prisms represent the cytoplasm and the bounding membranes. A finite volume analysis method is employed to simulate voltage changes along the calyx in response to synapse activation on the calyx or on calyceal processes. The finite volume method insures that charge is conserved at the calyx-process junction. These and other models indicate that efferent processes act as voltage followers, and that the morphology of some afferent processes affects their functioning. In a final application, morphological information is symbolically represented in three dimensions in a computer. The possible functioning of the connectivities is tested using mathematical interpretations of physiological parameters taken from the literature. Symbolic, 3-D simulations are in progress to probe the functional significance of the connectivities. This research is expected to advance computer-based studies of macular functioning and of synaptic plasticity.

  14. Time-dependent density functional theory for quantum transport.

    Science.gov (United States)

    Zheng, Xiao; Chen, GuanHua; Mo, Yan; Koo, SiuKong; Tian, Heng; Yam, ChiYung; Yan, YiJing

    2010-09-21

    Based on our earlier works [X. Zheng et al., Phys. Rev. B 75, 195127 (2007); J. S. Jin et al., J. Chem. Phys. 128, 234703 (2008)], we propose a rigorous and numerically convenient approach to simulate time-dependent quantum transport from first-principles. The proposed approach combines time-dependent density functional theory with quantum dissipation theory, and results in a useful tool for studying transient dynamics of electronic systems. Within the proposed exact theoretical framework, we construct a number of practical schemes for simulating realistic systems such as nanoscopic electronic devices. Computational cost of each scheme is analyzed, with the expected level of accuracy discussed. As a demonstration, a simulation based on the adiabatic wide-band limit approximation scheme is carried out to characterize the transient current response of a carbon nanotube based electronic device under time-dependent external voltages.

  15. The Gaussian radial basis function method for plasma kinetic theory

    Energy Technology Data Exchange (ETDEWEB)

    Hirvijoki, E., E-mail: eero.hirvijoki@chalmers.se [Department of Applied Physics, Chalmers University of Technology, SE-41296 Gothenburg (Sweden); Candy, J.; Belli, E. [General Atomics, PO Box 85608, San Diego, CA 92186-5608 (United States); Embréus, O. [Department of Applied Physics, Chalmers University of Technology, SE-41296 Gothenburg (Sweden)

    2015-10-30

    Description of a magnetized plasma involves the Vlasov equation supplemented with the non-linear Fokker–Planck collision operator. For non-Maxwellian distributions, the collision operator, however, is difficult to compute. In this Letter, we introduce Gaussian Radial Basis Functions (RBFs) to discretize the velocity space of the entire kinetic system, and give the corresponding analytical expressions for the Vlasov and collision operator. Outlining the general theory, we also highlight the connection to plasma fluid theories, and give 2D and 3D numerical solutions of the non-linear Fokker–Planck equation. Applications are anticipated in both astrophysical and laboratory plasmas. - Highlights: • A radically new method to address the velocity space discretization of the non-linear kinetic equation of plasmas. • Elegant and physically intuitive, flexible and mesh-free. • Demonstration of numerical solution of both 2-D and 3-D non-linear Fokker–Planck relaxation problem.

  16. PEXSI-$\\Sigma$: A Green's function embedding method for Kohn-Sham density functional theory

    CERN Document Server

    Li, Xiantao; Lu, Jianfeng

    2016-01-01

    As Kohn-Sham density functional theory (KSDFT) being applied to increasingly more complex materials, the periodic boundary condition associated with supercell approaches also becomes unsuitable for a number of important scenarios. Green's function embedding methods allow a more versatile treatment of complex boundary conditions, and hence provide an attractive alternative to describe complex systems that cannot be easily treated in supercell approaches. In this paper, we first revisit the literature of Green's function embedding methods from a numerical linear algebra perspective. We then propose a new Green's function embedding method called PEXSI-$\\Sigma$. The PEXSI-$\\Sigma$ method approximates the density matrix using a set of nearly optimally chosen Green's functions evaluated at complex frequencies. For each Green's function, the complex boundary conditions are described by a self energy matrix $\\Sigma$ constructed from a physical reference Green's function, which can be computed relatively easily. In th...

  17. Cluster density functional theory for lattice models based on the theory of Möbius functions

    Science.gov (United States)

    Lafuente, Luis; Cuesta, José A.

    2005-08-01

    Rosenfeld's fundamental-measure theory for lattice models is given a rigorous formulation in terms of the theory of Möbius functions of partially ordered sets. The free-energy density functional is expressed as an expansion in a finite set of lattice clusters. This set is endowed with a partial order, so that the coefficients of the cluster expansion are connected to its Möbius function. Because of this, it is rigorously proven that a unique such expansion exists for any lattice model. The low-density analysis of the free-energy functional motivates a redefinition of the basic clusters (zero-dimensional cavities) which guarantees a correct zero-density limit of the pair and triplet direct correlation functions. This new definition extends Rosenfeld's theory to lattice models with any kind of short-range interaction (repulsive or attractive, hard or soft, one or multicomponent ...). Finally, a proof is given that these functionals have a consistent dimensional reduction, i.e. the functional for dimension d' can be obtained from that for dimension d (d' < d) if the latter is evaluated at a density profile confined to a d'-dimensional subset.

  18. Cluster density functional theory for lattice models based on the theory of Moebius functions

    Energy Technology Data Exchange (ETDEWEB)

    Lafuente, Luis; Cuesta, Jose A [Grupo Interdisciplinar de Sistemas Complejos (GISC), Departamento de Matematicas, Universidad Carlos III de Madrid, 28911 Leganes, Madrid (Spain)

    2005-08-26

    Rosenfeld's fundamental-measure theory for lattice models is given a rigorous formulation in terms of the theory of Moebius functions of partially ordered sets. The free-energy density functional is expressed as an expansion in a finite set of lattice clusters. This set is endowed with a partial order, so that the coefficients of the cluster expansion are connected to its Moebius function. Because of this, it is rigorously proven that a unique such expansion exists for any lattice model. The low-density analysis of the free-energy functional motivates a redefinition of the basic clusters (zero-dimensional cavities) which guarantees a correct zero-density limit of the pair and triplet direct correlation functions. This new definition extends Rosenfeld's theory to lattice models with any kind of short-range interaction (repulsive or attractive, hard or soft, one or multicomponent ...). Finally, a proof is given that these functionals have a consistent dimensional reduction, i.e. the functional for dimension d' can be obtained from that for dimension d (d' < d) if the latter is evaluated at a density profile confined to a d'-dimensional subset.

  19. The three point function in Liouville and $\\mathcal{N}=1$ Super Liouville Theory

    CERN Document Server

    Tupia, Martín D Arteaga

    2015-01-01

    In this dissertation we present some basic features about Liouville and $\\mathcal{N}=1$ Super Liouville Theory, and focus in the computation of their three point functions. Additionally, we include an introduction to Conformal Field Theories (CFT) and Supersymmetry, which are the basic tools of the present research.

  20. Function algebras on finite sets basic course on many-valued logic and clone theory

    CERN Document Server

    Lau, Dietlinde

    2006-01-01

    Gives an introduction to the theory of function algebras. This book gives the general concepts of the Universal Algebra in order to familiarize the reader from the beginning on with the algebraic side of function algebras. It is a source on function algebras for students and researchers in mathematical logic and theoretical computer science.

  1. Computer network defense through radial wave functions

    Science.gov (United States)

    Malloy, Ian J.

    The purpose of this research is to synthesize basic and fundamental findings in quantum computing, as applied to the attack and defense of conventional computer networks. The concept focuses on uses of radio waves as a shield for, and attack against traditional computers. A logic bomb is analogous to a landmine in a computer network, and if one was to implement it as non-trivial mitigation, it will aid computer network defense. As has been seen in kinetic warfare, the use of landmines has been devastating to geopolitical regions in that they are severely difficult for a civilian to avoid triggering given the unknown position of a landmine. Thus, the importance of understanding a logic bomb is relevant and has corollaries to quantum mechanics as well. The research synthesizes quantum logic phase shifts in certain respects using the Dynamic Data Exchange protocol in software written for this work, as well as a C-NOT gate applied to a virtual quantum circuit environment by implementing a Quantum Fourier Transform. The research focus applies the principles of coherence and entanglement from quantum physics, the concept of expert systems in artificial intelligence, principles of prime number based cryptography with trapdoor functions, and modeling radio wave propagation against an event from unknown parameters. This comes as a program relying on the artificial intelligence concept of an expert system in conjunction with trigger events for a trapdoor function relying on infinite recursion, as well as system mechanics for elliptic curve cryptography along orbital angular momenta. Here trapdoor both denotes the form of cipher, as well as the implied relationship to logic bombs.

  2. Machine-learned approximations to Density Functional Theory Hamiltonians

    Science.gov (United States)

    Hegde, Ganesh; Bowen, R. Chris

    2017-01-01

    Large scale Density Functional Theory (DFT) based electronic structure calculations are highly time consuming and scale poorly with system size. While semi-empirical approximations to DFT result in a reduction in computational time versus ab initio DFT, creating such approximations involves significant manual intervention and is highly inefficient for high-throughput electronic structure screening calculations. In this letter, we propose the use of machine-learning for prediction of DFT Hamiltonians. Using suitable representations of atomic neighborhoods and Kernel Ridge Regression, we show that an accurate and transferable prediction of DFT Hamiltonians for a variety of material environments can be achieved. Electronic structure properties such as ballistic transmission and band structure computed using predicted Hamiltonians compare accurately with their DFT counterparts. The method is independent of the specifics of the DFT basis or material system used and can easily be automated and scaled for predicting Hamiltonians of any material system of interest. PMID:28198471

  3. Machine-learned approximations to Density Functional Theory Hamiltonians

    Science.gov (United States)

    Hegde, Ganesh; Bowen, R. Chris

    2017-02-01

    Large scale Density Functional Theory (DFT) based electronic structure calculations are highly time consuming and scale poorly with system size. While semi-empirical approximations to DFT result in a reduction in computational time versus ab initio DFT, creating such approximations involves significant manual intervention and is highly inefficient for high-throughput electronic structure screening calculations. In this letter, we propose the use of machine-learning for prediction of DFT Hamiltonians. Using suitable representations of atomic neighborhoods and Kernel Ridge Regression, we show that an accurate and transferable prediction of DFT Hamiltonians for a variety of material environments can be achieved. Electronic structure properties such as ballistic transmission and band structure computed using predicted Hamiltonians compare accurately with their DFT counterparts. The method is independent of the specifics of the DFT basis or material system used and can easily be automated and scaled for predicting Hamiltonians of any material system of interest.

  4. Scalable Nuclear Density Functional Theory with Sky3D

    CERN Document Server

    Afibuzzaman, Md; Aktulga, Hasan Metin

    2016-01-01

    In nuclear astro-physics, the quantum simulation of large inhomogenous dense systems as present in the crusts of neutron stars presents big challenges. The feasible number of particles in a simulation box with periodic boundary conditions is strongly limited due to the immense computational cost of the quantum methods. In this paper, we describe the techniques used to parallelize Sky3D, a nuclear density functional theory code that operates on an equidistant grid, and optimize its performance on distributed memory architectures. We also describe cache blocking techniques to accelerate the compute-intensive matrix calculation part in Sky3D. Presented techniques allow Sky3D to achieve good scaling and high performance on a large number of cores, as demonstrated through detailed performance analysis on Edison, a Cray XC30 supercomputer.

  5. Dynamics and control of trajectory tubes theory and computation

    CERN Document Server

    Kurzhanski, Alexander B

    2014-01-01

    This monograph presents theoretical methods involving the Hamilton–Jacobi–Bellman formalism in conjunction with set-valued techniques of nonlinear analysis to solve significant problems in dynamics and control. The emphasis is on issues of reachability, feedback control  synthesis under complex state constraints, hard or double bounds on controls, and performance in finite time. Guaranteed state estimation, output feedback control, and hybrid dynamics are also discussed. Although the focus is on systems with linear structure, the authors indicate how to apply each approach to nonlinear and nonconvex systems. The main theoretical results lead to computational schemes based on extensions of ellipsoidal calculus that provide complete solutions to the problems. These computational schemes in turn yield software tools that can be applied effectively to high-dimensional systems. Dynamics and Control of Trajectory Tubes: Theory and Computation will interest graduate and senior undergraduate students, as well as...

  6. The Interpolation Theory of Radial Basis Functions

    CERN Document Server

    Baxter, Brad

    2010-01-01

    In this dissertation, it is first shown that, when the radial basis function is a $p$-norm and $1 2$. Specifically, for every $p > 2$, we construct a set of different points in some $\\Rd$ for which the interpolation matrix is singular. The greater part of this work investigates the sensitivity of radial basis function interpolants to changes in the function values at the interpolation points. Our early results show that it is possible to recast the work of Ball, Narcowich and Ward in the language of distributional Fourier transforms in an elegant way. We then use this language to study the interpolation matrices generated by subsets of regular grids. In particular, we are able to extend the classical theory of Toeplitz operators to calculate sharp bounds on the spectra of such matrices. Applying our understanding of these spectra, we construct preconditioners for the conjugate gradient solution of the interpolation equations. Our main result is that the number of steps required to achieve solution of the lin...

  7. Introduction to measure theory and functional analysis

    CERN Document Server

    Cannarsa, Piermarco

    2015-01-01

    This book introduces readers to theories that play a crucial role in modern mathematics, such as integration and functional analysis, employing a unifying approach that views these two subjects as being deeply intertwined. This feature is particularly evident in the broad range of problems examined, the solutions of which are often supported by generous hints. If the material is split into two courses, it can be supplemented by additional topics from the third part of the book, such as functions of bounded variation, absolutely continuous functions, and signed measures. This textbook addresses the needs of graduate students in mathematics, who will find the basic material they will need in their future careers, as well as those of researchers, who will appreciate the self-contained exposition which requires no other preliminaries than basic calculus and linear algebra.

  8. Performance of the density matrix functional theory in the quantum theory of atoms in molecules.

    Science.gov (United States)

    García-Revilla, Marco; Francisco, E; Costales, A; Martín Pendás, A

    2012-02-02

    The generalization to arbitrary molecular geometries of the energetic partitioning provided by the atomic virial theorem of the quantum theory of atoms in molecules (QTAIM) leads to an exact and chemically intuitive energy partitioning scheme, the interacting quantum atoms (IQA) approach, that depends on the availability of second-order reduced density matrices (2-RDMs). This work explores the performance of this approach in particular and of the QTAIM in general with approximate 2-RDMs obtained from the density matrix functional theory (DMFT), which rests on the natural expansion (natural orbitals and their corresponding occupation numbers) of the first-order reduced density matrix (1-RDM). A number of these functionals have been implemented in the promolden code and used to perform QTAIM and IQA analyses on several representative molecules and model chemical reactions. Total energies, covalent intra- and interbasin exchange-correlation interactions, as well as localization and delocalization indices have been determined with these functionals from 1-RDMs obtained at different levels of theory. Results are compared to the values computed from the exact 2-RDMs, whenever possible.

  9. Paraxial Green's functions in Synchrotron Radiation theory

    CERN Document Server

    Geloni, G; Schneidmiller, E; Yurkov, M; Geloni, Gianluca; Saldin, Evgeni; Schneidmiller, Evgeni; Yurkov, Mikhail

    2005-01-01

    This work contains a systematic treatment of single particle Synchrotron Radiation and some application to realistic beams with given cross section area, divergence and energy spread. Standard theory relies on several approximations whose applicability limits and accuracy are often forgotten. We begin remarking that on the one hand, a paraxial approximation can always be applied without loss of generality and with ultra relativistic accuracy. On the other hand, dominance of the acceleration field over the velocity part in the Lienard-Wiechert expressions is not always granted and constitutes a separate assumption, whose applicability is discussed. Treating Synchrotron Radiation in paraxial approximation we derive the equation for the slow varying envelope function of the Fourier components of the electric field vector. Calculations of Synchrotron Radiation properties performed by others showed that the phase of the Fourier components of the electric field vector differs from the phase of a virtual point sourc...

  10. Phases of Polonium via Density Functional Theory

    Science.gov (United States)

    Verstraete, Matthieu J.

    2010-01-01

    The thermodynamical properties of the main phases of metallic polonium are examined using density functional theory. The exceptional nature of the solid-solid phase transition of α to β Po is underlined: it induces a lowering in symmetry, from cubic to rhombohedral, with increasing temperature. This is explained as the result of a delicate balance between bonding and entropic effects. Overall agreement with existing experimental data is good by state-of-the-art standards. The phonons of Po present Kohn anomalies, and it is shown that the effect of spin-orbit interactions is the inverse of that in normal metals: due to the nonspherical nature of the Fermi Surface, spin-orbit effects reduce nesting and harden most phonon frequencies.

  11. Physical Unclonable Functions in Theory and Practice

    CERN Document Server

    Böhm, Christoph

    2013-01-01

    In Physical Unclonable Functions in Theory and Practice, the authors present an in-depth overview of various topics concerning PUFs, providing theoretical background and application details. This book concentrates on the practical issues of PUF hardware design, focusing on dedicated microelectronic PUF circuits. Additionally, the authors discuss the whole process of circuit design, layout and chip verification. The book also offers coverage of: Different published approaches focusing on dedicated microelectronic PUF circuits Specification of PUF circuits and different error rate reducing pre-selection techniques General design issues and minimizing error rate from the circuit’s perspective Transistor modeling issues of Montecarlo mismatch simulation and solutions Examples of PUF circuits including an accurate description of the circuits and testing/measurement results  This monograph gives insight into PUFs in general and provides knowledge in the field of PUF circuit design and implementation. It coul...

  12. Computing the effective action with the functional renormalization group

    DEFF Research Database (Denmark)

    Codello, Alessandro; Percacci, Roberto; Rachwał, Lesław

    2016-01-01

    The “exact” or “functional” renormalization group equation describes the renormalization group flow of the effective average action Γ k. The ordinary effective action Γ 0 can be obtained by integrating the flow equation from an ultraviolet scale k= Λ down to k= 0. We give several examples of such...... of QED and of Yang–Mills theory. We also compute the two-point functions for scalars and gravitons in the effective field theory of scalar fields minimally coupled to gravity.......The “exact” or “functional” renormalization group equation describes the renormalization group flow of the effective average action Γ k. The ordinary effective action Γ 0 can be obtained by integrating the flow equation from an ultraviolet scale k= Λ down to k= 0. We give several examples...... of such calculations at one-loop, both in renormalizable and in effective field theories. We reproduce the four-point scattering amplitude in the case of a real scalar field theory with quartic potential and in the case of the pion chiral Lagrangian. In the case of gauge theories, we reproduce the vacuum polarization...

  13. Computational network design from functional specifications

    KAUST Repository

    Peng, Chi Han

    2016-07-11

    Connectivity and layout of underlying networks largely determine agent behavior and usage in many environments. For example, transportation networks determine the flow of traffic in a neighborhood, whereas building floorplans determine the flow of people in a workspace. Designing such networks from scratch is challenging as even local network changes can have large global effects. We investigate how to computationally create networks starting from only high-level functional specifications. Such specifications can be in the form of network density, travel time versus network length, traffic type, destination location, etc. We propose an integer programming-based approach that guarantees that the resultant networks are valid by fulfilling all the specified hard constraints and that they score favorably in terms of the objective function. We evaluate our algorithm in two different design settings, street layout and floorplans to demonstrate that diverse networks can emerge purely from high-level functional specifications.

  14. Computational Phenotypes: Where the Theory of Computation Meets Evo-Devo

    Directory of Open Access Journals (Sweden)

    Sergio Balari

    2009-03-01

    Full Text Available This article argues that the Chomsky Hierarchy can be reinterpreted as a developmental morphospace constraining the evolution of a discrete and finite series of computational phenotypes. In doing so, the theory of Morphological Evolution as stated by Pere Alberch, a pioneering figure of Evo–Devo thinking, is adhered to.

  15. Computation of Nonlinear Hydrodynamic Loads on Floating Wind Turbines Using Fluid-Impulse Theory: Preprint

    Energy Technology Data Exchange (ETDEWEB)

    Kok Yan Chan, G.; Sclavounos, P. D.; Jonkman, J.; Hayman, G.

    2015-04-02

    A hydrodynamics computer module was developed for the evaluation of the linear and nonlinear loads on floating wind turbines using a new fluid-impulse formulation for coupling with the FAST program. The recently developed formulation allows the computation of linear and nonlinear loads on floating bodies in the time domain and avoids the computationally intensive evaluation of temporal and nonlinear free-surface problems and efficient methods are derived for its computation. The body instantaneous wetted surface is approximated by a panel mesh and the discretization of the free surface is circumvented by using the Green function. The evaluation of the nonlinear loads is based on explicit expressions derived by the fluid-impulse theory, which can be computed efficiently. Computations are presented of the linear and nonlinear loads on the MIT/NREL tension-leg platform. Comparisons were carried out with frequency-domain linear and second-order methods. Emphasis was placed on modeling accuracy of the magnitude of nonlinear low- and high-frequency wave loads in a sea state. Although fluid-impulse theory is applied to floating wind turbines in this paper, the theory is applicable to other offshore platforms as well.

