WorldWideScience

Sample records for classical correlation dynamics

  1. Dynamics of a discoordination game with classical and quantum correlations

    Oezdemir, Sahin Kaya; Shimamura, Junichi; Morikoshi, Fumiaki; Imoto, Nobuyuki

    2004-01-01

    Effects of classical/quantum correlations and operations in simultaneous move games are analyzed using a discoordination game, known as Samaritan's dilemma, in which there is no Nash equilibrium (NE) when played with classical pure strategies. We show that although the dilemma can be resolved with quantum operations provided that there is a shared classically correlated state between the players, it is only in the presence of entanglement that the players can receive the highest possible payoff sums

  2. Environment and initial state engineered dynamics of quantum and classical correlations

    Wang, Cheng-Zhi, E-mail: czczwang@outlook.com; Li, Chun-Xian; Guo, Yu; Lu, Geng-Biao; Ding, Kai-He

    2016-11-15

    Based on an open exactly solvable system coupled to an environment with nontrivial spectral density, we connect the features of quantum and classical correlations with some features of the environment, initial states of the system, and the presence of initial system–environment correlations. Some interesting features not revealed before are observed by changing the structure of environment, the initial states of system, and the presence of initial system–environment correlations. The main results are as follows. (1) Quantum correlations exhibit temporary freezing and permanent freezing even at high temperature of the environment, for which the necessary and sufficient conditions are given by three propositions. (2) Quantum correlations display a transition from temporary freezing to permanent freezing by changing the structure of environment. (3) Quantum correlations can be enhanced all the time, for which the condition is put forward. (4) The one-to-one dependency relationship between all kinds of dynamic behaviors of quantum correlations and the initial states of the system as well as environment structure is established. (5) In the presence of initial system–environment correlations, quantum correlations under local environment exhibit temporary multi-freezing phenomenon. While under global environment they oscillate, revive, and damp, an explanation for which is given. - Highlights: • Various interesting behaviors of quantum and classical correlations are observed in an open exactly solvable model. • The important effects of the bath structure on quantum and classical correlations are revealed. • The one-to-one correspondence between the type of dynamical behavior of quantum discord and the initial state is given. • Quantum correlations are given in the presence of initial qubits–bath correlations.

  3. Environment and initial state engineered dynamics of quantum and classical correlations

    Wang, Cheng-Zhi; Li, Chun-Xian; Guo, Yu; Lu, Geng-Biao; Ding, Kai-He

    2016-01-01

    Based on an open exactly solvable system coupled to an environment with nontrivial spectral density, we connect the features of quantum and classical correlations with some features of the environment, initial states of the system, and the presence of initial system–environment correlations. Some interesting features not revealed before are observed by changing the structure of environment, the initial states of system, and the presence of initial system–environment correlations. The main results are as follows. (1) Quantum correlations exhibit temporary freezing and permanent freezing even at high temperature of the environment, for which the necessary and sufficient conditions are given by three propositions. (2) Quantum correlations display a transition from temporary freezing to permanent freezing by changing the structure of environment. (3) Quantum correlations can be enhanced all the time, for which the condition is put forward. (4) The one-to-one dependency relationship between all kinds of dynamic behaviors of quantum correlations and the initial states of the system as well as environment structure is established. (5) In the presence of initial system–environment correlations, quantum correlations under local environment exhibit temporary multi-freezing phenomenon. While under global environment they oscillate, revive, and damp, an explanation for which is given. - Highlights: • Various interesting behaviors of quantum and classical correlations are observed in an open exactly solvable model. • The important effects of the bath structure on quantum and classical correlations are revealed. • The one-to-one correspondence between the type of dynamical behavior of quantum discord and the initial state is given. • Quantum correlations are given in the presence of initial qubits–bath correlations.

  4. Thermal quantum time-correlation functions from classical-like dynamics

    Hele, Timothy J. H.

    2017-07-01

    Thermal quantum time-correlation functions are of fundamental importance in quantum dynamics, allowing experimentally measurable properties such as reaction rates, diffusion constants and vibrational spectra to be computed from first principles. Since the exact quantum solution scales exponentially with system size, there has been considerable effort in formulating reliable linear-scaling methods involving exact quantum statistics and approximate quantum dynamics modelled with classical-like trajectories. Here, we review recent progress in the field with the development of methods including centroid molecular dynamics , ring polymer molecular dynamics (RPMD) and thermostatted RPMD (TRPMD). We show how these methods have recently been obtained from 'Matsubara dynamics', a form of semiclassical dynamics which conserves the quantum Boltzmann distribution. We also apply the Matsubara formalism to reaction rate theory, rederiving t → 0+ quantum transition-state theory (QTST) and showing that Matsubara-TST, like RPMD-TST, is equivalent to QTST. We end by surveying areas for future progress.