  16. On the accuracy of density functional theory and wave function methods for calculating vertical ionization energies

    Energy Technology Data Exchange (ETDEWEB)

    McKechnie, Scott [Cavendish Laboratory, Department of Physics, University of Cambridge, J J Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Booth, George H. [Theory and Simulation of Condensed Matter, King’s College London, The Strand, London WC2R 2LS (United Kingdom); Cohen, Aron J. [Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW (United Kingdom); Cole, Jacqueline M., E-mail: jmc61@cam.ac.uk [Cavendish Laboratory, Department of Physics, University of Cambridge, J J Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Argonne National Laboratory, 9700 S Cass Avenue, Argonne, Illinois 60439 (United States)

    2015-05-21

    The best practice in computational methods for determining vertical ionization energies (VIEs) is assessed, via reference to experimentally determined VIEs that are corroborated by highly accurate coupled-cluster calculations. These reference values are used to benchmark the performance of density functional theory (DFT) and wave function methods: Hartree-Fock theory, second-order Møller-Plesset perturbation theory, and Electron Propagator Theory (EPT). The core test set consists of 147 small molecules. An extended set of six larger molecules, from benzene to hexacene, is also considered to investigate the dependence of the results on molecule size. The closest agreement with experiment is found for ionization energies obtained from total energy difference calculations. In particular, DFT calculations using exchange-correlation functionals with either a large amount of exact exchange or long-range correction perform best. The results from these functionals are also the least sensitive to an increase in molecule size. In general, ionization energies calculated directly from the orbital energies of the neutral species are less accurate and more sensitive to an increase in molecule size. For the single-calculation approach, the EPT calculations are in closest agreement for both sets of molecules. For the orbital energies from DFT functionals, only those with long-range correction give quantitative agreement with dramatic failing for all other functionals considered. The results offer a practical hierarchy of approximations for the calculation of vertical ionization energies. In addition, the experimental and computational reference values can be used as a standardized set of benchmarks, against which other approximate methods can be compared.

  17. On the accuracy of density functional theory and wave function methods for calculating vertical ionization energies

    Science.gov (United States)

    McKechnie, Scott; Booth, George H.; Cohen, Aron J.; Cole, Jacqueline M.

    2015-05-01

    The best practice in computational methods for determining vertical ionization energies (VIEs) is assessed, via reference to experimentally determined VIEs that are corroborated by highly accurate coupled-cluster calculations. These reference values are used to benchmark the performance of density functional theory (DFT) and wave function methods: Hartree-Fock theory, second-order Møller-Plesset perturbation theory, and Electron Propagator Theory (EPT). The core test set consists of 147 small molecules. An extended set of six larger molecules, from benzene to hexacene, is also considered to investigate the dependence of the results on molecule size. The closest agreement with experiment is found for ionization energies obtained from total energy difference calculations. In particular, DFT calculations using exchange-correlation functionals with either a large amount of exact exchange or long-range correction perform best. The results from these functionals are also the least sensitive to an increase in molecule size. In general, ionization energies calculated directly from the orbital energies of the neutral species are less accurate and more sensitive to an increase in molecule size. For the single-calculation approach, the EPT calculations are in closest agreement for both sets of molecules. For the orbital energies from DFT functionals, only those with long-range correction give quantitative agreement with dramatic failing for all other functionals considered. The results offer a practical hierarchy of approximations for the calculation of vertical ionization energies. In addition, the experimental and computational reference values can be used as a standardized set of benchmarks, against which other approximate methods can be compared.

  18. A multilayered plate theory with transverse shear and normal warping functions

    CERN Document Server

    Loredo, A

    2014-01-01

    A multilayered plate theory which takes into account transverse shear and normal stretching is presented. The theory is based on a seven-unknowns kinematic field with five warping functions. Four warping functions are related to the transverse shear behaviour, the fifth is related to the normal stretching. The warping functions are issued from exact three-dimensional solutions. They are related to the variations of transverse shear and normal stresses computed at specific points for a simply supported bending problem. Reddy, Cho-Parmerter and (a modified version of) Beakou-Touratier theories have been retained for comparisons. Extended versions of these theories, able to manage the normal stretching, are also considered. All these theories can be emulated by the kinematic field of the present model thanks to the adaptation of the five warping functions. Results of all these theories are confronted and compared to analytical solutions, for the bending of simply supported plates. Various plates are considered, ...

  19. Computing a Function of Correlated Sources

    CERN Document Server

    Sefidgaran, Milad

    2011-01-01

    A receiver wants to compute a function f of two correlated sources X and Y and side information Z. What is the minimum number of bits that needs to be communicated by each transmitter? In this paper, we derive inner and outer bounds to the rate region of this problem which coincide in the cases where f is partially invertible and where the sources are independent given the side information. From the former case we recover the Slepian-Wolf rate region and from the latter case we recover Orlitsky and Roche's single source result.

  20. Nonequilibrium Anderson model made simple with density functional theory

    Science.gov (United States)

    Kurth, S.; Stefanucci, G.

    2016-12-01

    The single-impurity Anderson model is studied within the i-DFT framework, a recently proposed extension of density functional theory (DFT) for the description of electron transport in the steady state. i-DFT is designed to give both the steady current and density at the impurity, and it requires the knowledge of the exchange-correlation (xc) bias and on-site potential (gate). In this work we construct an approximation for both quantities which is accurate in a wide range of temperatures, gates, and biases, thus providing a simple and unifying framework to calculate the differential conductance at negligible computational cost in different regimes. Our results mark a substantial advance for DFT and may inform the construction of functionals applicable to other correlated systems.

  1. Introduction to the functional RG and applications to gauge theories

    CERN Document Server

    Gies, H

    2006-01-01

    These lectures contain an introduction to modern renormalization group (RG) methods as well as functional RG approaches to gauge theories. In the first lecture, the functional renormalization group is introduced with a focus on the flow equation for the effective average action. The second lecture is devoted to a discussion of flow equations and symmetries in general, and flow equations and gauge symmetries in particular. The third lecture deals with the flow equation in the background formalism which is particularly convenient for analytical computations of truncated flows. The fourth lecture concentrates on the transition from microscopic to macroscopic degrees of freedom; even though this is discussed here in the language and the context of QCD, the developed formalism is much more general and will be useful also for other systems.

  2. Solvation of complex surfaces via molecular density functional theory

    CERN Document Server

    Levesque, Maximilien; Rotenberg, Benjamin; Jeanmairet, Guillaume; Vuilleumier, Rodolphe; Borgis, Daniel

    2012-01-01

    We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a fully molecular level, the solvation of complex surfaces and interfaces by polar solvents. This implicit solvent method allows for the determination of structural, orientational and energetic solvation properties that are on a par with all-atom molecular simulations performed for the same system, while reducing the computer time by two orders of magnitude. This is illustrated by the study of an atomistically-resolved clay surface composed of over a thousand atoms wetted by a molecular dipolar solvent. The high numerical efficiency of the method is exploited to carry a systematic analysis of the electrostatic and non-electrostatic components of the surface-solvent interaction within the popular CLAYFF force field. Solvent energetics and structure are found to depend weakly upon ...

  3. A Grounded Theory Analysis of Introductory Computer Science Pedagogy

    Directory of Open Access Journals (Sweden)

    Jonathan Wellons

    2011-12-01

    Full Text Available Planning is a critical, early step on the path to successful program writing and a skill that is often lacking in novice programmers. As practitioners we are continually searching for or creating interventions to help our students, particularly those who struggle in the early stages of their computer science education. In this paper we report on our ongoing research of novice programming skills that utilizes the qualitative research method of grounded theory to develop theories and inform the construction of these interventions. We describe how grounded theory, a popular research method in the social sciences since the 1960’s, can lend formality and structure to the common practice of simply asking students what they did and why they did it. Further, we aim to inform the reader not only about our emerging theories on interventions for planning but also how they might collect and analyze their own data in this and other areas that trouble novice programmers. In this way those who lecture and design CS1 interventions can do so from a more informed perspective.

  4. Bond constraint theory and the quest for the glass computer

    Indian Academy of Sciences (India)

    S C Agarwal; M A Paesler; D A Baker; P C Taylor; G Lucovsky; A Edwards

    2008-02-01

    Electronic switching in amorphous chalcogenide semiconductors has been observed and studied for nearly forty years. Technological exploitation of this phenomenon has most recently emerged in DVD's where GST, a compound of germanium, antimony, and tellurium, is used to store information. We explain how GST behaves as a switch and how X-ray absorption fine structure can be used to unlock the specifics of the switching process. The tool that leads to this deeper understanding is the bond constraint theory. We explain how this theory leads to an explanation of switching and of the behavior and properties of amorphous materials in general. Finally, the prospects for developing GST-related materials into non-volatile memory media that could be the basis for glass computers are discussed.

  5. Applications of model theory to functional analysis

    CERN Document Server

    Iovino, Jose

    2014-01-01

    During the last two decades, methods that originated within mathematical logic have exhibited powerful applications to Banach space theory, particularly set theory and model theory. This volume constitutes the first self-contained introduction to techniques of model theory in Banach space theory. The area of research has grown rapidly since this monograph's first appearance, but much of this material is still not readily available elsewhere. For instance, this volume offers a unified presentation of Krivine's theorem and the Krivine-Maurey theorem on stable Banach spaces, with emphasis on the

  6. Quantum field theory and coalgebraic logic in theoretical computer science.

    Science.gov (United States)

    Basti, Gianfranco; Capolupo, Antonio; Vitiello, Giuseppe

    2017-05-04

    We suggest that in the framework of the Category Theory it is possible to demonstrate the mathematical and logical dual equivalence between the category of the q-deformed Hopf Coalgebras and the category of the q-deformed Hopf Algebras in quantum field theory (QFT), interpreted as a thermal field theory. Each pair algebra-coalgebra characterizes a QFT system and its mirroring thermal bath, respectively, so to model dissipative quantum systems in far-from-equilibrium conditions, with an evident significance also for biological sciences. Our study is in fact inspired by applications to neuroscience where the brain memory capacity, for instance, has been modeled by using the QFT unitarily inequivalent representations. The q-deformed Hopf Coalgebras and the q-deformed Hopf Algebras constitute two dual categories because characterized by the same functor T, related with the Bogoliubov transform, and by its contravariant application T(op), respectively. The q-deformation parameter is related to the Bogoliubov angle, and it is effectively a thermal parameter. Therefore, the different values of q identify univocally, and label the vacua appearing in the foliation process of the quantum vacuum. This means that, in the framework of Universal Coalgebra, as general theory of dynamic and computing systems ("labelled state-transition systems"), the so labelled infinitely many quantum vacua can be interpreted as the Final Coalgebra of an "Infinite State Black-Box Machine". All this opens the way to the possibility of designing a new class of universal quantum computing architectures based on this coalgebraic QFT formulation, as its ability of naturally generating a Fibonacci progression demonstrates. Copyright © 2017 Elsevier Ltd. All rights reserved.

  7. Instanton calculus and chiral one-point functions in supersymmetric gauge theories

    CERN Document Server

    Fujii, S; Moriyama, S; Okada, S; Fujii, Shigeyuki; Kanno, Hiroaki; Moriyama, Sanefumi; Okada, Soichi

    2007-01-01

    We compute topological one-point functions of the chiral operator Tr (\\phi^k) in the maximally confining phase of N=1 U(N) supersymmetric gauge theory, which is obtained from N=2 theory by turning on a tree level superpotential W(\\Phi). Localization theorem for toric action allows us to express these one-point functions as polynomials in the equivariant parameter \\hbar and the parameter of instanton expansion q=\\Lambda^{2N}. The chiral one-point functions are of particular interest from gauge/string theory correspondence, since they are related to the Gromov-Witten theory of P^1. Based on a combinatorial identity that gives summation formula over Young diagram of relevant functions, we find a relation among chiral one-point functions, which recursively determines the \\hbar expansion of the generating function of one-point functions.

  8. Computational Information Geometry in Statistics: Theory and Practice

    Directory of Open Access Journals (Sweden)

    Frank Critchley

    2014-05-01

    Full Text Available A broad view of the nature and potential of computational information geometry in statistics is offered.   This new area suitably extends the manifold-based approach of classical information geometry to a simplicial setting, in order to obtain an operational universal model space.   Additional underlying theory and illustrative real examples are presented.  In the infinite-dimensional case, challenges inherent in this ambitious overall agenda are highlighted and promising new methodologies indicated.

  9. New Tools for Computational Geometry and Rejuvenation of Screw Theory

    Science.gov (United States)

    Hestenes, David

    Conformal Geometric Algebraic (CGA) provides ideal mathematical tools for construction, analysis, and integration of classical Euclidean, Inversive & Projective Geometries, with practical applications to computer science, engineering, and physics. This paper is a comprehensive introduction to a CGA tool kit. Synthetic statements in classical geometry translate directly to coordinate-free algebraic forms. Invariant and covariant methods are coordinated by conformal splits, which are readily related to the literature using methods of matrix algebra, biquaternions, and screw theory. Designs for a complete system of powerful tools for the mechanics of linked rigid bodies are presented.

  10. Control of magnetotransport in quantum billiards theory, computation and applications

    CERN Document Server

    Morfonios, Christian V

    2017-01-01

    In this book the coherent quantum transport of electrons through two-dimensional mesoscopic structures is explored in dependence of the interplay between the confining geometry and the impact of applied magnetic fields, aiming at conductance controllability. After a top-down, insightful presentation of the elements of mesoscopic devices and transport theory, a computational technique which treats multiterminal structures of arbitrary geometry and topology is developed. The method relies on the modular assembly of the electronic propagators of subsystems which are inter- or intra-connected providing large flexibility in system setups combined with high computational efficiency. Conductance control is first demonstrated for elongated quantum billiards and arrays thereof where a weak magnetic field tunes the current by phase modulation of interfering lead-coupled states geometrically separated from confined states. Soft-wall potentials are then employed for efficient and robust conductance switching by isolating...

  11. Real Computation with Few Discrete Advice: A Complexity Theory of Nonuniform Computability

    CERN Document Server

    Ziegler, Martin

    2008-01-01

    It is folklore particularly in numerical and computer sciences that, instead of solving some general problem f:A->B, additional structural information about the input x in A (that is any kind of promise that x belongs to a certain subset A' of A) should be taken advantage of. Some examples from real number computation show that such discrete advice can even make the difference between computability and uncomputability. We turn this into a both topological and combinatorial complexity theory of information, investigating for several practical problems how much advice is necessary and sufficient to render them computable. Specifically, finding a nontrivial solution to a homogeneous equation A*x=0 for a given singular real nxn-matrix A is possible when knowing rank(A)=0,1,...,n-1; and we show this to be best possible!

  12. Density functional theory and multiscale materials modeling

    Indian Academy of Sciences (India)

    Swapan K Ghosh

    2003-01-01

    One of the vital ingredients in the theoretical tools useful in materials modeling at all the length scales of interest is the concept of density. In the microscopic length scale, it is the electron density that has played a major role in providing a deeper understanding of chemical binding in atoms, molecules and solids. In the intermediate mesoscopic length scale, an appropriate picture of the equilibrium and dynamical processes has been obtained through the single particle number density of the constituent atoms or molecules. A wide class of problems involving nanomaterials, interfacial science and soft condensed matter has been addressed using the density based theoretical formalism as well as atomistic simulation in this regime. In the macroscopic length scale, however, matter is usually treated as a continuous medium and a description using local mass density, energy density and other related density functions has been found to be quite appropriate. A unique single unified theoretical framework that emerges through the density concept at these diverse length scales and is applicable to both quantum and classical systems is the so called density functional theory (DFT) which essentially provides a vehicle to project the many-particle picture to a single particle one. Thus, the central equation for quantum DFT is a one-particle Schrödinger-like Kohn–Sham equation, while the same for classical DFT consists of Boltzmann type distributions, both corresponding to a system of noninteracting particles in the field of a density-dependent effective potential. Selected illustrative applications of quantum DFT to microscopic modeling of intermolecular interaction and that of classical DFT to a mesoscopic modeling of soft condensed matter systems are presented.

  13. Functional impulsivity and reinforcement sensitivity theory.

    Science.gov (United States)

    Smillie, Luke D; Jackson, Chris J

    2006-02-01

    In this article, we attempt to integrate Dickman's (1990) descriptive concept of Functional Impulsivity (FI) with Gray's (1970, 1991) Reinforcement Sensitivity Theory (RST). Specifically, we consider that FI bears great conceptual similarity to Gray's concept of reward-reactivity, which is thought to be caused by the combined effects of a Behavioral Activation System (BAS) and Behavioral Inhibition System (BIS). In our first study, we examine the construct validity and structural correlates of FI. Results indicate that FI is related positively to measures of BAS and Extraversion, negatively to measures of BIS and Neuroticism, and is separate from Psychoticism and typical trait Impulsivity, which Dickman calls Dysfunctional Impulsivity (DI). In our second study, we use a go/no-go discrimination task to examine the relationship between FI and response bias under conditions of rewarding and punishing feedback. Results indicate that FI, along with two measures of BAS, predicted the development of a response bias for the rewarded alternative. In comparison, high DI appeared to reflect indifference toward either reward or punishment. We consider how these findings might reconcile the perspectives of Gray and Dickman and help clarify the broader understanding of Impulsivity.

  14. Combining Molecular Dynamics and Density Functional Theory

    Science.gov (United States)

    Kaxiras, Efthimios

    2015-03-01

    The time evolution of a system consisting of electrons and ions is often treated in the Born-Oppenheimer approximation, with electrons in their instantaneous ground state. This approach cannot capture many interesting processes that involved excitation of electrons and its effects on the coupled electron-ion dynamics. The time scale needed to accurately resolve the evolution of electron dynamics is atto-seconds. This poses a challenge to the simulation of important chemical processes that typically take place on time scales of pico-seconds and beyond, such as reactions at surfaces and charge transport in macromolecules. We will present a methodology based on time-dependent density functional theory for electrons, and classical (Ehrenfest) dynamics for the ions, that successfully captures such processes. We will give a review of key features of the method and several applications. These illustrate how the atomic and electronic structure evolution unravels the elementary steps that constitute a chemical reaction. In collaboration with: G. Kolesov, D. Vinichenko, G. Tritsaris, C.M. Friend, Departments of Physics and of Chemistry and Chemical Biology.

  15. Density functional theory investigations of radical scavenging activity of 3′-Methyl-quercetin

    Directory of Open Access Journals (Sweden)

    Abdullah G. Al-Sehemi

    2016-09-01

    Full Text Available The possible eight rotamers of 3′-Methyl-quercetin have been optimized by using density functional theory (DFT at B3LYP/6-31G∗ level of theory. The molecular structure and molecular properties of the most stable rotamers have been investigated at the same level of theory. We have computed the descriptors; electronegativity (χ, hardness (η, electrophilicity (ω, softness (S and electrophilicity index (ωi by DFT approach. We have shed light on the structure–property relationship. The absorption spectrum has been computed by time dependent density functional theory (TD-DFT at TD-B3LYP/6-31G∗ level of theory. Radical scavenging activity has been explained on the basis of bond dissociation enthalpy (BDE and the adiabatic ionization potential (IP. Two mechanisms have been explained for the radical scavenging processes, i.e., hydrogen atom transfer and one-electron transfer.

  16. Computer assistance in clinical functional analysis.

    Science.gov (United States)

    Ahlers, M O; Jakstat, H A

    2002-10-01

    The use of computers in the dental practice has been primarily restricted to the acquisition of billing data. Additional possibilities for use of PCs exist in diagnostic data acquisition and evaluation; clinical functional analysis seems a particularly suitable application. Such software is now available: CMDfact. Dentally, it is based on a previously developed and published examination and documentation system, the graphic user interface of which is used in the newly developed software. After the examination data have been acquired by mouse click or numerical entry, these are available for evaluation. A special function, the "Diagnosis pilot" is integrated to support the user. This helps in the assignment of the appropriate "Initial diagnoses", since it brings together the individually existing principal symptoms and suitable diagnoses for the initial diagnosis in question and also states which diagnoses "would be appropriate" for this, but are not available. With 3D animation, the software also helps the dentist to explain aspects of CMD to patients. The software also assists the dentist with a detailed multimedia help system, which provides context-sensitive help for every examination step. These help functions explain the sense of the relevant examinations, their performance and evaluation in the form of short texts and explanatory photographs and videos.

  17. Towards a Density Functional Theory Exchange-Correlation Functional able to describe localization/delocalization

    Science.gov (United States)

    Mattsson, Ann E.; Wills, John M.

    2013-03-01

    The inability to computationally describe the physics governing the properties of actinides and their alloys is the poster child of failure of existing Density Functional Theory exchange-correlation functionals. The intricate competition between localization and delocalization of the electrons, present in these materials, exposes the limitations of functionals only designed to properly describe one or the other situation. We will discuss the manifestation of this competition in real materials and propositions on how to construct a functional able to accurately describe properties of these materials. I addition we will discuss both the importance of using the Dirac equation to describe the relativistic effects in these materials, and the connection to the physics of transition metal oxides. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  18. Determination of plutonium temperature using the special trans functions theory

    Directory of Open Access Journals (Sweden)

    Perović Slavica M.

    2010-01-01

    Full Text Available The problem of estimating plutonium temperature by an iterative procedure based on the special trans functions theory has been studied in some detail. In theory, the differential linear plutonium temperature equation can be effectively reduced to a non-linear functional transcendental equation solvable by special trans functions theory. This approach is practically invariant under the starting plutonium temperature value. This is significant, because the said iterative special trans functions theory does not depend on the password data of the plutonium cargo. Obtained numerical results and graphical simulations confirm the applicability of such approach.

  19. System, subsystem, hive: boundary problems in computational theories of consciousness

    Directory of Open Access Journals (Sweden)

    Tomer Fekete

    2016-07-01

    Full Text Available A computational theory of consciousness should include a quantitative measure of consciousness, or MoC, that (i would reveal to what extent a given system is conscious, (ii would make it possible to compare not only different systems, but also the same system at different times, and (iii would be graded, because so is consciousness. However, unless its design is properly constrained, such an MoC gives rise to what we call the boundary problem: an MoC that labels a system as conscious will do so for some – perhaps most – of its subsystems, as well as for irrelevantly extended systems (e.g., the original system augmented with physical appendages that contribute nothing to the properties supposedly supporting consciousness, and for aggregates of individually conscious systems (e.g., groups of people. This problem suggests that the properties that are being measured are epiphenomenal to consciousness, or else it implies a bizarre proliferation of minds. We propose that a solution to the boundary problem can be found by identifying properties that are intrinsic or systemic: properties that clearly differentiate between systems whose existence is a matter of fact, as opposed to those whose existence is a matter of interpretation (in the eye of the beholder. We argue that if a putative MoC can be shown to be systemic, this ipso facto resolves any associated boundary issues. As test cases, we analyze two recent theories of consciousness in light of our definitions: the Integrated Information Theory and the Geometric Theory of consciousness.

  20. Density Function Theory Studies on Reaction of HCS with OH

    Institute of Scientific and Technical Information of China (English)

    PEI Ke-Mei; LI Yi-Min; LI Hai-Yang

    2003-01-01

    The exothermic reaction of HCS with OH on the single-state potential energy surface was explored by means of Density Function Theory(DFT). The equilibrium structural parameters, the harmonic vibrational frequencies, the total energies and the zero point energies(ZPE) of all the species in the reaction were computed. Six intermediates and seven transition states were located, three exothermic channels were found. The frequency analysis and the Intrinsic Reaction Coordinate(IRC) calculation confirm that the transitions are truthful. The results indicate that there are three exothermic channels and their corresponding products are: P1(H2O+CS), P2(H2S+CO), P3(OCS+H2), and P1 has a larger branch ratio.

  1. Electrostatic potential of several small molecules from density functional theory

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    A number of density functional theory (DFT) methods were used to calculate the electrostatic potential for the series of molecules N2, F2, NH3, H2O, CHF3, CHCl3, C6H6, TiF4, CO(NH2)2 and C4H5N3O compared with QCISD (quadratic configuration interaction method including single and double substitutions) results. Comparisons were made between the DFT computed results and the QCISD ab initio ones and MP2 ab initio ones, compared with the root-mean-square deviation and electrostatic potential difference contours figures. It was found that the hybrid DFT method B3LYP, yields electrostatic potential in good agreement with the QCISD results. It is suggest this is a useful approach, especially for large molecules that are difficult to study by ab initio methods.

  2. Correlation Functions in non critical (super) string theory

    CERN Document Server

    Abdalla, Elcio; Dalmazi, D; Harada, K

    1992-01-01

    We consider the correlation functions of the tachyon vertex operator of the super Liouville theory coupled to matter fields in the super Coulomb gas formulation, on world sheets with spherical topology. After integrating over the zero mode and assuming that the $s$ parameter takes an integer value, we subsequently continue it to an arbitrary real number and compute the correlators in a closed form. We also included an arbitrary number of screening charges and, as a result, after renormalizing them, as well as the external legs and the cosmological constant, the form of the final amplitudes do not modify. The result is remarkably parallel to the bosonic case. For completeness, we discussed the calculation of bosonic correlators including arbitrary screening charges.

  3. Pre-allocation Strategies of Computational Resources in Cloud Computing using Adaptive Resonance Theory-2

    CERN Document Server

    Nair, T R Gopalakrishnan

    2012-01-01

    One of the major challenges of cloud computing is the management of request-response coupling and optimal allocation strategies of computational resources for the various types of service requests. In the normal situations the intelligence required to classify the nature and order of the request using standard methods is insufficient because the arrival of request is at a random fashion and it is meant for multiple resources with different priority order and variety. Hence, it becomes absolutely essential that we identify the trends of different request streams in every category by auto classifications and organize preallocation strategies in a predictive way. It calls for designs of intelligent modes of interaction between the client request and cloud computing resource manager. This paper discusses about the corresponding scheme using Adaptive Resonance Theory-2.

  4. Conference Report on Modern Developments in Computability Theory and Its Applications

    Institute of Scientific and Technical Information of China (English)

    2012-01-01

    "The 2012 China-Germany Symposium on Modern Development in Computability Theory and Its Applications" was concerned with new developments in computability theory, and aimed at the cooperation of Chinese and German computation scientists. It was held in Sun Yat-sen University, Guangzhou, China, during 17th to 22nd, September. During the symposium, scientists shared their recent works, exchanged different ideas, and discussed the future collaboration on computability theory. The following summaries the talks of this symposium.

  5. Theory and algorithms to compute Helfrich bending forces: a review

    Science.gov (United States)

    Guckenberger, Achim; Gekle, Stephan

    2017-05-01

    Cell membranes are vital to shield a cell’s interior from the environment. At the same time they determine to a large extent the cell’s mechanical resistance to external forces. In recent years there has been considerable interest in the accurate computational modeling of such membranes, driven mainly by the amazing variety of shapes that red blood cells and model systems such as vesicles can assume in external flows. Given that the typical height of a membrane is only a few nanometers while the surface of the cell extends over many micrometers, physical modeling approaches mostly consider the interface as a two-dimensional elastic continuum. Here we review recent modeling efforts focusing on one of the computationally most intricate components, namely the membrane’s bending resistance. We start with a short background on the most widely used bending model due to Helfrich. While the Helfrich bending energy by itself is an extremely simple model equation, the computation of the resulting forces is far from trivial. At the heart of these difficulties lies the fact that the forces involve second order derivatives of the local surface curvature which by itself is the second derivative of the membrane geometry. We systematically derive and compare the different routes to obtain bending forces from the Helfrich energy, namely the variational approach and the thin-shell theory. While both routes lead to mathematically identical expressions, so-called linear bending models are shown to reproduce only the leading order term while higher orders differ. The main part of the review contains a description of various computational strategies which we classify into three categories: the force, the strong and the weak formulation. We finally give some examples for the application of these strategies in actual simulations.

  6. Correlation of the structural information obtained for europium-chelate ensembles from gas-phase photoluminescence and ion-mobility spectroscopy with density-functional computations and ligand-field theory.

    Science.gov (United States)

    Greisch, Jean-François; Chmela, Jiří; Harding, Michael E; Wunderlich, Dirk; Schäfer, Bernhard; Ruben, Mario; Klopper, Wim; Schooss, Detlef; Kappes, Manfred M

    2017-02-22

    We report a combined investigation of europium(iii)9-oxo-phenalen-1-one (PLN) coordination complexes, [Eu(PLN)4AE](+) with AE = Mg, Ca, and Sr, using gas-phase photoluminescence, trapped ion-mobility spectrometry and density-functional computations. In order to sort out the structural impact of the alkali earth dications on the photoluminescence spectra, the experimental data are compared to the predicted ligand-field splittings as well as to the collision cross-sections for different isomers of [Eu(PLN)4AE](+). The best fitting interpretation is that one isomer family predominantly contributes to the recorded luminescence. The present work demonstrates the complexity of the coordination patterns of multicenter lanthanoid chelates involved in dynamical equilibria and the pertinence of using isolation techniques to elucidate their photophysical properties.

  7. Elements of the theory of functions

    CERN Document Server

    Knopp, Konrad

    2016-01-01

    Well-known book provides a clear, concise review of complex numbers and their geometric representation; linear functions and circular transformations; sets, sequences, and power series; analytic functions and conformal mapping; and elementary functions. 1952 edition.

  8. On the Nominalization from the Functional Grammar Theory Perspective

    Institute of Scientific and Technical Information of China (English)

    管梦迪

    2014-01-01

    this paper intends to explore the phenomena of nominalization from the perspective of Functional Grammar Theory. With the brief interpretation of the nominalization functioning in the text, it is hoped to make a bet er understanding about the nominalization.

  9. Computing Lagrangian coherent structures from their variational theory.

    Science.gov (United States)

    Farazmand, Mohammad; Haller, George

    2012-03-01

    Using the recently developed variational theory of hyperbolic Lagrangian coherent structures (LCSs), we introduce a computational approach that renders attracting and repelling LCSs as smooth, parametrized curves in two-dimensional flows. The curves are obtained as trajectories of an autonomous ordinary differential equation for the tensor lines of the Cauchy-Green strain tensor. This approach eliminates false positives and negatives in LCS detection by separating true exponential stretching from shear in a frame-independent fashion. Having an explicitly parametrized form for hyperbolic LCSs also allows for their further in-depth analysis and accurate advection as material lines. We illustrate these results on a kinematic model flow and on a direct numerical simulation of two-dimensional turbulence.

  10. Ad Translation from the Perspective of Functional Theory

    Institute of Scientific and Technical Information of China (English)

    张海强

    2015-01-01

    Advertising translation,as a tool of promoting sales,plays an increasingly important part in the international arena.The objective of advertising translation is to persuade customers to make purchase or buy services.Therefore,functional theory is put forward to analyze advertising translation.Advertising translation is explored from the perspective of functional theory by reviewing Vermeer’s Skopos theory.Successful translation strategies such as structure-borrowing translation,Creative Translation and zero-translation are discussed through specific examples.It proves that advertising translation can be guided by functional theory.

  11. Ad Translation from the Perspective of Functional Theory

    Institute of Scientific and Technical Information of China (English)

    张海强

    2015-01-01

    Advertising translation,as a tool of promoting sales,plays an increasingly important part in the international arena.The objective of advertising translation is to persuade customers to make purchase or buy services.Therefore,functional theory is put forward to analyze advertising translation. Advertising translation is explored from the perspective of functional theory by reviewing Vermeer’s Skopos theory. Successful translation strategies such as structure-borrowing translation,Creative Translation and zero-translation are discussed through specific examples.It proves that advertising translation can be guided by functional theory.

  12. International assessment of functional computer abilities

    NARCIS (Netherlands)

    Anderson, Ronald E.; Collis, Betty

    1993-01-01

    After delineating the major rationale for computer education, data are presented from Stage 1 of the IEA Computers in Education Study showing international comparisons that may reflect differential priorities. Rapid technological change and the lack of consensus on goals of computer education impede

  13. Sternheimer shieldings and EFG polarizabilities: a density-functional theory study

    Science.gov (United States)

    Rizzo, Antonio; Ruud, Kenneth; Helgaker, Trygve; Sałek, Paweł; Ågren, Hans; Vahtras, Olav

    2003-04-01

    The electric field gradient (EFG) at the nucleus, the generalized Sternheimer shielding constants, and the EFG hyperpolarizabilities of a set of reference molecules are computed using analytic density-functional (up to quadratic) response theory. At the three-parameter Becke-Lee-Yang-Parr (B3LYP) level, density functional theory (DFT) underestimates correlation effects compared with other approaches such as coupled-cluster and multiconfigurational self-consistent field. For the prediction of EFG properties of hydrogen nuclei and electron-rich atoms such as halides, DFT/B3LYP provides results even less reliable than Hartree-Fock theory.

  14. Relativistic Adiabatic Time-Dependent Density Functional Theory Using Hybrid Functionals and Noncollinear Spin Magnetization

    DEFF Research Database (Denmark)

    Bast, Radovan; Jensen, Hans Jørgen Aagaard; Saue, Trond

    2009-01-01

    We report an implementation of adiabatic time-dependent density functional theory based on the 4-component relativistic Dirac-Coulomb Hamiltonian and a closed-shell reference. The implementation includes noncollinear spin magnetization and full derivatives of functionals, including hybrid...... and time reversal symmetry on trial vectors to obtain even better reductions in terms of memory and run time, and without invoking approximations. Further reductions are obtained by exploiting point group symmetries for D2h and subgroups in a symmetry scheme where symmetry reductions translate...... into reduction of algebra from quaternion to complex or real. For hybrid GGAs with noncollinear spin magnetization we derive a new computationally advantageous equation for the full second variational derivatives of such exchange-correlation functionals. We apply our implementation to calculations on the ns2...

  15. A Theory of Decomposition of Complex Chemical Networks using the Hill Functions

    CERN Document Server

    Chikayama, Eisuke

    2014-01-01

    The design and synthesis of complex and large mimicked biochemical networks de novo is an unsolved problem in synthetic biology. To address this limitation without resorting to ad hoc computations and experiments, a predictive mathematical theory is required to reduce these complex chemical networks into natural physico-chemical expressions. Here we provide a mathematical theory that offers a physico-chemical expression for a large chemical network that is almost arbitrarily both nonlinear and complex. Unexpectedly, the theory demonstrates that such networks can be decomposed into reactions based solely on the Hill equation, a simple chemical logic gate. This theory, analogous to implemented electrical logic gates or functional algorithms in a computer, is proposed for implementing regulated sequences of functional chemical reactions, such as mimicked genes, transcriptional regulation, signal transduction, protein interaction, and metabolic networks, into an artificial designed chemical network.

  16. Systems Theory as a Conceptual and Organizational Framework for Computational and Inferential Chemistry.

    Science.gov (United States)

    Lacy, Mark E.

    1986-01-01

    Provides general background on basic concepts of systems theory. Discusses applications of systems theory to computational and inferential chemistry in molecular and reaction systems, systems analysis, and synthesis. Describes methodology for studying chemical systems by computer and gives advantages of an integrated computational environment. (JM)

  17. Chiroptical Properties of Amino Acids: A Density Functional Theory Study

    Directory of Open Access Journals (Sweden)

    Martine Adrian-Scotto

    2010-04-01

    Full Text Available Amino acids are involved in many scientific theories elucidating possible origins of life on Earth. One of the challenges when discussing the evolutionary origin of biopolymers such as proteins and oligonucleotides in living organisms is the phenomenon that these polymers implement monomers of exclusively one handedness, a feature called biomolecular homochirality. Many attempts have been made to understand this process of racemic symmetry breaking. Assuming an extraterrestrial origin of the molecular building blocks of living organisms, their susceptibility to asymmetric photolysis by the absorption of circularly polarized electromagnetic radiation in interstellar space was proposed. In order to predict whether the interaction of circularly polarized light with various racemic amino acids can induce an enantiomeric excess, we investigated the electronic and chiroptical properties of the amino acids valine and isovaline by a molecular modelling approach based on quantum chemistry (Density Functional Theory. The average spectra of both L-valine and L-isovaline have been produced on the basis of Boltzmann population analysis using computed spectra for the various conformations of each amino acid.

  18. Advances in random matrix theory, zeta functions, and sphere packing.

    Science.gov (United States)

    Hales, T C; Sarnak, P; Pugh, M C

    2000-11-21

    Over four hundred years ago, Sir Walter Raleigh asked his mathematical assistant to find formulas for the number of cannonballs in regularly stacked piles. These investigations aroused the curiosity of the astronomer Johannes Kepler and led to a problem that has gone centuries without a solution: why is the familiar cannonball stack the most efficient arrangement possible? Here we discuss the solution that Hales found in 1998. Almost every part of the 282-page proof relies on long computer verifications. Random matrix theory was developed by physicists to describe the spectra of complex nuclei. In particular, the statistical fluctuations of the eigenvalues ("the energy levels") follow certain universal laws based on symmetry types. We describe these and then discuss the remarkable appearance of these laws for zeros of the Riemann zeta function (which is the generating function for prime numbers and is the last special function from the last century that is not understood today.) Explaining this phenomenon is a central problem. These topics are distinct, so we present them separately with their own introductory remarks.

  19. Insights into phase transitions and entanglement from density functional theory

    Science.gov (United States)

    Wei, Bo-Bo

    2016-11-01

    Density functional theory (DFT) has met great success in solid state physics, quantum chemistry and in computational material sciences. In this work we show that DFT could shed light on phase transitions and entanglement at finite temperatures. Specifically, we show that the equilibrium state of an interacting quantum many-body system which is in thermal equilibrium with a heat bath at a fixed temperature is a universal functional of the first derivatives of the free energy with respect to temperature and other control parameters respectively. This insight from DFT enables us to express the average value of any physical observable and any entanglement measure as a universal functional of the first derivatives of the free energy with respect to temperature and other control parameters. Since phase transitions are marked by the nonanalytic behavior of free energy with respect to control parameters, the physical quantities and entanglement measures may present nonanalytic behavior at critical point inherited from their dependence on the first derivative of free energy. We use two solvable models to demonstrate these ideas. These results give new insights for phase transitions and provide new profound connections between entanglement and phase transitions in interacting quantum many-body physics.

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

    Science.gov (United States)

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

    2013-01-01

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

  1. Hybrid density functional theory LCAO calculations on phonons in Ba (Ti,Zr,Hf) O3

    OpenAIRE

    Evaestov, Robert A

    2010-01-01

    Phonon frequencies at {\\Gamma},X,M,R-points of Brilloin zone in cubic phase of Ba(Ti,Zr,Hf)O3 were first time calculated by frozen phonon method using density functional theory (DFT) with hybrid exchange correlation functional PBE0. The calculations use linear combination of atomic orbitals (LCAO) basis functions as implemented in CRYSTAL09 computer code. The Powell algorithm was applied for basis set optimization. In agreement with the experimental observations the structural instability via...

  2. Theory of mind and neurocognitive functioning in schizophrenia

    Directory of Open Access Journals (Sweden)

    Rumyantseva E.E.

    2016-02-01

    Full Text Available The aim of this work was to study the problem of interrelation between theory of mind and neurocognitive functioning in schizophrenia. Tasks: analysis of the literature on the problem of interrelation of theory of mind and neurocognitive functioning in schizophrenia. Subject of research: interrelation of theory of mind and neurocognitive functioning. Research hypothesis: the state of the mental model correlated with neurocognitive functioning. Registered a decline in the functioning of theory of mind in schizophrenia. It is known that hypofrontality in schizophrenia determines the reduction of social perception. A number of authors allocate structures in the brain, providing mental models: regions of the medial prefrontal cortex and posttemporal areas, including the temporo parietal region. Some studies found relationship between the theory of mind and memory, executive functions. However, there are studies, which has not been found the interrelation between theory of mind and neurocognitive functioning. Nonetheless, some studies concluded that currently there is no consensus about the influence of neurocognitive functioning on the theory of mind in schizophrenia.

  3. Density Functional Theory Studies of Magnetically Confined Fermi Gas

    Institute of Scientific and Technical Information of China (English)

    陈宇俊; 马红孺

    2001-01-01

    A theory is developed for magnetically confined Fermi gas at a low temperature based on the density functional theory. The theory is illustrated by the numerical calculation of the density distributions of Fermi atoms 40K with parameters according to DeMarco and Jin's experiment [Science, 285(1999)1703]. Our results are in close agreement with the experiment. To check the theory, we also performed calculations using our theory at a high temperature, which compared very well to the results of the classical limit.

  4. Theory-Based Lexicographical Methods in a Functional Perspective

    DEFF Research Database (Denmark)

    Tarp, Sven

    2014-01-01

    This contribution provides an overview of some of the methods used in relation to the function theory. It starts with a definition of the concept of method and the relation existing between theory and method. It establishes an initial distinction between artisanal and theory-based methods...... of various methods used in the different sub-phases of the overall dictionary compilation process, from the making of the concept to the preparation for publication on the chosen media, with focus on the Internet. Finally, it briefly discusses some of the methods used to create and test the function theory...

  5. A computer-supported method to reveal and assess Personal Professional Theories in vocational education

    NARCIS (Netherlands)

    van den Bogaart, Antoine C.M.; Bilderbeek, Richardus; Schaap, Harmen; Hummel, Hans G.K.; Kirschner, Paul A.

    2016-01-01

    This article introduces a dedicated, computer-supported method to construct and formatively assess open, annotated concept maps of Personal Professional Theories (PPTs). These theories are internalised, personal bodies of formal and practical knowledge, values, norms and convictions that professiona

  6. Turing’s algorithmic lens: From computability to complexity theory

    Directory of Open Access Journals (Sweden)

    Díaz, Josep

    2013-12-01

    Full Text Available The decidability question, i.e., whether any mathematical statement could be computationally proven true or false, was raised by Hilbert and remained open until Turing answered it in the negative. Then, most efforts in theoretical computer science turned to complexity theory and the need to classify decidable problems according to their difficulty. Among others, the classes P (problems solvable in polynomial time and NP (problems solvable in non-deterministic polynomial time were defined, and one of the most challenging scientific quests of our days arose: whether P = NP. This still open question has implications not only in computer science, mathematics and physics, but also in biology, sociology and economics, and it can be seen as a direct consequence of Turing’s way of looking through the algorithmic lens at different disciplines to discover how pervasive computation is.La cuestión de la decidibilidad, es decir, si es posible demostrar computacionalmente que una expresión matemática es verdadera o falsa, fue planteada por Hilbert y permaneció abierta hasta que Turing la respondió de forma negativa. Establecida la no-decidibilidad de las matemáticas, los esfuerzos en informática teórica se centraron en el estudio de la complejidad computacional de los problemas decidibles. En este artículo presentamos una breve introducción a las clases P (problemas resolubles en tiempo polinómico y NP (problemas resolubles de manera no determinista en tiempo polinómico, al tiempo que exponemos la dificultad de establecer si P = NP y las consecuencias que se derivarían de que ambas clases de problemas fueran iguales. Esta cuestión tiene implicaciones no solo en los campos de la informática, las matemáticas y la física, sino también para la biología, la sociología y la economía. La idea seminal del estudio de la complejidad computacional es consecuencia directa del modo en que Turing abordaba problemas en diferentes ámbitos mediante lo

  7. International Workshop on Electronic Density Functional Theory : Recent Progress and New Directions

    CERN Document Server

    Vignale, Giovanni; Das, Mukunda

    1998-01-01

    This book is an outcome of the International Workshop on Electronic Density Functional Theory, held at Griffith University in Brisbane, Australia, in July 1996. Density functional theory, standing as it does at the boundary between the disciplines of physics, chemistry, and materials science, is a great mixer. Invited experts from North America, Europe, and Australia mingled with students from several disciplines, rapidly taking up the informal style for which Australia is famous. A list of participants is given at the end of the book. Density functional theory (DFT) is a subtle approach to the very difficult problem of predicting the behavior of many interacting particles. A major application is the study of many-electron systems. This was the workshop theme, embracing inter alia computational chemistry and condensed matter physics. DFT circumvents the more conceptually straightforward (but more computationally intensive) approach in which one solves the many-body Schrodinger equation. It relies instead on r...