  5. Classical dynamics

    Greenwood, Donald T

    1997-01-01

    Graduate-level text for science and technology students provides strong background in the more abstract and intellectually satisfying areas of dynamical theory. Topics include d'Alembert's principle and the idea of virtual work, Hamilton's equations, Hamilton-Jacobi theory, canonical transformations, more. Problems and references at chapter ends.

  6. Correlation analysis of quantum fluctuations and repulsion effects of classical dynamics in SU(3) model

    Fujiwara, Shigeyasu; Sakata, Fumihiko

    2003-01-01

    In many quantum systems, random matrix theory has been used to characterize quantum level fluctuations, which is known to be a quantum correspondent to a regular-to-chaos transition in classical systems. We present a new qualitative analysis of quantum and classical fluctuation properties by exploiting correlation coefficients and variances. It is shown that the correlation coefficient of the quantum level density is roughly inversely proportional relation to the variance of consecutive phase-space point spacings on the Poincare section plane. (author)

  7. Quantum correlations and dynamics from classical random fields valued in complex Hilbert spaces

    Khrennikov, Andrei

    2010-01-01

    One of the crucial differences between mathematical models of classical and quantum mechanics (QM) is the use of the tensor product of the state spaces of subsystems as the state space of the corresponding composite system. (To describe an ensemble of classical composite systems, one uses random variables taking values in the Cartesian product of the state spaces of subsystems.) We show that, nevertheless, it is possible to establish a natural correspondence between the classical and the quantum probabilistic descriptions of composite systems. Quantum averages for composite systems (including entangled) can be represented as averages with respect to classical random fields. It is essentially what Albert Einstein dreamed of. QM is represented as classical statistical mechanics with infinite-dimensional phase space. While the mathematical construction is completely rigorous, its physical interpretation is a complicated problem. We present the basic physical interpretation of prequantum classical statistical field theory in Sec. II. However, this is only the first step toward real physical theory.

  8. Correlated nuclear and electronic dynamics in photoionized systems studied by quantum and mixed quantum-classical approaches

    Li, Zheng

    2014-09-01

    The advent of free electron lasers and high harmonic sources enables the investigation of electronic and nuclear dynamics of molecules and solids with atomic spatial resolution and femtosecond/attosecond time resolution, using bright and ultrashort laser pulses of frequency from terahertz to hard x-ray range. With the help of ultrashort laser pulses, the nuclear and electronic dynamics can be initiated, monitored and actively controlled at the typical time scale in the femtosecond to attosecond realm. Meanwhile, theoretical tools are required to describe the underlying mechanism. This doctoral thesis focuses on the development of theoretical tools based on full quantum mechanical multiconfiguration time-dependent Hartree (MCTDH) and mixed quantum classical approaches, which can be applied to describe the dynamical behavior of gas phase molecules and strongly correlated solids in the presence of ultrashort laser pulses. In the first part of this thesis, the focus is on the motion of electron holes in gas phase molecular ions created by extreme ultraviolet (XUV) photoionization and watched by spectroscopic approaches. The XUV photons create electron-hole in the valence orbitals of molecules by photoionization, the electron hole, as a positively charged quasi-particle, can then interact with the nuclei and the rest of electrons, leading to coupled non-Born-Oppenheimer dynamics. I present our study on electron-hole relaxation dynamics in valence ionized molecular ions of moderate size, using quantum wave packet and mixed quantum-classical approaches, using photoionized [H + (H 2 O) n ] + molecular ion as example. We have shown that the coupled motion of the electron-hole and the nuclei can be mapped out with femtosecond resolution by core-level x-ray transient absorption spectroscopy. Furthermore, in specific cases, the XUV photon can create a coherent electron hole, that can maintain its coherence to time scales of ∝ 1 picosecond. Employing XUV pump - IR probe

  9. Classical dynamics on graphs

    Barra, F.; Gaspard, P.

    2001-01-01

    We consider the classical evolution of a particle on a graph by using a time-continuous Frobenius-Perron operator that generalizes previous propositions. In this way, the relaxation rates as well as the chaotic properties can be defined for the time-continuous classical dynamics on graphs. These properties are given as the zeros of some periodic-orbit zeta functions. We consider in detail the case of infinite periodic graphs where the particle undergoes a diffusion process. The infinite spatial extension is taken into account by Fourier transforms that decompose the observables and probability densities into sectors corresponding to different values of the wave number. The hydrodynamic modes of diffusion are studied by an eigenvalue problem of a Frobenius-Perron operator corresponding to a given sector. The diffusion coefficient is obtained from the hydrodynamic modes of diffusion and has the Green-Kubo form. Moreover, we study finite but large open graphs that converge to the infinite periodic graph when their size goes to infinity. The lifetime of the particle on the open graph is shown to correspond to the lifetime of a system that undergoes a diffusion process before it escapes

  10. Dispersions in Semi-Classical Dynamics

    Zielinska-Pfabe, M.; Gregoire, C.