  8. Seiberg Duality, Quiver Gauge Theories, and Ihara Zeta Function

    CERN Document Server

    Zhou, Da; He, Yang-Hui

    2015-01-01

    We study Ihara zeta function for graphs in the context of quivers arising from gauge theories, especially under Seiberg duality transformations. The distribution of poles is studied as we proceed along the duality tree, in light of the weak and strong graph versions of the Riemann Hypothesis. As a by-product, we find a refined version of Ihara zeta function to be the generating function for the generic superpotential of the gauge theory.

  9. On the Weak Computability of Continuous Real Functions

    Directory of Open Access Journals (Sweden)

    Matthew S. Bauer

    2010-06-01

    Full Text Available In computable analysis, sequences of rational numbers which effectively converge to a real number x are used as the (rho- names of x. A real number x is computable if it has a computable name, and a real function f is computable if there is a Turing machine M which computes f in the sense that, M accepts any rho-name of x as input and outputs a rho-name of f(x for any x in the domain of f. By weakening the effectiveness requirement of the convergence and classifying the converging speeds of rational sequences, several interesting classes of real numbers of weak computability have been introduced in literature, e.g., in addition to the class of computable real numbers (EC, we have the classes of semi-computable (SC, weakly computable (WC, divergence bounded computable (DBC and computably approximable real numbers (CA. In this paper, we are interested in the weak computability of continuous real functions and try to introduce an analogous classification of weakly computable real functions. We present definitions of these functions by Turing machines as well as by sequences of rational polygons and prove these two definitions are not equivalent. Furthermore, we explore the properties of these functions, and among others, show their closure properties under arithmetic operations and composition.

  10. Dynamic density functional theory for nucleation: Non-classical predictions of mesoscopic nucleation theory

    Science.gov (United States)

    Duran-Olivencia, Miguel A.; Yatsyshin, Peter; Lutsko, James F.; Kalliadasis, Serafim

    2016-11-01

    Classical density functional theory (DFT) for fluids and its dynamic extension (DDFT) provide an appealing mean-field framework for describing equilibrium and dynamics of complex soft matter systems. For a long time, homogeneous nucleation was considered to be outside the limits of applicability of DDFT. However, our recently developed mesoscopic nucleation theory (MeNT) based on fluctuating hydrodynamics, reconciles the inherent randomness of the nucleation process with the deterministic nature of DDFT. It turns out that in the weak-noise limit, the most likely path (MLP) for nucleation to occur is determined by the DDFT equations. We present computations of MLPs for homogeneous and heterogeneous nucleation in colloidal suspensions. For homogeneous nucleation, the MLP obtained is in excellent agreement with the reduced order-parameter description of MeNT, which predicts a multistage nucleation pathway. For heterogeneous nucleation, the presence of impurities in the fluid affects the MLP, but remarkably, the overall qualitative picture of homogeneous nucleation persists. Finally, we highlight the use of DDFT as a simulation tool, which is especially appealing as there are no known applications of MeNT to heterogeneous nucleation. We acknowledge financial support from the European Research Council via Advanced Grant No. 247031 and from EPSRC via Grants No. EP/L020564 and EP/L025159.

  11. Efficient classical density-functional theories of rigid-molecular fluids and a simplified free energy functional for liquid water

    CERN Document Server

    Sundararaman, Ravishankar

    2014-01-01

    Classical density-functional theory provides an efficient alternative to molecular dynamics simulations for understanding the equilibrium properties of inhomogeneous fluids. However, application of density-functional theory to multi-site molecular fluids has so far been limited by complications due to the implicit molecular geometry constraints on the site densities, whose resolution typically requires expensive Monte Carlo methods. Here, we present a general scheme of circumventing this so-called inversion problem: compressed representations of the orientation density. This approach allows us to combine the superior iterative convergence properties of multipole representations of the fluid configuration with the improved accuracy of site-density functionals. Next, from a computational perspective, we show how to extend the DFT++ algebraic formulation of electronic density-functional theory to the classical fluid case and present a basis-independent discretization of our formulation for molecular classical de...

  12. Universality principle and the development of classical density functional theory

    Institute of Scientific and Technical Information of China (English)

    周世琦; 张晓琪

    2002-01-01

    The universality principle of the free energy density functional and the ‘test particle' trick by Percus are combined to construct the approximate free energy density functional or its functional derivative. Information about the bulk fluid ralial distribution function is integrated into the density functional approximation directly for the first time in the present methodology. The physical foundation of the present methodology also applies to the quantum density functional theory.

  13. Density functional theory based generalized effective fragment potential method

    Energy Technology Data Exchange (ETDEWEB)

    Nguyen, Kiet A., E-mail: kiet.nguyen@wpafb.af.mil, E-mail: ruth.pachter@wpafb.af.mil [Air Force Research Laboratory, Wright-Patterson Air Force Base, Ohio 45433 (United States); UES, Inc., Dayton, Ohio 45432 (United States); Pachter, Ruth, E-mail: kiet.nguyen@wpafb.af.mil, E-mail: ruth.pachter@wpafb.af.mil [Air Force Research Laboratory, Wright-Patterson Air Force Base, Ohio 45433 (United States); Day, Paul N. [Air Force Research Laboratory, Wright-Patterson Air Force Base, Ohio 45433 (United States); General Dynamics Information Technology, Inc., Dayton, Ohio 45431 (United States)

    2014-06-28

    We present a generalized Kohn-Sham (KS) density functional theory (DFT) based effective fragment potential (EFP2-DFT) method for the treatment of solvent effects. Similar to the original Hartree-Fock (HF) based potential with fitted parameters for water (EFP1) and the generalized HF based potential (EFP2-HF), EFP2-DFT includes electrostatic, exchange-repulsion, polarization, and dispersion potentials, which are generated for a chosen DFT functional for a given isolated molecule. The method does not have fitted parameters, except for implicit parameters within a chosen functional and the dispersion correction to the potential. The electrostatic potential is modeled with a multipolar expansion at each atomic center and bond midpoint using Stone's distributed multipolar analysis. The exchange-repulsion potential between two fragments is composed of the overlap and kinetic energy integrals and the nondiagonal KS matrices in the localized molecular orbital basis. The polarization potential is derived from the static molecular polarizability. The dispersion potential includes the intermolecular D3 dispersion correction of Grimme et al. [J. Chem. Phys. 132, 154104 (2010)]. The potential generated from the CAMB3LYP functional has mean unsigned errors (MUEs) with respect to results from coupled cluster singles, doubles, and perturbative triples with a complete basis set limit (CCSD(T)/CBS) extrapolation, of 1.7, 2.2, 2.0, and 0.5 kcal/mol, for the S22, water-benzene clusters, water clusters, and n-alkane dimers benchmark sets, respectively. The corresponding EFP2-HF errors for the respective benchmarks are 2.41, 3.1, 1.8, and 2.5 kcal/mol. Thus, the new EFP2-DFT-D3 method with the CAMB3LYP functional provides comparable or improved results at lower computational cost and, therefore, extends the range of applicability of EFP2 to larger system sizes.

  14. Peplau in cyberspace: an analysis of Peplau's Interpersonal Relations Theory and computer-mediated communication.

    Science.gov (United States)

    Hrabe, David P

    2005-05-01

    This paper explores the applicability of Peplau's Interpersonal Relations Theory to the context of computer-mediated communication. Although Peplau never intended her theory be applied to this mode of communication, research from the fields of communication and social psychology suggest that such application may be possible. After Peplau's theory is briefly summarized, research and theory dealing with computer-mediated communication are explored, and questions for future research endeavors are offered.

  15. Optimizing the Structure of Tetracyanoplatinate (II): A Comparison of Relativistic Density Functional Theory Methods

    DEFF Research Database (Denmark)

    Dohn, Asmus Ougaard; Møller, Klaus Braagaard; Sauer, Stephan P. A.

    2013-01-01

    The geometry of tetracyanoplatinate(II) (TCP) has been optimized with density functional theory (DFT) calculations in order to compare different computational strategies. Two approximate scalar relativistic methods, i.e. the scalar zeroth-order regular approximation (ZORA) and non-relativistic ca...

  16. A note on the Turing machine theory of computation

    CERN Document Server

    Boyce, Stephen

    2011-01-01

    The notion of a Turing machine is commonly used to provide a method of precisely defining various intuitive ideas, such as the idea of an algorithm or a computable function. This paper demonstrates that the correctness of classical arithmetic implies that the orthodox account of Turing machines is false. The demonstration begins with the premise that if T is a Turing machine with Goedel number z that calculates the partial recursive function f(x) then f(x) = U [mu y W(z, x, y)] (where 'mu' is the unrestricted mu operator). It is then shown that the function g(x) = (vy){y = U [(vz) W(x, x, z)] + 1} is a total recursive function / recursive (where (vy) is the restricted mu operator). It is then shown that this implies there exists a natural number (U [ (v y) W(e, e, y)]) equal to its own successor (e being the Goedel number of the Turing machine that calculates g).

  17. Modified interfacial statistical associating fluid theory: a perturbation density functional theory for inhomogeneous complex fluids.

    Science.gov (United States)

    Jain, Shekhar; Dominik, Aleksandra; Chapman, Walter G

    2007-12-28

    A density functional theory based on Wertheim's first order perturbation theory is developed for inhomogeneous complex fluids. The theory is derived along similar lines as interfacial statistical associating fluid theory [S. Tripathi and W. G. Chapman, J. Chem. Phys. 122, 094506 (2005)]. However, the derivation is more general and applies broadly to a range of systems, retaining the simplicity of a segment density based theory. Furthermore, the theory gives the exact density profile for ideal chains in an external field. The general avail of the theory has been demonstrated by applying the theory to lipids near surfaces, lipid bilayers, and copolymer thin films. The theoretical results show excellent agreement with the results from molecular simulations.

  18. Density functional theory for polymeric systems in 2D.

    Science.gov (United States)

    Słyk, Edyta; Roth, Roland; Bryk, Paweł

    2016-06-22

    We propose density functional theory for polymeric fluids in two dimensions. The approach is based on Wertheim's first order thermodynamic perturbation theory (TPT) and closely follows density functional theory for polymers proposed by Yu and Wu (2002 J. Chem. Phys. 117 2368). As a simple application we evaluate the density profiles of tangent hard-disk polymers at hard walls. The theoretical predictions are compared against the results of the Monte Carlo simulations. We find that for short chain lengths the theoretical density profiles are in an excellent agreement with the Monte Carlo data. The agreement is less satisfactory for longer chains. The performance of the theory can be improved by recasting the approach using the self-consistent field theory formalism. When the self-avoiding chain statistics is used, the theory yields a marked improvement in the low density limit. Further improvements for long chains could be reached by going beyond the first order of TPT.

  19. Density functional theory in materials science.

    Science.gov (United States)

    Neugebauer, Jörg; Hickel, Tilmann

    2013-09-01

    Materials science is a highly interdisciplinary field. It is devoted to the understanding of the relationship between (a) fundamental physical and chemical properties governing processes at the atomistic scale with (b) typically macroscopic properties required of materials in engineering applications. For many materials, this relationship is not only determined by chemical composition, but strongly governed by microstructure. The latter is a consequence of carefully selected process conditions (e.g., mechanical forming and annealing in metallurgy or epitaxial growth in semiconductor technology). A key task of computational materials science is to unravel the often hidden composition-structure-property relationships using computational techniques. The present paper does not aim to give a complete review of all aspects of materials science. Rather, we will present the key concepts underlying the computation of selected material properties and discuss the major classes of materials to which they are applied. Specifically, our focus will be on methods used to describe single or polycrystalline bulk materials of semiconductor, metal or ceramic form.

  20. Perspective: Fundamental aspects of time-dependent density functional theory

    Science.gov (United States)

    Maitra, Neepa T.

    2016-06-01

    In the thirty-two years since the birth of the foundational theorems, time-dependent density functional theory has had a tremendous impact on calculations of electronic spectra and dynamics in chemistry, biology, solid-state physics, and materials science. Alongside the wide-ranging applications, there has been much progress in understanding fundamental aspects of the functionals and the theory itself. This Perspective looks back to some of these developments, reports on some recent progress and current challenges for functionals, and speculates on future directions to improve the accuracy of approximations used in this relatively young theory.

  1. Exact partition functions for gauge theories on Rλ3

    Directory of Open Access Journals (Sweden)

    Jean-Christophe Wallet

    2016-11-01

    Full Text Available The noncommutative space Rλ3, a deformation of R3, supports a 3-parameter family of gauge theory models with gauge-invariant harmonic term, stable vacuum and which are perturbatively finite to all orders. Properties of this family are discussed. The partition function factorizes as an infinite product of reduced partition functions, each one corresponding to the reduced gauge theory on one of the fuzzy spheres entering the decomposition of Rλ3. For a particular sub-family of gauge theories, each reduced partition function is exactly expressible as a ratio of determinants. A relation with integrable 2-D Toda lattice hierarchy is indicated.

  2. Exact partition functions for gauge theories on Rλ3

    Science.gov (United States)

    Wallet, Jean-Christophe

    2016-11-01

    The noncommutative space R,SUB>λ3, a deformation of R3, supports a 3-parameter family of gauge theory models with gauge-invariant harmonic term, stable vacuum and which are perturbatively finite to all orders. Properties of this family are discussed. The partition function factorizes as an infinite product of reduced partition functions, each one corresponding to the reduced gauge theory on one of the fuzzy spheres entering the decomposition of R&x03bb;3. For a particular sub-family of gauge theories, each reduced partition function is exactly expressible as a ratio of determinants. A relation with integrable 2-D Toda lattice hierarchy is indicated.

  3. Towards a general theory of neural computation based on prediction by single neurons.

    Directory of Open Access Journals (Sweden)

    Christopher D Fiorillo

    Full Text Available Although there has been tremendous progress in understanding the mechanics of the nervous system, there has not been a general theory of its computational function. Here I present a theory that relates the established biophysical properties of single generic neurons to principles of Bayesian probability theory, reinforcement learning and efficient coding. I suggest that this theory addresses the general computational problem facing the nervous system. Each neuron is proposed to mirror the function of the whole system in learning to predict aspects of the world related to future reward. According to the model, a typical neuron receives current information about the state of the world from a subset of its excitatory synaptic inputs, and prior information from its other inputs. Prior information would be contributed by synaptic inputs representing distinct regions of space, and by different types of non-synaptic, voltage-regulated channels representing distinct periods of the past. The neuron's membrane voltage is proposed to signal the difference between current and prior information ("prediction error" or "surprise". A neuron would apply a Hebbian plasticity rule to select those excitatory inputs that are the most closely correlated with reward but are the least predictable, since unpredictable inputs provide the neuron with the most "new" information about future reward. To minimize the error in its predictions and to respond only when excitation is "new and surprising," the neuron selects amongst its prior information sources through an anti-Hebbian rule. The unique inputs of a mature neuron would therefore result from learning about spatial and temporal patterns in its local environment, and by extension, the external world. Thus the theory describes how the structure of the mature nervous system could reflect the structure of the external world, and how the complexity and intelligence of the system might develop from a population of

  4. Towards a general theory of neural computation based on prediction by single neurons.

    Science.gov (United States)

    Fiorillo, Christopher D

    2008-10-01

    Although there has been tremendous progress in understanding the mechanics of the nervous system, there has not been a general theory of its computational function. Here I present a theory that relates the established biophysical properties of single generic neurons to principles of Bayesian probability theory, reinforcement learning and efficient coding. I suggest that this theory addresses the general computational problem facing the nervous system. Each neuron is proposed to mirror the function of the whole system in learning to predict aspects of the world related to future reward. According to the model, a typical neuron receives current information about the state of the world from a subset of its excitatory synaptic inputs, and prior information from its other inputs. Prior information would be contributed by synaptic inputs representing distinct regions of space, and by different types of non-synaptic, voltage-regulated channels representing distinct periods of the past. The neuron's membrane voltage is proposed to signal the difference between current and prior information ("prediction error" or "surprise"). A neuron would apply a Hebbian plasticity rule to select those excitatory inputs that are the most closely correlated with reward but are the least predictable, since unpredictable inputs provide the neuron with the most "new" information about future reward. To minimize the error in its predictions and to respond only when excitation is "new and surprising," the neuron selects amongst its prior information sources through an anti-Hebbian rule. The unique inputs of a mature neuron would therefore result from learning about spatial and temporal patterns in its local environment, and by extension, the external world. Thus the theory describes how the structure of the mature nervous system could reflect the structure of the external world, and how the complexity and intelligence of the system might develop from a population of undifferentiated neurons

  5. Multidimensional Wave Field Signal Theory: Transfer Function Relationships

    Directory of Open Access Journals (Sweden)

    Natalie Baddour

    2012-01-01

    Full Text Available The transmission of information by propagating or diffusive waves is common to many fields of engineering and physics. Such physical phenomena are governed by a Helmholtz (real wavenumber or pseudo-Helmholtz (complex wavenumber equation. Since these equations are linear, it would be useful to be able to use tools from signal theory in solving related problems. The aim of this paper is to derive multidimensional input/output transfer function relationships in the spatial domain for these equations in order to permit such a signal theoretic approach to problem solving. This paper presents such transfer function relationships for the spatial (not Fourier domain within appropriate coordinate systems. It is shown that the relationships assume particularly simple and computationally useful forms once the appropriate curvilinear version of a multidimensional spatial Fourier transform is used. These results are shown for both real and complex wavenumbers. Fourier inversion of these formulas would have applications for tomographic problems in various modalities. In the case of real wavenumbers, these inversion formulas are presented in closed form, whereby an input can be calculated from a given or measured wavefield.

  6. Solvation of complex surfaces via molecular density functional theory.

    Science.gov (United States)

    Levesque, Maximilien; Marry, Virginie; Rotenberg, Benjamin; Jeanmairet, Guillaume; Vuilleumier, Rodolphe; Borgis, Daniel

    2012-12-14

    We show that classical molecular density functional theory, here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a fully molecular level, the solvation of complex surfaces and interfaces by polar solvents. This implicit solvent method allows for the determination of structural, orientational, and energetic solvation properties that are on a par with all-atom molecular simulations performed for the same system, while reducing the computer time by two orders of magnitude. This is illustrated by the study of an atomistically-resolved clay surface composed of over a thousand atoms wetted by a molecular dipolar solvent. The high numerical efficiency of the method is exploited to carry a systematic analysis of the electrostatic and non-electrostatic components of the surface-solvent interaction within the popular Clay Force Field (CLAYFF). Solvent energetics and structure are found to depend weakly upon the atomic charges distribution of the clay surface, even for a rather polar solvent. We conclude on the consequences of such findings for force-field development.

  7. Application of information theory to the assessment of computed tomography.

    Science.gov (United States)

    Wagner, R F; Brown, D G; Pastel, M S

    1979-01-01

    The imaging process has two fundamental stages: detection and display. The detection stage can be quantified rigourously using Shannon's information theory. This requires the contrast scale (CS), modulation transfer function (MTF), and noise power spectrum [N(f)] to be combined into a signal-to-noise ratio (SNR). This results in two fundamental summary figures of merit: the density of noise equivalent quanta (NEQ) in the image and the information bandwidth integral (IBWI). These algorithm-independent measures are used to quantify the recording stage. The display stage is less well understood since it couples to an external observer. Several types of decision makers are treated. Examples are drawn from first and second generation CT, demonstrating that thye are nearly quantum limited for large signals, indicating how their algorithms are matched or mismatched to the geometry, and calculating the contrast-detail diagrams for those decision makers.

  8. Conformal invariants topics in geometric function theory

    CERN Document Server

    Ahlfors, Lars V

    2010-01-01

    Most conformal invariants can be described in terms of extremal properties. Conformal invariants and extremal problems are therefore intimately linked and form together the central theme of this classic book which is primarily intended for students with approximately a year's background in complex variable theory. The book emphasizes the geometric approach as well as classical and semi-classical results which Lars Ahlfors felt every student of complex analysis should know before embarking on independent research. At the time of the book's original appearance, much of this material had never ap

  9. 3rd International Conference on Frontiers of Intelligent Computing : Theory and Applications

    CERN Document Server

    Biswal, Bhabendra; Udgata, Siba; Mandal, JK

    2015-01-01

    Volume 1 contains 95 papers presented at FICTA 2014: Third International Conference on Frontiers in Intelligent Computing: Theory and Applications. The conference was held during 14-15, November, 2014 at Bhubaneswar, Odisha, India.  This volume contains papers mainly focused on Data Warehousing and Mining, Machine Learning, Mobile and Ubiquitous Computing, AI, E-commerce & Distributed Computing and Soft Computing, Evolutionary Computing, Bio-inspired Computing and its Applications.

  10. Shock interaction with organized structures: Theory and computation

    Science.gov (United States)

    Ding, Zhong

    Unsteady interactions between shocks and turbulence are important phenomena frequently encountered in high-speed flows. In this dissertation the problem of a shock interaction with an entropy spot is studied by means of both theoretical analysis and nonlinear computation. The main objective of the studies is to apply both theoretical and computational approaches to study the physics underlying such shock interaction process. The theoretical analysis is based on the Fourier decomposition of the upstream disturbance, the interaction of each Fourier mode with the shock, and the reconstruction of the downstream disturbance via the inverse Fourier transform. The theory is linear in that it assumes the principle of superposition and that the Rankine-Hugoniot relations are linearized about the mean position of the shock. The numerical simulation is carried out within the framework of the unsteady and compressible Euler equations, coupled with an equation for the shock motion, solved numerically by a sixth-order accurate spatial scheme and a fourth-order Runge-Kutta time-integration method. Analyses of the results are concentrated on the case of a Mach 2.0 shock interaction with an entropy spot that has a Gaussian density distribution. The theoretical analysis and the numerical simulation are verified with each other for small amplitude disturbances. The roles of the evanescent and the non-evanescent waves and the mechanisms for downstream disturbance generations are explored in details. In addition, the quasi three-dimensional interaction between a shock and a vortex ring is investigated computationally within the framework of the axisymmetric Euler equations. The vortex ring, which is based on Lamb's formula, has an upstream circulation Gamma = 0.01 and its aspect ratio R lies in the range 8 ≤ R ≤ 100. The shock Mach number varies in the range 1.1 ≤ M1 ≤ 1.8. The interaction results in the streamwise compression of the vortex core and the generation of a toroidal

  11. Algorithms and Theory of Computation Handbook, 2 Special Topics and Techniques

    CERN Document Server

    Atallah, Mikhail J

    2009-01-01

    A compendium of fundamental computer science topics, techniques, and applications. It covers self-stabilizing and pricing algorithms as well as the theories of privacy and anonymity, databases, computational games, and communication networks. It also discusses computational topology, natural language processing, and grid computing.

  12. Universality of the Distribution Functions of Random Matrix Theory. II

    OpenAIRE

    Tracy, Craig A.; Widom, Harold

    1999-01-01

    This paper is a brief review of recent developments in random matrix theory. Two aspects are emphasized: the underlying role of integrable systems and the occurrence of the distribution functions of random matrix theory in diverse areas of mathematics and physics.

  13. The Analysis of Nida’s Functional Equivalence Theory

    Institute of Scientific and Technical Information of China (English)

    杨雪; 任培红

    2014-01-01

    Eugene A. Nida is an influential translation theoretician with great research achievements. The functional equivalence theory which is the core of his translation theories lays a solid foundation for the modern translation. However, there also exist some limitations in it. It should be dialectically analyzed to find its contributions and limitations.

  14. Multicomponent density-functional theory for time-dependent systems

    NARCIS (Netherlands)

    Butriy, O.; Ebadi, H.; de Boeij, P. L.; van Leeuwen, R.; Gross, E. K. U.

    2007-01-01

    We derive the basic formalism of density functional theory for time-dependent electron-nuclear systems. The basic variables of this theory are the electron density in body-fixed frame coordinates and the diagonal of the nuclear N-body density matrix. The body-fixed frame transformation is carried ou

  15. Two-loop beta functions for supersymmetric gauge theories

    Energy Technology Data Exchange (ETDEWEB)

    Jack, I. (Imperial Coll. of Science and Technology, London (UK). Blackett Lab.)

    1984-11-15

    The two-loop ..beta.. functions in the dimensional regularisation framework for a general gauge theory coupled to scalar and spinor fields are presented and by means of a finite transformation of the couplings are converted into a form which vanishes for special cases corresponding to supersymmetric gauge theories.

  16. beta-functions in higher dimensional field theories

    CERN Document Server

    Gracey, J A

    2016-01-01

    We review recent activity in the construction of the renormalization group functions for O(N) scalar and gauge theories in six and higher dimensions. The theories lie in their respective universality classes at the Wilson-Fisher fixed point. The critical exponents at this fixed point in the various dimensions are all in agreement with the known exponents determined in the large Nexpansion.

  17. Density Functional Theory Embedding for Correlated Wavefunctions

    Science.gov (United States)

    2014-01-01

    Van Barel, J. Comput. Appl. Math. 213, 268 (2008). [52] M. Gu and S. C. Eisenstat, SIAM J. Matrix Anal. Appl. 16, 172 (1995). [53] M. Schutz, R. Lindh ...Analysis and Methods , (Dover Pub- lishing, 2003). 93 [56] H.-J. Werner, P. J. Knowles, R. Lindh , F. R. Manby, M. Schütz et al. Molpro, ver- sion...43] T. M. Henderson, J. Chem. Phys. 125, 014105 (2006). [44] B. Swerts, L. F. Chibotaru, R. Lindh , L. Seijo, Z. Barandiaran, S. Clima, K. Pier- loot

  18. Schwinger-Dyson functional in Chern-Simons theory

    CERN Document Server

    Guadagnini, Enore

    2016-01-01

    In perturbative SU(N) Chern-Simons gauge theory, it is shown that the Schwinger-Dyson equations assume a quite simplified form. The generating functional of the correlation functions of the curvature is considered; it is demonstrated that the renormalized Schwinger-Dyson functional is related with the generating functional of the correlation functions of the gauge connections by some kind of duality transformation.

  19. Schwinger-Dyson functional in Chern-Simons theory

    Science.gov (United States)

    Guadagnini, E.

    2016-11-01

    In perturbative SU (N) Chern-Simons gauge theory, it is shown that the Schwinger-Dyson equations assume a quite simplified form. The generating functional of the correlation functions of the curvature is considered; it is demonstrated that the renormalized Schwinger-Dyson functional is related with the generating functional of the correlation functions of the gauge connections by some kind of duality transformation.

  20. Schwinger–Dyson functional in Chern–Simons theory

    Directory of Open Access Journals (Sweden)

    E. Guadagnini

    2016-11-01

    Full Text Available In perturbative SU(N Chern–Simons gauge theory, it is shown that the Schwinger–Dyson equations assume a quite simplified form. The generating functional of the correlation functions of the curvature is considered; it is demonstrated that the renormalized Schwinger–Dyson functional is related with the generating functional of the correlation functions of the gauge connections by some kind of duality transformation.

  1. The partition function of two-dimensional string theory

    Science.gov (United States)

    Dijkgraaf, Robbert; Moore, Gregory; Plesser, Ronen

    1993-04-01

    We derive a compact and explicit expression for the generating functional of all correlation functions of tachyon operators in two-dimensional string theory. This expression makes manifest relations of the c = 1 system to KP flow nd W 1 + ∞ constraints. Moreover we derive a Kontsevich-Penner integral representation of this generating functional.

  2. The partition function of 2d string theory

    CERN Document Server

    Dijkgraaf, R; Plesser, R

    1993-01-01

    We derive a compact and explicit expression for the generating functional of all correlation functions of tachyon operators in 2D string theory. This expression makes manifest relations of the $c=1$ system to KP flow and $W_{1+\\infty}$ constraints. Moreover we derive a Kontsevich-Penner integral representation of this generating functional.

  3. Cognitive Adequacy in Structural-Functional Theories of Language

    Science.gov (United States)

    Butler, Christopher S.

    2008-01-01

    This paper discusses the role played by cognition in three linguistic theories which may be labelled as "structural-functional": Functional (Discourse) Grammar, Role and Reference Grammar and Systemic Functional Grammar. It argues that if we are to achieve true cognitive adequacy, we must go well beyond the grammar itself to include the processes…

  4. On Painleve Related Functions Arising in Random Matrix Theory

    CERN Document Server

    Choup, Leonard N

    2011-01-01

    In deriving large n probability distribution function of the rightmost eigenvalue from the classical Random Matrix Theory Ensembles, one is faced with que question of ?finding large n asymptotic of certain coupled set of functions. This paper presents some of these functions in a new light.

  5. Density functional resonance theory: complex density functions, convergence, orbital energies, and functionals.

    Science.gov (United States)

    Whitenack, Daniel L; Wasserman, Adam

    2012-04-28

    Aspects of density functional resonance theory (DFRT) [D. L. Whitenack and A. Wasserman, Phys. Rev. Lett. 107, 163002 (2011)], a recently developed complex-scaled version of ground-state density functional theory (DFT), are studied in detail. The asymptotic behavior of the complex density function is related to the complex resonance energy and system's threshold energy, and the function's local oscillatory behavior is connected with preferential directions of electron decay. Practical considerations for implementation of the theory are addressed including sensitivity to the complex-scaling parameter, θ. In Kohn-Sham DFRT, it is shown that almost all θ-dependence in the calculated energies and lifetimes can be extinguished via use of a proper basis set or fine grid. The highest occupied Kohn-Sham orbital energy and lifetime are related to physical affinity and width, and the threshold energy of the Kohn-Sham system is shown to be equal to the threshold energy of the interacting system shifted by a well-defined functional. Finally, various complex-scaling conditions are derived which relate the functionals of ground-state DFT to those of DFRT via proper scaling factors and a non-Hermitian coupling-constant system.

  6. Causal Rate Distortion Function and Relations to Filtering Theory

    CERN Document Server

    Charalambous, Charalambos D; Kourtellaris, Christos K

    2011-01-01

    A causal rate distortion function is defined, its solution is described, and its relation to filtering theory is discusssed. The relation to filtering is obtained via a causal constraint imposed on the reconstruction kernel to be realizable.

  7. Locality of correlation in density functional theory.

    Science.gov (United States)

    Burke, Kieron; Cancio, Antonio; Gould, Tim; Pittalis, Stefano

    2016-08-07

    The Hohenberg-Kohn density functional was long ago shown to reduce to the Thomas-Fermi (TF) approximation in the non-relativistic semiclassical (or large-Z) limit for all matter, i.e., the kinetic energy becomes local. Exchange also becomes local in this limit. Numerical data on the correlation energy of atoms support the conjecture that this is also true for correlation, but much less relevant to atoms. We illustrate how expansions around a large particle number are equivalent to local density approximations and their strong relevance to density functional approximations. Analyzing highly accurate atomic correlation energies, we show that EC → -AC ZlnZ + BCZ as Z → ∞, where Z is the atomic number, AC is known, and we estimate BC to be about 37 mhartree. The local density approximation yields AC exactly, but a very incorrect value for BC, showing that the local approximation is less relevant for the correlation alone. This limit is a benchmark for the non-empirical construction of density functional approximations. We conjecture that, beyond atoms, the leading correction to the local density approximation in the large-Z limit generally takes this form, but with BC a functional of the TF density for the system. The implications for the construction of approximate density functionals are discussed.

  8. Computational Interpretations of Analysis via Products of Selection Functions

    Science.gov (United States)

    Escardó, Martín; Oliva, Paulo

    We show that the computational interpretation of full comprehension via two well-known functional interpretations (dialectica and modified realizability) corresponds to two closely related infinite products of selection functions.

  9. Nobel Prize in Chemistry 1998 "for his development of the density-functional theory" : Walter Kohn

    CERN Multimedia

    1999-01-01

    Prof. Walter Kohn presents "Electronic structure of matter : wave functions and density functionals".Since the 1920's Schroedinger wave functions have been the principal theoretical concept for understanding and computing the electronic structure of matter. More recently, Density Functional Theory (DFT), couched in terms of the electronic density distribution, n(r), has provided a new perspective and new computational possibilities, especially for systems consisting of very many (up to ~1000) atoms. In this talk some fundamental limitations of wave function methods for very-many-atom-systems will be discussed. The DFT approach will be explained together with some physical/chemical applications and a discussion of its strenghts and weaknesses. W Kohn has received the prize with J A Pople for his development of computational methods in quantum chemistr.

  10. MADNESS applied to density functional theory in chemistry and nuclear physics

    Energy Technology Data Exchange (ETDEWEB)

    Fann, G I [Computational Mathematics Group, Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); Harrison, R J [Computational Chemical Sciences Group, Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, TN 37830 and Department of Chemistry, University of Tennessee at Knoxville (United States); Beylkin, G [Department of Applied Mathematics, University of Colorado at Boulder, 526 UCB, Boulder, CO 80309-0526 (United States); Jia, J [Computational Mathematics Group, Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); Hartman-Baker, R [Computational Mathematics Group, Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); Shelton, W A [Computational Chemical Sciences Group, Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, TN 37830 (United States); Sugiki, S [Computational Chemical Sciences Group, Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, TN 37830 (United States)

    2007-07-15

    We describe some recent mathematical results in constructing computational methods that lead to the development of fast and accurate multiresolution numerical methods for solving quantum chemistry and nuclear physics problems based on Density Functional Theory (DFT). Using low separation rank representations of functions and operators in conjunction with representations in multiwavelet bases, we developed a multiscale solution method for integral and differential equations and integral transforms. The Poisson equation, the Schrodinger equation, and the projector on the divergence free functions provide important examples with a wide range of applications in computational chemistry, nuclear physics, computational electromagnetic and fluid dynamics. We have implemented this approach along with adaptive representations of operators and functions in the multiwavelet basis and low separation rank (LSR) approximation of operators and functions. These methods have been realized and implemented in a software package called Multiresolution Adaptive Numerical Evaluation for Scientific Simulation (MADNESS)

  11. Universal fermionic spectral functions from string theory.

    Science.gov (United States)

    Gauntlett, Jerome P; Sonner, Julian; Waldram, Daniel

    2011-12-09

    We carry out the first holographic calculation of a fermionic response function for a strongly coupled d=3 system with an explicit D=10 or D=11 supergravity dual. By considering the supersymmetry current, we obtain a universal result applicable to all d=3 N=2 SCFTs with such duals. Surprisingly, the spectral function does not exhibit a Fermi surface, despite the fact that the system is at finite charge density. We show that it has a phonino pole and at low frequencies there is a depletion of spectral weight with a power-law scaling which is governed by a locally quantum critical point.

  12. Algebras of holomorphic functions and control theory

    CERN Document Server

    Sasane, Amol

    2009-01-01

    This accessible, undergraduate-level text illustrates the role of algebras of holomorphic functions in the solution of an important engineering problem: the stabilization of a linear control system. Its concise and self-contained treatment avoids the use of higher mathematics and forms a bridge to more advanced treatments. The treatment consists of two components: the algebraic framework, which serves as the abstract language for posing and solving the problem of stabilization; and the analysis component, which examines properties of specific rings of holomorphic functions. Elementary, self-co

  13. An asymptotically exact theory of functionally graded piezoelectric shells

    CERN Document Server

    Le, Khanh Chau

    2016-01-01

    An asymptotically exact two-dimensional theory of functionally graded piezoelectric shells is derived by the variational-asymptotic method. The error estimation of the constructed theory is given in the energetic norm. As an application, analytical solution to the problem of forced vibration of a functionally graded piezoceramic cylindrical shell with thickness polarization fully covered by electrodes and excited by a harmonic voltage is found.

  14. Density Functional Theory with Dissipation: Transport through Single Molecules

    Energy Technology Data Exchange (ETDEWEB)

    Kieron Burke

    2012-04-30

    A huge amount of fundamental research was performed on this grant. Most of it focussed on fundamental issues of electronic structure calculations of transport through single molecules, using density functional theory. Achievements were: (1) First density functional theory with dissipation; (2) Pseudopotential plane wave calculations with master equation; (3) Weak bias limit; (4) Long-chain conductance; and (5) Self-interaction effects in tunneling.

  15. Dynamical Functional Theory for Compressed Sensing

    DEFF Research Database (Denmark)

    Cakmak, Burak; Opper, Manfred; Winther, Ole

    2017-01-01

    the Thouless Anderson-Palmer (TAP) equations corresponding to the ensemble. Using a dynamical functional approach we are able to derive an effective stochastic process for the marginal statistics of a single component of the dynamics. This allows us to design memory terms in the algorithm in such a way...

  16. Density functional theory with quantum nuclei

    CERN Document Server

    Requist, Ryan

    2016-01-01

    It is proved that the ground state energy of an electron-nuclear system is a variational functional of the conditional electronic density n_R(r), the nuclear wavefunction \\chi(R) and the quantum geometric tensor of the conditional electronic wavefunction $T_{\\mu\

  17. Projecting Grammatical Features in Nominals: Cognitive Processing Theory & Computational Implementation

    Science.gov (United States)

    2010-03-01

    underlying linguistic theory is an adaptation of X-Bar Theory ( Chomsky , 1970; Jackendoff, 1977) called Bi- Polar Theory (Ball, 2007a). In Bi-Polar...University Press. Chomsky , N. (1970). Remarks on Nominalization. In Jacobs & Rosembaum, (Eds.), Readings in English Transformational Grammar. Waltham, MA

  18. Theory of mind and social functioning in first episode psychosis.

    Science.gov (United States)

    Sullivan, Sarah; Herzig, Daniela; Mohr, Christine; Lewis, Glyn; Corcoran, Rhiannon; Drake, Richard; Evans, Jonathan

    2013-05-01

    There is evidence of associations between social functioning and theory of mind performance and between social functioning and negative symptoms in chronic psychosis. This study investigates these associations in those with first episode psychosis who are unaffected by factors related to long-term mental illness. Our first hypothesis states that there is an association between theory of mind and social functioning. The second hypothesis states that there is no association between symptoms of psychosis and social functioning. Fifty-two individuals with first episode psychosis were assessed for social functioning, theory of mind ability (using the Hinting test with verbal stimuli and the Visual Cartoon test with pictorial stimuli), and symptoms of psychosis. Multivariable logistic regression was used to examine associations. Social functioning and theory of mind were associated when measured by the Hinting test (OR 1.70, 95% CI 1.08, 2.66), but not with the Visual Cartoon test (ToM jokes OR 0.61, 95% CI 0.15, 2.53). There was no association between social functioning and symptoms (psychotic symptoms; OR 0.95, 95% CI 0.81, 1.12; selected negative symptoms; OR 1.33, 95% CI 0.78, 2.25). Theory of mind assessed by verbal stimuli is associated with social functioning in a population with first episode psychosis. These findings may be related to language disorders in psychosis.

  19. Quantization conditions and functional equations in ABJ(M) theories

    Energy Technology Data Exchange (ETDEWEB)

    Grassi, Alba; Marino, Marcos [Geneve Univ. (Switzerland). Dept. de Physique Theorique et Section de Mathematique; Hatsuda, Yasuyuki [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Theory Group

    2014-12-15

    The partition function of ABJ(M) theories on the three-sphere can be regarded as the canonical partition function of an ideal Fermi gas with a non-trivial Hamiltonian. We propose an exact expression for the spectral determinant of this Hamiltonian, which generalizes recent results obtained in the maximally supersymmetric case. As a consequence, we find an exact WKB quantization condition determining the spectrum which is in agreement with numerical results. In addition, we investigate the factorization properties and functional equations for our conjectured spectral determinants. These functional equations relate the spectral determinants of ABJ theories with consecutive ranks of gauge groups but the same Chern-Simons coupling.

  20. Generalized functions, volume 5 integral geometry and representation theory

    CERN Document Server

    Gel′fand, I M; Vilenkin, N Ya; Vilenkin, N Ya

    2016-01-01

    The first systematic theory of generalized functions (also known as distributions) was created in the early 1950s, although some aspects were developed much earlier, most notably in the definition of the Green's function in mathematics and in the work of Paul Dirac on quantum electrodynamics in physics. The six-volume collection, Generalized Functions, written by I. M. Gel′fand and co-authors and published in Russian between 1958 and 1966, gives an introduction to generalized functions and presents various applications to analysis, PDE, stochastic processes, and representation theory. The unif

  1. Generalized functions, volume 3 theory of differential equations

    CERN Document Server

    Gel′fand, I M

    2016-01-01

    The first systematic theory of generalized functions (also known as distributions) was created in the early 1950s, although some aspects were developed much earlier, most notably in the definition of the Green's function in mathematics and in the work of Paul Dirac on quantum electrodynamics in physics. The six-volume collection, Generalized Functions, written by I. M. Gel′fand and co-authors and published in Russian between 1958 and 1966, gives an introduction to generalized functions and presents various applications to analysis, PDE, stochastic processes, and representation theory. In Volum

  2. On Quantum Field Theories in Operator and Functional Integral Formalisms

    CERN Document Server

    Teleki, A; Noga, Milan; Teleki, Aba

    2006-01-01

    Relations and isomorphisms between quantum field theories in operator and functional integral formalisms are analyzed from the viewpoint of inequivalent representations of commutator or anticommutator rings of field operators. A functional integral in quantum field theory cannot be regarded as a Newton-Lebesgue integral but rather as a formal object to which one associates distinct numerical values for different processes of its integration. By choosing an appropriate method for the integration of a given functional integral, one can select a single representation out of infinitely many inequivalent representations for an operator whose trace is expressed by the corresponding functional integral. These properties are demonstrated with two exactly solvable examples.

  3. A Cp-theory problem book functional equivalencies

    CERN Document Server

    Tkachuk, Vladimir V

    2016-01-01

    This fourth volume in Vladimir Tkachuk's series on Cp-theory gives reasonably complete coverage of the theory of functional equivalencies through 500 carefully selected problems and exercises. By systematically introducing each of the major topics of Cp-theory, the book is intended to bring a dedicated reader from basic topological principles to the frontiers of modern research. The book presents complete and up-to-date information on the preservation of topological properties by homeomorphisms of function spaces.  An exhaustive theory of t-equivalent, u-equivalent and l-equivalent spaces is developed from scratch.   The reader will also find introductions to the theory of uniform spaces, the theory of locally convex spaces, as well as  the theory of inverse systems and dimension theory. Moreover, the inclusion of Kolmogorov's solution of Hilbert's Problem 13 is included as it is needed for the presentation of the theory of l-equivalent spaces. This volume contains the most important classical re...