    1987-01-01

    Dispersions around mean values of one-body observables are obtained by restoring classical many-body correlations in Vlasov and Landau-Vlasov dynamics. The method is applied to the calculation of fluctuations in mass, charge and linear momentum in heavy-ion collisions. Results are compared to those obtained by the Balian-Veneroni variational principle in semi-classical approximation

  11. Classical dynamics a modern perspective

    Sudarshan, Ennackal Chandy George

    2016-01-01

    Classical dynamics is traditionally treated as an early stage in the development of physics, a stage that has long been superseded by more ambitious theories. Here, in this book, classical dynamics is treated as a subject on its own as well as a research frontier. Incorporating insights gained over the past several decades, the essential principles of classical dynamics are presented, while demonstrating that a number of key results originally considered only in the context of quantum theory and particle physics, have their foundations in classical dynamics.Graduate students in physics and practicing physicists will welcome the present approach to classical dynamics that encompasses systems of particles, free and interacting fields, and coupled systems. Lie groups and Lie algebras are incorporated at a basic level and are used in describing space-time symmetry groups. There is an extensive discussion on constrained systems, Dirac brackets and their geometrical interpretation. The Lie-algebraic description of ...

  12. Local quantum channels preserving classical correlations

    Guo Zhihua; Cao Huaixin

    2013-01-01

    The aim of this paper is to discuss local quantum channels that preserve classical correlations. First, we give two equivalent characterizations of classical correlated states. Then we obtain the relationships among classical correlation-preserving local quantum channels, commutativity-preserving local quantum channels and commutativity-preserving quantum channels on each subsystem. Furthermore, for a two-qubit system, we show the general form of classical correlation-preserving local quantum channels. (paper)

  13. Dynamical systems in classical mechanics

    Kozlov, V V

    1995-01-01

    This book shows that the phenomenon of integrability is related not only to Hamiltonian systems, but also to a wider variety of systems having invariant measures that often arise in nonholonomic mechanics. Each paper presents unique ideas and original approaches to various mathematical problems related to integrability, stability, and chaos in classical dynamics. Topics include… the inverse Lyapunov theorem on stability of equilibria geometrical aspects of Hamiltonian mechanics from a hydrodynamic perspective current unsolved problems in the dynamical systems approach to classical mechanics

  14. Dynamics of unitarization by classicalization

    Dvali, Gia; Pirtskhalava, David

    2011-01-01

    We study dynamics of the classicalization phenomenon suggested in G. Dvali et al. , according to which a class of non-renormalizable theories self-unitarizes at very high-energies via creation of classical configurations (classicalons). We study this phenomenon in an explicit model of derivatively-self-coupled scalar that serves as a prototype for a Nambu-Goldstone-Stueckelberg field. We prepare the initial state in form of a collapsing wave-packet of a small occupation number but of very high energy, and observe that the classical configuration indeed develops. Our results confirm the previous estimates, showing that because of self-sourcing the wave-packet forms a classicalon configuration with radius that increases with center of mass energy. Thus, classicalization takes place before the waves get any chance of probing short-distances. The self-sourcing by energy is the crucial point, which makes classicalization phenomenon different from the ordinary dispersion of the wave-packets in other interacting theories. Thanks to this, unlike solitons or other non-perturbative objects, the production of classicalons is not only unsuppressed, but in fact dominates the high-energy scattering. In order to make the difference between classicalizing and non-classicalizing theories clear, we use a language in which the scattering cross section in a generic theory can be universally understood as a geometric cross section set by a classical radius down to which waves can propagate freely, before being scattered. We then show, that in non-classicalizing examples this radius shrinks with increasing energy and becomes microscopic, whereas in classicalizing theories expands and becomes macroscopic. We study analogous scattering in a Galileon system and discover that classicalization also takes place there, although somewhat differently. We thus observe, that classicalization is source-sensitive and that Goldstones pass the first test.

  15. Mimicking anti-correlations with classical interference

    Godoy, S; Seifert, B; Wallentowitz, S

    2013-01-01

    It is shown how classical laser light impinging on a beam splitter with internal reflections may mimic anti-correlations of the detected outputs, similar to those observed for anti-bunched light. The experimentally observed anti-correlation may be interpreted as a classical Hong–Ou–Mandel dip. (paper)

  16. Correlation function behavior in quantum systems which are classically chaotic

    Berman, G.P.; Kolovsky, A.R.