  4. Optical Absorption in Molecular Crystals from Time-Dependent Density Functional Theory

    Science.gov (United States)

    2017-04-23

    quantitatively and non-empirically within the framework of time-dependent density functional theory (TDDFT), using the recently-developed optimally-tuned...showing that fundamental gaps and optical spectra of molecular solids can be predicted quantitatively and non-empirically within the framework of...II. THEORETICAL AND COMPUTATIONAL APPROACH A. Optimally-tuned range-separated hybrid functionals In the range-separated hybrid (RSH) method, the

  5. Computing decay rates for new physics theories with FEYNRULES and MADGRAPH 5_AMC@NLO

    Science.gov (United States)

    Alwall, Johan; Duhr, Claude; Fuks, Benjamin; Mattelaer, Olivier; Öztürk, Deniz Gizem; Shen, Chia-Hsien

    2015-12-01

    We present new features of the FEYNRULES and MADGRAPH 5_AMC@NLO programs for the automatic computation of decay widths that consistently include channels of arbitrary final-state multiplicity. The implementations are generic enough so that they can be used in the framework of any quantum field theory, possibly including higher-dimensional operators. We extend at the same time the conventions of the Universal FEYNRULES Output (or UFO) format to include decay tables and information on the total widths. We finally provide a set of representative examples of the usage of the new functions of the different codes in the framework of the Standard Model, the Higgs Effective Field Theory, the Strongly Interacting Light Higgs model and the Minimal Supersymmetric Standard Model and compare the results to available literature and programs for validation purposes.

  6. Algorithms and Theory of Computation Handbook, 1 General Concepts and Techniques

    CERN Document Server

    Atallah, Mikhail J

    2009-01-01

    A compendium of fundamental computer science topics and techniques. It illustrates how the topics and techniques come together to deliver efficient solutions to important practical problems. It contains four chapters that cover external memory and parameterized algorithms as well as computational number theory and algorithmic coding theory.

  7. Informing saccharide structural NMR studies with density functional theory calculations.

    Science.gov (United States)

    Klepach, Thomas; Zhao, Hongqiu; Hu, Xiaosong; Zhang, Wenhui; Stenutz, Roland; Hadad, Matthew J; Carmichael, Ian; Serianni, Anthony S

    2015-01-01

    Density functional theory (DFT) is a powerful computational tool to enable structural interpretations of NMR spin-spin coupling constants ( J-couplings) in saccharides, including the abundant (1)H-(1)H ( JHH), (13)C-(1)H ( JCH), and (13)C-(13)C ( JCC) values that exist for coupling pathways comprised of 1-4 bonds. The multiple hydroxyl groups in saccharides, with their attendant lone-pair orbitals, exert significant effects on J-couplings that can be difficult to decipher and quantify without input from theory. Oxygen substituent effects are configurational and conformational in origin (e.g., axial/equatorial orientation of an OH group in an aldopyranosyl ring; C-O bond conformation involving an exocyclic OH group). DFT studies shed light on these effects, and if conducted properly, yield quantitative relationships between a specific J-coupling and one or more conformational elements in the target molecule. These relationships assist studies of saccharide structure and conformation in solution, which are often challenged by the presence of conformational averaging. Redundant J-couplings, defined as an ensemble of J-couplings sensitive to the same conformational element, are particularly helpful when the element is flexible in solution (i.e., samples multiple conformational states on the NMR time scale), provided that algorithms are available to convert redundant J-values into meaningful conformational models. If the latter conversion is achievable, the data can serve as a means of testing, validating, and refining theoretical methods like molecular dynamics (MD) simulations, which are currently relied upon heavily to assign conformational models of saccharides in solution despite a paucity of experimental data needed to independently validate the method.

  8. A Cp-theory problem book compactness in function spaces

    CERN Document Server

    Tkachuk, Vladimir V

    2015-01-01

    This third volume in Vladimir Tkachuk's series on Cp-theory problems applies all modern methods of Cp-theory to study compactness-like properties in function spaces and introduces the reader to the theory of compact spaces widely used in Functional Analysis. The text is designed to bring a dedicated reader from basic topological principles to the frontiers of modern research covering a wide variety of topics in Cp-theory and general topology at the professional level.  The first volume, Topological and Function Spaces © 2011, provided an introduction from scratch to Cp-theory and general topology, preparing the reader for a professional understanding of Cp-theory in the last section of its main text. The second volume, Special Features of Function Spaces © 2014, continued from the first, giving reasonably complete coverage of Cp-theory, systematically introducing each of the major topics and providing 500 carefully selected problems and exercises with complete solutions. This third volume is self-contained...

  9. Molecular Density Functional Theory for water with liquid-gas coexistence and correct pressure

    CERN Document Server

    Jeanmairet, Guillaume; Sergiievskyi, Volodymyr; Borgis, Daniel

    2015-01-01

    The solvation of hydrophobic solutes in water is special because liquid and gas are almost at coexistence. In the common hypernetted chain approximation to integral equations, or equivalently in the homogenous reference fluid of molecular density functional theory, coexistence is not taken into account. Hydration structures and energies of nanometer-scale hydrophobic solutes are thus incorrect. In this article, we propose a bridge functional that corrects this thermodynamic inconsistency by introducing a metastable gas phase for the homogeneous solvent. We show how this can be done by a third order expansion of the functional around the bulk liquid density that imposes the right pressure and the correct second order derivatives. Although this theory is not limited to water, we apply it to study hydrophobic solvation in water at room temperature and pressure and compare the results to all-atom simulations. With this correction, molecular density functional theory gives, at a modest computational cost, quantita...

  10. Large-scale all-electron density functional theory calculations using an enriched finite element basis

    CERN Document Server

    Kanungo, Bikash

    2016-01-01

    We present a computationally efficient approach to perform large-scale all-electron density functional theory calculations by enriching the classical finite element basis with compactly supported atom-centered numerical basis functions that are constructed from the solution of the Kohn-Sham (KS) problem for single atoms. We term these numerical basis functions as enrichment functions, and the resultant basis as the enriched finite element basis. The enrichment functions are compactly supported through the use of smooth cutoff functions, which enhances the conditioning and maintains the locality of the basis. The integrals involved in the evaluation of the discrete KS Hamiltonian and overlap matrix in the enriched finite element basis are computed using an adaptive quadrature grid based on the characteristics of enrichment functions. Further, we propose an efficient scheme to invert the overlap matrix by using a block-wise matrix inversion in conjunction with special reduced-order quadrature rules to transform...

  11. Interaction potential for water dimer from symmetry-adapted perturbation theory based on density functional description of monomers

    NARCIS (Netherlands)

    Bukowski, R.; Szalewicz, K.; Groenenboom, G.C.; Avoird, A. van der

    2006-01-01

    A new six-dimensional interaction potential for the water dimer has been obtained by fitting interaction energies computed at 2510 geometries using a variant of symmetry-adapted perturbation theory (SAPT) based on density functional theory (DFT) description of monomers, referred to as SAPT(DFT). The

  12. Particle vibrational coupling in covariant density functional theory

    CERN Document Server

    Ring, P; 10.1134/S1063778809080055

    2009-01-01

    A consistent combination of covariant density functional theory (CDFT) and Landau-Migdal Theory of Finite Fermi Systems (TFFS) is presented. Both methods are in principle exact, but Landau-Migdal theory cannot describe ground state properties and density functional theory does not take into account the energy dependence of the self-energy and therefore fails to yield proper single-% particle spectra as well as the coupling to complex configurations in the width of giant resonances. Starting from an energy functional, phonons and their vertices are calculated without any further parameters. They form the basis of particle-vibrational coupling leading to an energy dependence of the self-energy and an induced energy-dependent interaction in the response equation. A subtraction procedure avoids double counting. Applications in doubly magic nuclei and in a chain of superfluid nuclei show excellent agreement with experimental data.

  13. Monte Carlo studies of matrix theory correlation functions.

    Science.gov (United States)

    Hanada, Masanori; Nishimura, Jun; Sekino, Yasuhiro; Yoneya, Tamiaki

    2010-04-16

    We study correlation functions in (0+1)-dimensional maximally supersymmetric U(N) gauge theory, which represents the low-energy effective theory of D0-branes. In the large-N limit, the gauge-gravity duality predicts power-law behaviors in the infrared region for the two-point correlation functions of operators corresponding to supergravity modes. We evaluate such correlation functions on the gauge theory side by the Monte Carlo method. Clear power-law behaviors are observed at N=3, and the predicted exponents are confirmed consistently. Our results suggest that the agreement extends to the M-theory regime, where the supergravity analysis in 10 dimensions may not be justified a priori.

  14. The Role of the Basis Set: Assessing Density Functional Theory

    CERN Document Server

    Boese, A D; Handy, N C; Martin, Jan M. L.; Handy, Nicholas C.

    2003-01-01

    When developing and assessing density functional theory methods, a finite basis set is usually employed. In most cases, however, the issue of basis set dependency is neglected. Here, we assess several basis sets and functionals. In addition, the dependency of the semiempirical fits to a given basis set for a generalised gradient approximation and a hybrid functional is investigated. The resulting functionals are then tested for other basis sets, evaluating their errors and transferability.

  15. The decay of excited He from Stochastic Density-Functional Theory: a quantum measurement theory interpretation

    OpenAIRE

    2007-01-01

    Recently, time-dependent current-density functional theory has been extended to include the dynamical interaction of quantum systems with external environments [Phys. Rev. Lett. {\\bf 98}, 226403 (2007)]. Here we show that such a theory allows us to study a fundamentally important class of phenomena previously inaccessible by standard density-functional methods: the decay of excited systems. As an example we study the decay of an ensemble of excited He atoms, and discuss these results in the c...

  16. Quantum Drude friction for time-dependent density functional theory

    Science.gov (United States)

    Neuhauser, Daniel; Lopata, Kenneth

    2008-10-01

    Friction is a desired property in quantum dynamics as it allows for localization, prevents backscattering, and is essential in the description of multistage transfer. Practical approaches for friction generally involve memory functionals or interactions with system baths. Here, we start by requiring that a friction term will always reduce the energy of the system; we show that this is automatically true once the Hamiltonian is augmented by a term of the form ∫a(q ;n0)[∂j(q,t)/∂t]ṡJ(q)dq, which includes the current operator times the derivative of its expectation value with respect to time, times a local coefficient; the local coefficient will be fitted to experiment, to more sophisticated theories of electron-electron interaction and interaction with nuclear vibrations and the nuclear background, or alternately, will be artificially constructed to prevent backscattering of energy. We relate this term to previous results and to optimal control studies, and generalize it to further operators, i.e., any operator of the form ∫a(q ;n0)[∂c(q,t)/∂t]ṡC(q)dq (or a discrete sum) will yield friction. Simulations of a small jellium cluster, both in the linear and highly nonlinear excitation regime, demonstrate that the friction always reduces energy. The energy damping is essentially double exponential; the long-time decay is almost an order of magnitude slower than the rapid short-time decay. The friction term stabilizes the propagation (split-operator propagator here), therefore increasing the time-step needed for convergence, i.e., reducing the overall computational cost. The local friction also allows the simulation of a metal cluster in a uniform jellium as the energy loss in the excitation due to the underlying corrugation is accounted for by the friction. We also relate the friction to models of coupling to damped harmonic oscillators, which can be used for a more sophisticated description of the coupling, and to memory functionals. Our results open the

  17. Dynamics of inequalities in geometric function theory

    Directory of Open Access Journals (Sweden)

    Reich Simeon

    2001-01-01

    Full Text Available A domain in the complex plane which is star-like with respect to a boundary point can be approximated by domains which are star-like with respect to interior points. This approximation process can be viewed dynamically as an evolution of the null points of the underlying holomorphic functions from the interior of the open unit disk towards a boundary point. We trace these dynamics analytically in terms of the Alexander–Nevanlinna and Robertson inequalities by using the framework of complex dynamical systems and hyperbolic monotonicity.

  18. Density Functional Theory for Phase-Ordering Transitions

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Jianzhong [Univ. of California, Riverside, CA (United States)

    2016-03-30

    Colloids display astonishing structural and dynamic properties that can be dramatically altered by modest changes in the solution condition or an external field. This complex behavior stems from a subtle balance of colloidal forces and intriguing mesoscopic and macroscopic phase transitions that are sensitive to the processing conditions and the dispersing environment. Whereas the knowledge on the microscopic structure and phase behavior of colloidal systems at equilibrium is now well-advanced, quantitative predictions of the dynamic properties and the kinetics of phase-ordering transitions in colloids are not always realized. Many important mesoscopic and off-equilibrium colloidal states remain poorly understood. The proposed research aims to develop a new, unifying approach to describe colloidal dynamics and the kinetics of phase-ordering transitions based on accomplishments from previous work for the equilibrium properties of both uniform and inhomogeneous systems and on novel concepts from the state-of-the-art dynamic density functional theory. In addition to theoretical developments, computational research is designed to address a number of fundamental questions on phase-ordering transitions in colloids, in particular those pertinent to a competition of the dynamic pathways leading to various mesoscopic structures, off-equilibrium states, and crystalline phases. By providing a generic theoretical framework to describe equilibrium, metastable as well as non-ergodic phase transitions concurrent with the colloidal self-assembly processes, accomplishments from this work will have major impacts on both fundamental research and technological applications.

  19. Three Approaches in Computational Geometry and Topology : Persistent Homology, Discrete Differential Geometry and Discrete Morse Theory

    OpenAIRE

    Botnan, Magnus Bakke

    2011-01-01

    We study persistent homology, methods in discrete differential geometry and discrete Morse theory. Persistent homology is applied to computational biology and range image analysis. Theory from differential geometry is used to define curvature estimates of triangulated hypersurfaces. In particular, a well-known method for triangulated surfacesis generalised to hypersurfaces of any dimension. The thesis concludesby discussing a discrete analogue of Morse theory.

  20. The decay of excited He from stochastic density-functional theory: a quantum measurement theory interpretation

    Energy Technology Data Exchange (ETDEWEB)

    Bushong, Neil; Di Ventra, Massimiliano [Department of Physics, University of California, San Diego, La Jolla, CA 92093-0319 (United States)], E-mail: diventra@physics.ucsd.edu

    2008-10-01

    Recently, time-dependent current-density-functional theory has been extended to include the dynamical interaction of quantum systems with external environments (Di Ventra and D'Agosta 2007 Phys. Rev. Lett. 98 226403). Here we show that such a theory allows us to study a fundamentally important class of phenomena previously inaccessible by standard density-functional methods: the decay of excited systems. As an example we study the decay of an ensemble of excited He atoms, and discuss these results in the context of quantum measurement theory.

  1. Exact observability, square functions and spectral theory

    CERN Document Server

    Haak, Bernhard Hermann

    2011-01-01

    In the first part of this article we introduce the notion of a backward-forward conditioning (BFC) system that generalises the notion of zero-class admissibiliy introduced in [Xu,Liu,Yung]. We can show that unless the spectum contains a halfplane, the BFC property occurs only in siutations where the underlying semigroup extends to a group. In a second part we present a sufficient condition for exact observability in Banach spaces that is designed for infinite-dimensional output spaces and general strongly continuous semigroups. To obtain this we make use of certain weighted square function estimates. Specialising to the Hilbert space situation we obtain a result for contraction semigroups without an analyticity condition on the semigroup.

  2. Effective potential in density matrix functional theory.

    Science.gov (United States)

    Nagy, A; Amovilli, C

    2004-10-01

    In the previous paper it was shown that in the ground state the diagonal of the spin independent second-order density matrix n can be determined by solving a single auxiliary equation of a two-particle problem. Thus the problem of an arbitrary system with even electrons can be reduced to a two-particle problem. The effective potential of the two-particle equation contains a term v(p) of completely kinetic origin. Virial theorem and hierarchy of equations are derived for v(p) and simple approximations are proposed. A relationship between the effective potential u(p) of the shape function equation and the potential v(p) is established.

  3. Excitons in solids with non-empirical hybrid time-dependent density-functional theory

    Science.gov (United States)

    Ullrich, Carsten; Yang, Zeng-Hui; Sottile, Francesco

    2015-03-01

    The Bethe-Salpeter equation (BSE) accurately describes the optical properties of solids, but is computationally expensive. Time-dependent density-functional theory (TDDFT) is more efficient, but standard functionals do not produce excitons in extended systems. We present a new, non-empirical hybrid TDDFT approach whose computational cost is much less than BSE, while the accuracy for both bound excitons and the continuum spectra is comparable to that of the BSE. Good performance is observed for both small-gap semiconductors and large-gap insulators. Work supported by NSF Grant DMR-1408904.

  4. On the computation of molecular auxiliary functions and

    Indian Academy of Sciences (India)

    I I Guseinov; B A Mamedov; M Kara; M Orbay

    2001-05-01

    Molecular auxiliary functions () and (), arising in the Hartree-Fock-Roothaan (HFR) approximation for molecules, Ewald's crystal lattice theory, electromagnetic stopping theory, and other approximate methods, are evaluated and analysed in the range of 17 ≤ ≤ 60 and 25 ≤ ≤ 60.

  5. Conformal field theory and functions of hypergeometric type

    Energy Technology Data Exchange (ETDEWEB)

    Isachenkov, Mikhail

    2016-03-15

    Conformal field theory provides a universal description of various phenomena in natural sciences. Its development, swift and successful, belongs to the major highlights of theoretical physics of the late XX century. In contrast, advances of the theory of hypergeometric functions always assumed a slower pace throughout the centuries of its existence. Functional identities studied by this mathematical discipline are fascinating both in their complexity and beauty. This thesis investigates the interrelation of two subjects through a direct analysis of three CFT problems: two-point functions of the 2d strange metal CFT, three-point functions of primaries of the non-rational Toda CFT and kinematical parts of Mellin amplitudes for scalar four-point functions in general dimensions. We flash out various generalizations of hypergeometric functions as a natural mathematical language for two of these problems. Several new methods inspired by extensions of classical results on hypergeometric functions, are presented.

  6. Computer arithmetic and validity theory, implementation, and applications

    CERN Document Server

    Kulisch, Ulrich

    2013-01-01

    This is the revised and extended second edition of the successful basic book on computer arithmetic. It is consistent with the newest recent standard developments in the field. The book shows how the arithmetic capability of the computer can be enhanced. The work is motivated by the desire and the need to improve the accuracy of numerical computing and to control the quality of the computed results (validity). The accuracy requirements for the elementary floating-point operations are extended to the customary product spaces of computations including interval spaces. The mathematical properties

  7. Special software for computing the special functions of wave catastrophes

    Directory of Open Access Journals (Sweden)

    Andrey S. Kryukovsky

    2015-01-01

    Full Text Available The method of ordinary differential equations in the context of calculating the special functions of wave catastrophes is considered. Complementary numerical methods and algorithms are described. The paper shows approaches to accelerate such calculations using capabilities of modern computing systems. Methods for calculating the special functions of wave catastrophes are considered in the framework of parallel computing and distributed systems. The paper covers the development process of special software for calculating of special functions, questions of portability, extensibility and interoperability.

  8. Object-oriented models of functionally integrated computer systems

    OpenAIRE

    Kaasbøll, Jens

    1994-01-01

    Functional integration is the compatibility between the structure, culture and competence of an organization and its computer systems, specifically the availability of data and functionality and the consistency of user interfaces. Many people use more than one computer program in their work, and they experience problems relating to functional integration. Various solutions can be considered for different tasks and technology; e.g. to design a common userinterface shell for several application...

  9. The partition function of two-dimensional string theory

    Energy Technology Data Exchange (ETDEWEB)

    Dijkgraaf, R. (School of Natural Sciences, Inst. for Advanced Study, Princeton, NJ (United States) Dept. of Mathematics, Univ. Amsterdam (Netherlands)); Moore, G.; Plesser, R. (Dept. of Physics, Yale Univ., New Haven, CT (United States))

    1993-04-12

    We derive a compact and explicit expression for the generating functional of all correlation functions of tachyon operators in two-dimensional string theory. This expression makes manifest relations of the c=1 system to KP flow and W[sub 1+[infinity

  10. Basis convergence of range-separated density-functional theory

    CERN Document Server

    Franck, Odile; Luppi, Eleonora; Toulouse, Julien

    2014-01-01

    Range-separated density-functional theory is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into long-range and short-range components, and treating the long-range part by an explicit many-body wave-function method and the short-range part by a density-functional approximation. Among the advantages of using many-body methods for the long-range part of the electron-electron interaction is that they are much less sensitive to the one-electron atomic basis compared to the case of the standard Coulomb interaction. Here, we provide a detailed study of the basis convergence of range-separated density-functional theory. We study the convergence of the partial-wave expansion of the long-range wave function near the electron-electron coalescence. We show that the rate of convergence is exponential with respect to the maximal angular momentum L for the long-range wave function, whe...

  11. Correlation functions in conformal Toda field theory II

    CERN Document Server

    Fateev, V A

    2009-01-01

    This is the second part of the paper 0709.3806v2. Here we show that three-point correlation function with one semi-degenerate field in Toda field theory as well as four-point correlation function with one completely degenerate and one semi-degenerate field can be represented by the finite dimensional integrals.

  12. Complex analysis a modern first course in function theory

    CERN Document Server

    Muir, Jerry R

    2015-01-01

    A thorough introduction to the theory of complex functions emphasizing the beauty, power, and counterintuitive nature of the subject Written with a reader-friendly approach, Complex Analysis: A Modern First Course in Function Theory features a self-contained, concise development of the fundamental principles of complex analysis. After laying groundwork on complex numbers and the calculus and geometric mapping properties of functions of a complex variable, the author uses power series as a unifying theme to define and study the many rich and occasionally surprising properties of analytic fun

  13. Density-functional perturbation theory goes time-dependent

    OpenAIRE

    Gebauer, Ralph; Rocca, Dario; Baroni, Stefano

    2009-01-01

    The scope of time-dependent density-functional theory (TDDFT) is limited to the lowest portion of the spectrum of rather small systems (a few tens of atoms at most). In the static regime, density-functional perturbation theory (DFPT) allows one to calculate response functions of systems as large as currently dealt with in ground-state simulations. In this paper we present an effective way of combining DFPT with TDDFT. The dynamical polarizability is first expressed as an off-diagonal matrix e...

  14. Cost benefit theory and optimal design of gene regulation functions

    Science.gov (United States)

    Kalisky, Tomer; Dekel, Erez; Alon, Uri

    2007-12-01

    Cells respond to the environment by regulating the expression of genes according to environmental signals. The relation between the input signal level and the expression of the gene is called the gene regulation function. It is of interest to understand the shape of a gene regulation function in terms of the environment in which it has evolved and the basic constraints of biological systems. Here we address this by presenting a cost-benefit theory for gene regulation functions that takes into account temporally varying inputs in the environment and stochastic noise in the biological components. We apply this theory to the well-studied lac operon of E. coli. The present theory explains the shape of this regulation function in terms of temporal variation of the input signals, and of minimizing the deleterious effect of cell-cell variability in regulatory protein levels. We also apply the theory to understand the evolutionary tradeoffs in setting the number of regulatory proteins and for selection of feed-forward loops in genetic circuits. The present cost-benefit theory can be used to understand the shape of other gene regulatory functions in terms of environment and noise constraints.

  15. Comparism of Computer Based Yield Line Theory with Elastic Theory and Finite Element Methods for Solid Slabs

    Directory of Open Access Journals (Sweden)

    J.O. Akinyele

    2011-02-01

    Full Text Available The complexity and conservative nature of the Yield Line Theory and its being an upper bound theory have made many design engineers to jettison the use of the analytical method in the analysis of slabs. Before now, the method has basically been a manual or hand methodwhich some engineers did not see a need for its use since there are many computer based packages in the analysis and design of slabs and other civil engineering structures. This paper presents a computer program that has adopted the yield line theory in the analysis of solid slabs. Two rectangular slabs of the same depth but differentdimensions were investigated. The Yield Line Theory was compared with two other analytical methods namely, Finite Element Method and Elastic Theory Method. The results obtained for a two-way spanning slab showed that the yield line theory is truly conservative, butincreasing the result by 25% caused the moment obtained to be very close to the results of the other two methods. Although it was still conservative, the check for deflections showed that it is reliable and economical in terms of reinforcement provision. For a one way spanning slab the results without any increment falls in between the two other methods with the Elastic method giving a conservative results. The paper concludes that the introduction of a computer-based yield line theory program will make the analytical method acceptable to design engineers in the developing countries of the world.

  16. Magnetic circular dichroism in real-time time-dependent density functional theory

    CERN Document Server

    Lee, K -M; Bertsch, G F

    2010-01-01

    We apply the adiabatic time-dependent density functional theory to magnetic ci the real-space, real-time computational method. The standard formulas for the MCD response and its A and B terms are derived from the observables in the time-dependent wave function. We find the real time method is well suited for calculating the overall spectrum, particularly at higher excitation energies where individual excited states are numerous and overlapping. The MCD sum rules are derived and interpreted in the real-time formalism; we find that they are very useful for normalization purposes and assessing the accuracy of the theory. The method is applied to MCD spectrum of C-60 using the adiabatic energy functional from the local density approximation. The theory correctly predicts the signs of the A and B terms for the lowest allowed excitations. However, the magnitudes of the terms only show qualitative agreement with experiment.

  17. Exact Slope and Interpolating Functions in N=6 Supersymmetric Chern-Simons Theory

    Science.gov (United States)

    Gromov, Nikolay; Sizov, Grigory

    2014-09-01

    Using the quantum spectral curve approach we compute, exactly, an observable (called slope function) in the planar Aharony-Bergman-Jafferis-Maldacena theory in terms of an unknown interpolating function h(λ) which plays the role of the coupling in any integrability based calculation in this theory. We verified our results with known weak coupling expansion in the gauge theory and with the results of semiclassical string calculations. Quite surprisingly at strong coupling the result is given by an explicit rational function of h(λ) to all orders. By comparing the structure of our result with that of an exact localization based calculation for a similar observable in Marino and Putrov [J. High Energy Phys. 06 (2010) 011], we conjecture an exact expression for h(λ).

  18. Basic mathematical function libraries for scientific computation

    Science.gov (United States)

    Galant, David C.

    1989-01-01

    Ada packages implementing selected mathematical functions for the support of scientific and engineering applications were written. The packages provide the Ada programmer with the mathematical function support found in the languages Pascal and FORTRAN as well as an extended precision arithmetic and a complete complex arithmetic. The algorithms used are fully described and analyzed. Implementation assumes that the Ada type FLOAT objects fully conform to the IEEE 754-1985 standard for single binary floating-point arithmetic, and that INTEGER objects are 32-bit entities. Codes for the Ada packages are included as appendixes.

  19. Computing partial transposes and related entanglement functions

    CERN Document Server

    Maziero, Jonas

    2016-01-01

    The partial transpose (PT) is an important function for entanglement testing and quantification and also for the study of geometrical aspects of the quantum state space. In this article, considering general bipartite and multipartite discrete systems, explicit formulas ready for the numerical implementation of the PT and of related entanglement functions are presented and the Fortran code produced for that purpose is described. What is more, we obtain an analytical expression for the Hilbert-Schmidt entanglement of two-qudit systems and for the associated closest separable state. In contrast to previous works on this matter, we only use the properties of the PT, not applying Lagrange multipliers.

  20. Computing Partial Transposes and Related Entanglement Functions

    Science.gov (United States)

    Maziero, Jonas

    2016-10-01

    The partial transpose (PT) is an important function for entanglement testing and quantification and also for the study of geometrical aspects of the quantum state space. In this article, considering general bipartite and multipartite discrete systems, explicit formulas ready for the numerical implementation of the PT and of related entanglement functions are presented and the Fortran code produced for that purpose is described. What is more, we obtain an analytical expression for the Hilbert-Schmidt entanglement of two-qudit systems and for the associated closest separable state. In contrast to previous works on this matter, we only use the properties of the PT, not applying Lagrange multipliers.

  1. The implicit function theorem history, theory, and applications

    CERN Document Server

    Krantz, Steven G

    2003-01-01

    The implicit function theorem is part of the bedrock of mathematics analysis and geometry. Finding its genesis in eighteenth century studies of real analytic functions and mechanics, the implicit and inverse function theorems have now blossomed into powerful tools in the theories of partial differential equations, differential geometry, and geometric analysis. There are many different forms of the implicit function theorem, including (i) the classical formulation for Ck functions, (ii) formulations in other function spaces, (iii) formulations for non-smooth function, (iv) formulations for functions with degenerate Jacobian. Particularly powerful implicit function theorems, such as the Nash-Moser theorem, have been developed for specific applications (e.g., the imbedding of Riemannian manifolds). All of these topics, and many more, are treated in the present volume. The history of the implicit function theorem is a lively and complex store, and intimately bound up with the development of fundamental ideas in a...

  2. The benchmark of gutzwiller density functional theory in hydrogen systems

    Energy Technology Data Exchange (ETDEWEB)

    Yao, Y.; Wang, Cai-Zhuang; Ho, Kai-Ming

    2012-02-23

    We propose an approximate form of the exchange-correlation energy functional for the Gutzwiller density functional theory. It satisfies certain physical constraints in both weak and strong electron correlation limits. We benchmark the Gutzwiller density functional approximation in the hydrogen systems, where the static correlation error is shown to be negligible. The good transferability is demonstrated by applications to the hydrogen molecule and some crystal structures.

  3. The Benchmark of Gutzwiller Density Functional Theory in Hydrogen Systems

    Energy Technology Data Exchange (ETDEWEB)

    Yao, Yongxin; Wang, Cai-Zhuang; Ho, Kai-Ming

    2011-01-13

    We propose an approximate form of the exchange-correlation energy functional for the Gutzwiller density functional theory. It satisfies certain physical constraints in both weak and strong electron correlation limits. We benchmark the Gutzwiller density functional approximation in the hydrogen systems, where the static correlation error is shown to be negligible. The good transferability is demonstrated by applications to the hydrogen molecule and some crystal structures. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012

  4. Numerical stochastic perturbation theory in the Schroedinger functional

    Energy Technology Data Exchange (ETDEWEB)

    Brambilla, Michele; Di Renzo, Francesco; Hesse, Dirk [Parma Univ. (Italy); INFN, Parma (Italy); Dalla Brida, Mattia [Trinity College Dublin (Ireland). School of Mathematics; Sint, Stefan [Trinity College Dublin (Ireland). School of Mathematics; Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC

    2013-11-15

    The Schroedinger functional (SF) is a powerful and widely used tool for the treatment of a variety of problems in renormalization and related areas. Albeit offering many conceptual advantages, one major downside of the SF scheme is the fact that perturbative calculations quickly become cumbersome with the inclusion of higher orders in the gauge coupling and hence the use of an automated perturbation theory framework is desirable. We present the implementation of the SF in numerical stochastic perturbation theory (NSPT) and compare first results for the running coupling at two loops in pure SU(3) Yang-Mills theory with the literature.

  5. Numerical Stochastic Perturbation Theory in the Schr\\"odinger Functional

    CERN Document Server

    Brambilla, Michele; Di Renzo, Francesco; Hesse, Dirk; Sint, Stefan

    2013-01-01

    The Schr\\"odinger functional (SF) is a powerful and widely used tool for the treatment of a variety of problems in renormalization and related areas. Albeit offering many conceptual advantages, one major downside of the SF scheme is the fact that perturbative calculations quickly become cumbersome with the inclusion of higher orders in the gauge coupling and hence the use of an automated perturbation theory framework is desirable. We present the implementation of the SF in numerical stochastic perturbation theory (NSPT) and compare first results for the running coupling at two loops in pure SU(3) Yang-Mills theory with the literature.

  6. Cloud Computing and Agricultural Development of China: Theory and Practice

    Directory of Open Access Journals (Sweden)

    Yanxin Zhu

    2013-01-01

    Full Text Available Cloud computing technology has brought great opportunities to the development of China's agriculture; however it is also facing unprecedented challenges. According to the advantages of cloud computing, based on the status quo of China's agricultural development, the paper first discussed the impacts of cloud computing for China's agricultural development; and analyzed the field and the prospects of its possible applications in agriculture; then presented the application and promotion of cloud computing technology is a long-term system works, not only need to build the data center, integrate resources, enhance service capabilities, and also need to make information security.

  7. Four PPPPerspectives on computational creativity in theory and in practice

    Science.gov (United States)

    Jordanous, Anna

    2016-04-01

    Computational creativity is the modelling, simulating or replicating of creativity computationally. In examining and learning from these "creative systems", from what perspective should the creativity of a system be considered? Are we interested in the creativity of the system's output? Or of its creative processes? Features of the system? Or how it operates within its environment? Traditionally computational creativity has focused more on creative systems' products or processes, though this focus has widened recently. Creativity research offers the Four Ps of creativity: Person/Producer, Product, Process and Press/Environment. This paper presents the Four Ps, explaining each in the context of creativity research and how it relates to computational creativity. To illustrate the usefulness of the Four Ps in taking broader perspectives on creativity in its computational treatment, the concepts of novelty and value are explored using the Four Ps, highlighting aspects of novelty and value that may otherwise be overlooked. Analysis of recent research in computational creativity finds that although each of the Four Ps appears in the body of computational creativity work, individual pieces of work often do not acknowledge all Four Ps, missing opportunities to widen their work's relevance. We can see, though, that high-status computational creativity papers do typically address all Four Ps. This paper argues that the broader views of creativity afforded by the Four Ps is vital in guiding us towards more comprehensively useful computational investigations of creativity.

  8. Computability and unsolvability

    CERN Document Server

    Davis, Martin

    1985-01-01

    ""A clearly written, well-presented survey of an intriguing subject."" - Scientific American. Classic text considers general theory of computability, computable functions, operations on computable functions, Turing machines self-applied, unsolvable decision problems, applications of general theory, mathematical logic, Kleene hierarchy, computable functionals, classification of unsolvable decision problems and more.

  9. Gender, general theory of crime and computer crime: an empirical test.

    Science.gov (United States)

    Moon, Byongook; McCluskey, John D; McCluskey, Cynthia P; Lee, Sangwon

    2013-04-01

    Regarding the gender gap in computer crime, studies consistently indicate that boys are more likely than girls to engage in various types of computer crime; however, few studies have examined the extent to which traditional criminology theories account for gender differences in computer crime and the applicability of these theories in explaining computer crime across gender. Using a panel of 2,751 Korean youths, the current study tests the applicability of the general theory of crime in explaining the gender gap in computer crime and assesses the theory's utility in explaining computer crime across gender. Analyses show that self-control theory performs well in predicting illegal use of others' resident registration number (RRN) online for both boys and girls, as predicted by the theory. However, low self-control, a dominant criminogenic factor in the theory, fails to mediate the relationship between gender and computer crime and is inadequate in explaining illegal downloading of software in both boy and girl models. Theoretical implication of the findings and the directions for future research are discussed.

  10. Basis convergence of range-separated density-functional theory.

    Science.gov (United States)

    Franck, Odile; Mussard, Bastien; Luppi, Eleonora; Toulouse, Julien

    2015-02-21

    Range-separated density-functional theory (DFT) is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into long-range and short-range components and treating the long-range part by an explicit many-body wave-function method and the short-range part by a density-functional approximation. Among the advantages of using many-body methods for the long-range part of the electron-electron interaction is that they are much less sensitive to the one-electron atomic basis compared to the case of the standard Coulomb interaction. Here, we provide a detailed study of the basis convergence of range-separated density-functional theory. We study the convergence of the partial-wave expansion of the long-range wave function near the electron-electron coalescence. We show that the rate of convergence is exponential with respect to the maximal angular momentum L for the long-range wave function, whereas it is polynomial for the case of the Coulomb interaction. We also study the convergence of the long-range second-order Møller-Plesset correlation energy of four systems (He, Ne, N2, and H2O) with cardinal number X of the Dunning basis sets cc - p(C)V XZ and find that the error in the correlation energy is best fitted by an exponential in X. This leads us to propose a three-point complete-basis-set extrapolation scheme for range-separated density-functional theory based on an exponential formula.

  11. Le fonctionnalisme parmi quelques theories syntaxiques (Functionalism among Several Syntactic Theories)

    Science.gov (United States)

    Faita, Daniel

    1977-01-01

    A sketch of the development of functionalism in relation to other linguistic theories and a brief analysis of the present state of the research. Topics covered are: form versus function; the impasse between distributional and transformational grammar; and transformational grammar according to Harris. (Text is in French.) (AMH)

  12. Hard spheres at a planar hard wall: Simulations and density functional theory

    Directory of Open Access Journals (Sweden)

    R.L. Davidchack

    2016-03-01

    Full Text Available Hard spheres are a central and important model reference system for both homogeneous and inhomogeneous fluid systems. In this paper we present new high-precision molecular-dynamics computer simulations for a hard sphere fluid at a planar hard wall. For this system we present benchmark data for the density profile ρ(z at various bulk densities, the wall surface free energy γ, the excess adsorption Γ, and the excess volume v_{ex}, which is closely related to Γ. We compare all benchmark quantities with predictions from state-of-the-art classical density functional theory calculations within the framework of fundamental measure theory. While we find overall good agreement between computer simulations and theory, significant deviations appear at sufficiently high bulk densities.

  13. Logic functions and equations binary models for computer science

    CERN Document Server

    Posthoff, Christian

    2004-01-01

    Logic functions and equations are (some of) the most important concepts of Computer Science with many applications such as Binary Arithmetics, Coding, Complexity, Logic Design, Programming, Computer Architecture and Artificial Intelligence. They are very often studied in a minimum way prior to or together with their respective applications. Based on our long-time teaching experience, a comprehensive presentation of these concepts is given, especially emphasising a thorough understanding as well as numerical and computer-based solution methods. Any applications and examples from all the respective areas are given that can be dealt with in a unified way. They offer a broad understanding of the recent developments in Computer Science and are directly applicable in professional life. Logic Functions and Equations is highly recommended for a one- or two-semester course in many Computer Science or computer Science-oriented programmes. It allows students an easy high-level access to these methods and enables sophist...

  14. A ROADMAP FOR A COMPUTATIONAL THEORY OF THE VALUE OF INFORMATION IN ORIGIN OF LIFE QUESTIONS

    Directory of Open Access Journals (Sweden)

    Soumya Banerjee

    2016-06-01

    Full Text Available Information plays a critical role in complex biological systems. Complex systems like immune systems and ant colonies co-ordinate heterogeneous components in a decentralized fashion. How do these distributed decentralized systems function? One key component is how these complex systems efficiently process information. These complex systems have an architecture for integrating and processing information coming in from various sources and points to the value of information in the functioning of different complex biological systems. This article proposes a role for information processing in questions around the origin of life and suggests how computational simulations may yield insights into questions related to the origin of life. Such a computational model of the origin of life would unify thermodynamics with information processing and we would gain an appreciation of why proteins and nucleotides evolved as the substrate of computation and information processing in living systems that we see on Earth. Answers to questions like these may give us insights into non-carbon based forms of life that we could search for outside Earth. We hypothesize that carbon-based life forms are only one amongst a continuum of life-like systems in the universe. Investigations into the role of computational substrates that allow information processing is important and could yield insights into: 1 novel non-carbon based computational substrates that may have “life-like” properties, and 2 how life may have actually originated from non-life on Earth. Life may exist as a continuum between non-life and life and we may have to revise our notion of life and how common it is in the universe. Looking at life or life-like phenomenon through the lens of information theory may yield a broader view of life.

  15. An interplay between infrared multiphoton dissociation Fourier-transform ion cyclotron resonance mass spectrometry and density functional theory computations in the characterization of a tripodal quinolin-8-olate Gd(III) complex.

    Science.gov (United States)

    De Bonis, Margherita; Bianco, Giuliana; Amati, Mario; Belviso, Sandra; Cataldi, Tommaso R I; Lelj, Francesco

    2013-04-01

    A new hexadentate, tripodal 8-hydroxyquinoline based ligand (QH3) and its gadolinium(III) tris-chelated (GdQ) complex with hemicage structure was investigated by using high resolution Fourier-transform ion cyclotron resonance mass spectrometry (FTICRMS). The protonated adduct of the free ligand and its hemicage tripodal Gd(III) complex, [GdQ + H](+), were first observed in experiments of electrospray ionization (ESI) with a linear ion trap (LTQ) mass spectrometer and further investigated by using high resolution FTICRMS. Gas-phase dissociation of the protonated Gd(III) complex, by infrared multiphoton dissociation (IRMPD) FTICR MS, demonstrated a fragmentation pattern with six main product cluster ions labeled as [Fn](+) (n = 1 up to 6). These product ions suggest the elimination of 7-amino-alkyl or 7-alkyl chains of the hemicage moiety. High resolution MS conditions allowed the elucidation of the fragmentation pattern and product ion structures along with the determination, among the isotopic pattern of Gd, of the chemical compositions of closely related species, which differ in terms of hydrogen content. Among the Gd six naturally stable isotopes, (158)Gd is the most abundant, and its peak within each cluster was used as a reference for distinguishing each product ions. Computational DFT investigations were applied to give support to some hypothesis of fragmentation pathways, which could not have been easily justified on the basis of the experimental work. Furthermore, computational studies suggested the coordination geometry of the protonated parent complex and the five- and four-coordinated complexes, which derive from its fragmentation. Furthermore, experimental and computational evidences were collected about the octet spin state of the parent compound.

  16. Einstein gravity 3-point functions from conformal field theory

    CERN Document Server

    Afkhami-Jeddi, Nima; Kundu, Sandipan; Tajdini, Amirhossein

    2016-01-01

    We study stress tensor correlation functions in four-dimensional conformal field theories with large $N$ and a sparse spectrum. Theories in this class are expected to have local holographic duals, so effective field theory in anti-de Sitter suggests that the stress tensor sector should exhibit universal, gravity-like behavior. At the linearized level, the hallmark of locality in the emergent geometry is that stress tensor three-point functions $\\langle TTT\\rangle$, normally specified by three constants, should approach a universal structure controlled by a single parameter as the gap to higher spin operators is increased. We demonstrate this phenomenon by a direct CFT calculation. Stress tensor exchange, by itself, violates causality and unitarity unless the three-point functions are carefully tuned, and the unique consistent choice exactly matches the prediction of Einstein gravity. Under some assumptions about the other potential contributions, we conclude that this structure is universal, and in particular...

  17. King's theory of goal attainment: exploring functional status.

    Science.gov (United States)

    Caceres, Billy A

    2015-04-01

    Imogene King's Theory of Goal Attainment provides a schema for nurses interested in functional status. However, the lack of a uniform definition for functional status has hindered development of a concise understanding of this phenomenon. Functional status is particularly important to nurses who are concerned with the safety and wellbeing of clients. With healthcare's increased focus on client-family-centered care it is important to develop innovative approaches for evaluating functional status that incorporate the client-family perspective. King's focus on mutual decision-making is an underutilized resource that can provide great insight into the study and understanding of functional status.

  18. Theory of Connectivity: Nature and Nurture of Cell Assemblies and Cognitive Computation

    Directory of Open Access Journals (Sweden)

    Meng eLi

    2016-04-01

    Full Text Available Richard Semon and Donald Hebb are among the firsts to put forth the notion of cell assembly – a group of coherently or sequentially-activated neurons– to represent percept, memory, or concept. Despite the rekindled interest in this age-old idea, the concept of cell assembly still remains ill-defined and its operational principle is poorly understood. What is the size of a cell assembly? How should a cell assembly be organized? What is the computational logic underlying Hebbian cell assemblies? How might Nature vs Nurture interact at the level of a cell assembly? In contrast to the widely assumed local randomness within the mature but naïve cell assembly, the recent Theory of Connectivity postulates that the brain consists of the developmentally pre-programmed cell assemblies known as the functional connectivity motif (FCM. Principal cells within such FCM is organized by the power-of-two-based mathematical principle that guides the construction of specific-to-general combinatorial connectivity patterns in neuronal circuits, giving rise to a full range of specific features, various relational patterns, and generalized knowledge. This pre-configured canonical computation is predicted to be evolutionarily conserved across many circuits, ranging from these encoding memory engrams and imagination to decision-making and motor control. Although the power-of-two-based wiring and computational logic places a mathematical boundary on an individual’s cognitive capacity, the fullest intellectual potential can be brought about by optimized nature and nurture. This theory may also open up a new avenue to examining how genetic mutations and various drugs might impair or enhance the computational logic of brain circuits.

  19. Theory of Connectivity: Nature and Nurture of Cell Assemblies and Cognitive Computation.

    Science.gov (United States)

    Li, Meng; Liu, Jun; Tsien, Joe Z

    2016-01-01

    Richard Semon and Donald Hebb are among the firsts to put forth the notion of cell assembly-a group of coherently or sequentially-activated neurons-to represent percept, memory, or concept. Despite the rekindled interest in this century-old idea, the concept of cell assembly still remains ill-defined and its operational principle is poorly understood. What is the size of a cell assembly? How should a cell assembly be organized? What is the computational logic underlying Hebbian cell assemblies? How might Nature vs. Nurture interact at the level of a cell assembly? In contrast to the widely assumed randomness within the mature but naïve cell assembly, the Theory of Connectivity postulates that the brain consists of the developmentally pre-programmed cell assemblies known as the functional connectivity motif (FCM). Principal cells within such FCM is organized by the power-of-two-based mathematical principle that guides the construction of specific-to-general combinatorial connectivity patterns in neuronal circuits, giving rise to a full range of specific features, various relational patterns, and generalized knowledge. This pre-configured canonical computation is predicted to be evolutionarily conserved across many circuits, ranging from these encoding memory engrams and imagination to decision-making and motor control. Although the power-of-two-based wiring and computational logic places a mathematical boundary on an individual's cognitive capacity, the fullest intellectual potential can be brought about by optimized nature and nurture. This theory may also open up a new avenue to examining how genetic mutations and various drugs might impair or improve the computational logic of brain circuits.

  20. Correlation functions with fusion-channel multiplicity in W{sub 3} Toda field theory

    Energy Technology Data Exchange (ETDEWEB)

    Belavin, Vladimir [I.E. Tamm Department of Theoretical Physics, P.N. Lebedev Physical Institute,Leninsky Avenue 53, 119991 Moscow (Russian Federation); Department of Quantum Physics, Institute for Information Transmission Problems,Bolshoy Karetny per. 19, 127994 Moscow (Russian Federation); Estienne, Benoit [LPTHE, CNRS and Université Pierre et Marie Curie,Sorbonne Universités, 4 Place Jussieu, 75252 Paris Cedex 05 (France); Foda, Omar [School of Mathematics and Statistics, University of Melbourne,Parkville, Victoria 3010 (Australia); Santachiara, Raoul [LPTMS, CNRS (UMR 8626), Université Paris-Saclay,15 rue Georges Clémenceau, 91405 Orsay (France)

    2016-06-22

    Current studies of W{sub N} Toda field theory focus on correlation functions such that the W{sub N} highest-weight representations in the fusion channels are multiplicity-free. In this work, we study W{sub 3} Toda 4-point functions with multiplicity in the fusion channel. The conformal blocks of these 4-point functions involve matrix elements of a fully-degenerate primary field with a highest-weight in the adjoint representation of sl{sub 3}, and a fully-degenerate primary field with a highest-weight in the fundamental representation of sl{sub 3}. We show that, when the fusion rules do not involve multiplicities, the matrix elements of the fully-degenerate adjoint field, between two arbitrary descendant states, can be computed explicitly, on equal footing with the matrix elements of the semi-degenerate fundamental field. Using null-state conditions, we obtain a fourth-order Fuchsian differential equation for the conformal blocks. Using Okubo theory, we show that, due to the presence of multiplicities, this differential equation belongs to a class of Fuchsian equations that is different from those that have appeared so far in W{sub N} theories. We solve this equation, compute its monodromy group, and construct the monodromy-invariant correlation functions. This computation shows in detail how the ambiguities that are caused by the presence of multiplicities are fixed by requiring monodromy-invariance.

  1. Review of the Fusion Theory and Computing Program. Fusion Energy Sciences Advisory Committee (FESAC)

    Energy Technology Data Exchange (ETDEWEB)

    Antonsen, Thomas M. [Univ. of Maryland, College Park, MD (United States); Berry, Lee A. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Brown, Michael R. [Swarthmore College, PA (United States); Dahlburg, Jill P. [General Atomics, San Diego, CA (United States); Davidson, Ronald C. [Princeton Plasma Physics Lab. (PPPL), Princeton, NJ (United States); Greenwald, Martin [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Hegna, Chris C. [Univ. of Wisconsin, Madison, WI (United States); McCurdy, William [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Newman, David E. [Univ. of Alaska, Fairbanks, AK (United States); Pellegrini, Claudio [Univ. of California, Los Angeles, CA (United States); Phillips, Cynthia K. [Princeton Plasma Physics Lab. (PPPL), Princeton, NJ (United States); Post, Douglass E. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Rosenbluth, Marshall N. [Univ. of California, San Diego, CA (United States); Sheffield, John [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Simonen, Thomas C. [Munising, MI (United States); Van Dam, James [Univ. of Texas, Austin, TX (United States)

    2001-08-01

    At the November 14-15, 2000, meeting of the Fusion Energy Sciences Advisory Committee, a Panel was set up to address questions about the Theory and Computing program, posed in a charge from the Office of Fusion Energy Sciences (see Appendix A). This area was of theory and computing/simulations had been considered in the FESAC Knoxville meeting of 1999 and in the deliberations of the Integrated Program Planning Activity (IPPA) in 2000. A National Research Council committee provided a detailed review of the scientific quality of the fusion energy sciences program, including theory and computing, in 2000.

  2. A large-scale evaluation of computational protein function prediction

    NARCIS (Netherlands)

    Radivojac, P.; Clark, W.T.; Oron, T.R.; Schnoes, A.M.; Wittkop, T.; Kourmpetis, Y.A.I.; Dijk, van A.D.J.; Friedberg, I.

    2013-01-01

    Automated annotation of protein function is challenging. As the number of sequenced genomes rapidly grows, the overwhelming majority of protein products can only be annotated computationally. If computational predictions are to be relied upon, it is crucial that the accuracy of these methods be high

  3. On the Computation of Lyapunov Functions for Interconnected Systems

    DEFF Research Database (Denmark)

    Sloth, Christoffer

    2016-01-01

    This paper addresses the computation of additively separable Lyapunov functions for interconnected systems. The presented results can be applied to reduce the complexity of the computations associated with stability analysis of large scale systems. We provide a necessary and sufficient condition...

  4. Functionalism as a philosophical theory of the cognitive sciences.

    Science.gov (United States)

    Polger, Thomas W

    2012-05-01

    Functionalism is a philosophical theory (or family of theories) concerning the nature of mental states. According to functionalism psychological/cognitive states are essentially functional states of whole systems. Functionalism characterizes psychological states essentially according to what they do, by their relations to stimulus inputs and behavioral outputs as well as their relations to other psychological and nonpsychological internal states of a system. The central constructive relation for functionalism is the so-called realization relation. Realization is a proposal for how psychological states can be real, physical, and causally efficacious while at the same time preserving the autonomy of cognitive explanations and avoiding reduction or elimination. WIREs Cogn Sci 2012, 3:337-348. doi: 10.1002/wcs.1170 For further resources related to this article, please visit the WIREs website.

  5. Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer.

    Science.gov (United States)

    Ghosh, Soumen; Sonnenberger, Andrew L; Hoyer, Chad E; Truhlar, Donald G; Gagliardi, Laura

    2015-08-11

    The correct description of charge transfer in ground and excited states is very important for molecular interactions, photochemistry, electrochemistry, and charge transport, but it is very challenging for Kohn-Sham (KS) density functional theory (DFT). KS-DFT exchange-correlation functionals without nonlocal exchange fail to describe both ground- and excited-state charge transfer properly. We have recently proposed a theory called multiconfiguration pair-density functional theory (MC-PDFT), which is based on a combination of multiconfiguration wave function theory with a new type of density functional called an on-top density functional. Here we have used MC-PDFT to study challenging ground- and excited-state charge-transfer processes by using on-top density functionals obtained by translating KS exchange-correlation functionals. For ground-state charge transfer, MC-PDFT performs better than either the PBE exchange-correlation functional or CASPT2 wave function theory. For excited-state charge transfer, MC-PDFT (unlike KS-DFT) shows qualitatively correct behavior at long-range with great improvement in predicted excitation energies.

  6. Numerical computation of special functions with applications to physics

    CSIR Research Space (South Africa)

    Motsepe, K

    2008-09-01

    Full Text Available Students of mathematical physics, engineering, natural and biological sciences sometimes need to use special functions that are not found in ordinary mathematical software. In this paper a simple universal numerical algorithm is developed to compute...

  7. Quantum power functional theory for many-body dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Schmidt, Matthias, E-mail: Matthias.Schmidt@uni-bayreuth.de [Theoretische Physik II, Physikalisches Institut, Universität Bayreuth, D-95440 Bayreuth (Germany)

    2015-11-07

    We construct a one-body variational theory for the time evolution of nonrelativistic quantum many-body systems. The position- and time-dependent one-body density, particle current, and time derivative of the current act as three variational fields. The generating (power rate) functional is minimized by the true current time derivative. The corresponding Euler-Lagrange equation, together with the continuity equation for the density, forms a closed set of one-body equations of motion. Space- and time-nonlocal one-body forces are generated by the superadiabatic contribution to the functional. The theory applies to many-electron systems.

  8. The Riemann zeta-function theory and applications

    CERN Document Server

    Ivic, Aleksandar

    2003-01-01

    ""A thorough and easily accessible account.""-MathSciNet, Mathematical Reviews on the Web, American Mathematical Society. This extensive survey presents a comprehensive and coherent account of Riemann zeta-function theory and applications. Starting with elementary theory, it examines exponential integrals and exponential sums, the Voronoi summation formula, the approximate functional equation, the fourth power moment, the zero-free region, mean value estimates over short intervals, higher power moments, and omega results. Additional topics include zeros on the critical line, zero-density estim

  9. On the computation of fundamental measure theory in pores with cylindrical symmetry

    Science.gov (United States)

    Mariani, Néstor J.; Mocciaro, Clarisa; Campesi, María A.; Barreto, Guillermo F.

    2010-05-01

    Classical density functional theories usually separate the formulation of the excess Helmholtz free energy in hard-body and energetic contributions. Fundamental measure theories (FMTs) have emerged as the preferred choice to account for the former contribution. The evaluation of geometrically weighted densities (convolutions) arisen in FMT for hard spheres in long cylindrical cavities is addressed in this paper. Previously, Malijevský [J. Chem. Phys. 126, 134710 (2007)] reported expressions containing elliptic integrals for the kernels of the convolutions involving scalar and vectorial weights. Here, the set of kernels is extended to second and third order tensorial weights that introduce desirable dimensional crossover properties to the evaluation of the excess free energy. An alternative formulation for the convolutions, which greatly facilitates their computation, is also proposed. Integrals of the original kernels arise in this way and a set of expressions for them, again expressed in terms of elliptic integrals, is presented here. With the aim of providing a computationally simple framework to evaluate equilibrium density profile with cylindrical symmetry, a procedure based on direct minimization of the discretized grand potential energy, rather than employing the Euler-Lagrange equilibrium conditions, is discussed and used to identify differences between two FMT formulations, including or not second order tensorial kernels in very narrow cylindrical pores.

  10. Adiabatic quantum computation and quantum annealing theory and practice

    CERN Document Server

    McGeoch, Catherine C

    2014-01-01

    Adiabatic quantum computation (AQC) is an alternative to the better-known gate model of quantum computation. The two models are polynomially equivalent, but otherwise quite dissimilar: one property that distinguishes AQC from the gate model is its analog nature. Quantum annealing (QA) describes a type of heuristic search algorithm that can be implemented to run in the ``native instruction set'''' of an AQC platform. D-Wave Systems Inc. manufactures {quantum annealing processor chips} that exploit quantum properties to realize QA computations in hardware. The chips form the centerpiece of a nov

  11. Fundamentals of grid computing theory, algorithms and technologies

    CERN Document Server

    2010-01-01

    This volume discusses how the novel technologies of semantic web and workflow have been integrated into the grid and grid services. It focuses on sharing resources, data replication, data management, fault tolerance, scheduling, broadcasting, and load balancing algorithms. The book discusses emerging developments in grid computing, including cloud computing, and explores large-scale computing in high energy physics, weather forecasting, and more. The contributors often use simulations to evaluate the performance of models and algorithms. In the appendices, they present two types of easy-to-use open source software written in Java

  12. Stochastic Optimally-Tuned Ranged-Separated Hybrid Density Functional Theory

    CERN Document Server

    Neuhauser, Daniel; Cytter, Yael; Baer, Roi

    2015-01-01

    We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of introducing a controllable statistical error. Our method is based on stochastic representations of the Coulomb convolution integral and of the generalized Kohn-Sham density matrix. The computational cost of the approach is similar to that of usual Kohn-Sham density functional theory, yet it provides much more accurate description of the quasiparticle energies for the frontier orbitals. This is illustrated for a series of silicon nanocrystals up to sizes exceeding 3000 electrons. Comparison with the stochastic GW many-body perturbation technique indicates excellent agreement for the fundamental band gap energies, good agreement for the band-edge quasiparticle excitations, and very low statistical errors in the total energy for large systems. The present approach has a major advan...

  13. K-theory for ring C*-algebras attached to function fields with only one infinite place

    OpenAIRE

    2011-01-01

    We study the K-theory of ring C*-algebras associated to rings of integers in global function fields with only one single infinite place. First, we compute the torsion-free part of the K-groups of these ring C*-algebras. Secondly, we show that, under a certain primeness condition, the torsion part of K-theory determines the inertia degrees at infinity of our function fields.

  14. Open-system Kohn-Sham density functional theory.

    Science.gov (United States)

    Zhou, Yongxi; Ernzerhof, Matthias

    2012-03-07

    A simple model for electron transport through molecules is provided by the source-sink potential (SSP) method [F. Goyer, M. Ernzerhof, and M. Zhuang, J. Chem. Phys. 126, 144104 (2007)]. In SSP, the boundary conditions of having an incoming and outgoing electron current are enforced through complex potentials that are added to the Hamiltonian. Depending on the sign of the imaginary part of the potentials, current density is generated or absorbed. In this way, a finite system can be used to model infinite molecular electronic devices. The SSP has originally been developed for the Hückel method and subsequently it has been extended [F. Goyer and M. Ernzerhof, J. Chem. Phys. 134, 174101 (2011)] to the Hubbard model. Here we present a step towards its generalization for first-principles electronic structure theory methods. In particular, drawing on our earlier work, we discuss a new generalized density functional theory for complex non-Hermitian Hamiltonians. This theory enables us to combine SSP and Kohn-Sham theory to obtain a method for the description of open systems that exchange current density with their environment. Similarly, the Hartree-Fock method is extended to the realm of non-Hermitian, SSP containing Hamiltonians. As a proof of principle, we present the first applications of complex-density functional theory (CODFT) as well as non-Hermitian Hartree-Fock theory to electron transport through molecules. © 2012 American Institute of Physics

  15. Basis Function Sampling for Material Property Computations

    Science.gov (United States)

    Whitmer, Jonathan K.; Chiu, Chi-Cheng; Joshi, Abhijeet A.; de Pablo, Juan J.

    2014-03-01

    Wang-Landau sampling, and the associated class of flat histogram simulation methods, have been particularly successful for free energy calculations in a wide array of physical systems. Practically, the convergence of these calculations to a target free energy surface is hampered by reliance on parameters which are unknown a priori. We derive and implement a method based on orthogonal (basis) functions which is fast, parameter-free, and geometrically robust. An important feature of this method is its ability to achieve arbitrary levels of description for the free energy. It is thus ideally suited to in silico measurement of elastic moduli and other quantities related to free energy perturbations. We demonstrate the utility of such applications by applying our method to calculation of the Frank elastic constants of the Lebwohl-Lasher model.

  16. Grid Computing based on Game Optimization Theory for Networks Scheduling

    Directory of Open Access Journals (Sweden)

    Peng-fei Zhang

    2014-05-01

    Full Text Available The resource sharing mechanism is introduced into grid computing algorithm so as to solve complex computational tasks in heterogeneous network-computing problem. However, in the Grid environment, it is required for the available resource from network to reasonably schedule and coordinate, which can get a good workflow and an appropriate network performance and network response time. In order to improve the performance of resource allocation and task scheduling in grid computing method, a game model based on non-cooperation game is proposed. Setting the time and cost of user’s resource allocation can increase the performance of networks, and incentive resource of networks uses an optimization scheduling algorithm, which minimizes the time and cost of resource scheduling. Simulation experiment results show the feasibility and suitability of model. In addition, we can see from the experiment result that model-based genetic algorithm is the best resource scheduling algorithm

  17. Functional approach to coherent states in non commutative theories

    CERN Document Server

    Lubo, M

    2003-01-01

    In many high dimensional noncommutative theories, no state saturates simultaneously all the non trivial Heisenberg uncertainty relations. This differs from the usual theory where the squeezed states possess this property. The important role played by these states when recovering classical mechanics as a limit of quantum theory makes necessary the investigation of the possible generalizations in the noncommutative context. We propose an extension based on a variational principle. The action considered is the sum of the squares of the terms associated to the non trivial Heisenberg uncertainty relations. We first verify that our proposal works in the usual theory: we find the known gaussian functions and, besides them, other states which can be expressed as products of gaussians with specific hypergeometrics. We illustrate our construction in three models defined on a four dimensional phase space: two models endowed with a minimal length uncertainty and the popular case in which the commutators of the positions ...

  18. A density functional theory-based chemical potential equalisation approach to molecular polarizability

    Indian Academy of Sciences (India)

    Amita Wadehra; Swapan K Ghosh

    2005-09-01

    The electron density changes in molecular systems in the presence of external electric fields are modeled for simplicity in terms of the induced charges and dipole moments at the individual atomic sites. A chemical potential equalisation scheme is proposed for the calculation of these quantities and hence the dipole polarizability within the framework of density functional theory based linear response theory. The resulting polarizability is expressed in terms of the contributions from individual atoms in the molecule. A few illustrative numerical calculations are shown to predict the molecular polarizabilities in good agreement with available results. The usefulness of the approach to the calculation of intermolecular interaction needed for computer simulation is highlighted.

  19. A theory and a computational model of spatial reasoning with preferred mental models.

    Science.gov (United States)

    Ragni, Marco; Knauff, Markus

    2013-07-01

    Inferences about spatial arrangements and relations like "The Porsche is parked to the left of the Dodge and the Ferrari is parked to the right of the Dodge, thus, the Porsche is parked to the left of the Ferrari," are ubiquitous. However, spatial descriptions are often interpretable in many different ways and compatible with several alternative mental models. This article suggests that individuals tackle such indeterminate multiple-model problems by constructing a single, simple, and typical mental model but neglect other possible models. The model that first comes to reasoners' minds is the preferred mental model. It helps save cognitive resources but also leads to reasoning errors and illusory inferences. The article presents a preferred model theory and an instantiation of this theory in the form of a computational model, preferred inferences in reasoning with spatial mental models (PRISM). PRISM can be used to simulate and explain how preferred models are constructed, inspected, and varied in a spatial array that functions as if it were a spatial working memory. A spatial focus inserts tokens into the array, inspects the array to find new spatial relations, and relocates tokens in the array to generate alternative models of the problem description, if necessary. The article also introduces a general measure of difficulty based on the number of necessary focus operations (rather than the number of models). A comparison with results from psychological experiments shows that the theory can explain preferences, errors, and the difficulty of spatial reasoning problems.

  20. Benchmark density functional theory calculations for nanoscale conductance

    DEFF Research Database (Denmark)

    Strange, Mikkel; Bækgaard, Iben Sig Buur; Thygesen, Kristian Sommer;

    2008-01-01

    We present a set of benchmark calculations for the Kohn-Sham elastic transmission function of five representative single-molecule junctions. The transmission functions are calculated using two different density functional theory methods, namely an ultrasoft pseudopotential plane-wave code...... in combination with maximally localized Wannier functions and the norm-conserving pseudopotential code SIESTA which applies an atomic orbital basis set. All calculations have been converged with respect to the supercell size and the number of k(parallel to) points in the surface plane. For all systems we find...