    1983-01-01

    The time behavior of a phase correlation function for dynamical quantum systems which are classically chaotic is considered. It is shown that under certain conditions there are three time regions of the quantum correlations behavior; the region of classical stochasticity (exponential decay of quantum correlations); the region of the correlations decay with a power law; the region of the constant level of the quantum correlations. The boundaries of these time regions are presented. The estimation of a remaining level of the quantum correlations is given. (orig.)

  17. Locking classical correlations in quantum States.

    DiVincenzo, David P; Horodecki, Michał; Leung, Debbie W; Smolin, John A; Terhal, Barbara M

    2004-02-13

    We show that there exist bipartite quantum states which contain a large locked classical correlation that is unlocked by a disproportionately small amount of classical communication. In particular, there are (2n+1)-qubit states for which a one-bit message doubles the optimal classical mutual information between measurement results on the subsystems, from n/2 bits to n bits. This phenomenon is impossible classically. However, states exhibiting this behavior need not be entangled. We study the range of states exhibiting this phenomenon and bound its magnitude.

  18. Non-classical Correlations and Quantum Coherence in Mixed Environments

    Hu, Zheng-Da; Wei, Mei-Song; Wang, Jicheng; Zhang, Yixin; He, Qi-Liang

    2018-05-01

    We investigate non-classical correlations (entanglement and quantum discord) and quantum coherence for an open two-qubit system each independently coupled to a bosonic environment and a spin environment, respectively. The modulating effects of spin environment and bosonic environment are respectively explored. A relation among the quantum coherence, quantum discord and classical correlation is found during the sudden transition phenomenon. We also compare the case of mixed environments with that of the same environments, showing that the dynamics is dramatically changed.

  19. Dynamics of quantum-classical differences for chaotic systems

    Ballentine, L.E.

    2002-01-01

    The differences between quantum and classical dynamics can be studied through the moments and correlations of the position and momentum variables in corresponding quantum and classical statistical states. In chaotic states the quantum-classical differences grow exponentially with an exponent that exceeds the classical Lyapunov exponent. It is shown analytically that the quantum-classical differences scale as (ℎ/2π) 2 , and that the exponent for the growth of these differences is independent of (ℎ/2π). The quantum-classical difference exponent is studied for two quartic potential models, and the results are compared with previous work on the Henon-Heiles model

  20. Classical and quantum dynamics from classical paths to path integrals

    Dittrich, Walter

    2017-01-01

    Graduate students who wish to become familiar with advanced computational strategies in classical and quantum dynamics will find in this book both the fundamentals of a standard course and a detailed treatment of the time-dependent oscillator, Chern-Simons mechanics, the Maslov anomaly and the Berry phase, to name just a few topics. Well-chosen and detailed examples illustrate perturbation theory, canonical transformations and the action principle, and demonstrate the usage of path integrals. The fifth edition has been revised and enlarged to include chapters on quantum electrodynamics, in particular, Schwinger’s proper time method and the treatment of classical and quantum mechanics with Lie brackets and pseudocanonical transformations. It is shown that operator quantum electrodynamics can be equivalently described with c-numbers, as demonstrated by calculating the propagation function for an electron in a prescribed classical electromagnetic field.

  1. Correlation Functions in Open Quantum-Classical Systems

    Chang-Yu Hsieh

    2013-12-01

    Full Text Available Quantum time correlation functions are often the principal objects of interest in experimental investigations of the dynamics of quantum systems. For instance, transport properties, such as diffusion and reaction rate coefficients, can be obtained by integrating these functions. The evaluation of such correlation functions entails sampling from quantum equilibrium density operators and quantum time evolution of operators. For condensed phase and complex systems, where quantum dynamics is difficult to carry out, approximations must often be made to compute these functions. We present a general scheme for the computation of correlation functions, which preserves the full quantum equilibrium structure of the system and approximates the time evolution with quantum-classical Liouville dynamics. Several aspects of the scheme are discussed, including a practical and general approach to sample the quantum equilibrium density, the properties of the quantum-classical Liouville equation in the context of correlation function computations, simulation schemes for the approximate dynamics and their interpretation and connections to other approximate quantum dynamical methods.

  2. Dynamical chaos: systems of classical mechanics

    Loskutov, A Yu

    2007-01-01

    This article is a methodological manual for those who are interested in chaotic dynamics. An exposition is given on the foundations of the theory of deterministic chaos that originates in classical mechanics systems. Fundamental results obtained in this area are presented, such as elements of the theory of nonlinear resonance and the Kolmogorov-Arnol'd-Moser theory, the Poincare-Birkhoff fixed-point theorem, and the Mel'nikov method. Particular attention is given to the analysis of the phenomena underlying the self-similarity and nature of chaos: splitting of separatrices and homoclinic and heteroclinic tangles. Important properties of chaotic systems - unpredictability, irreversibility, and decay of temporal correlations - are described. Models of classical statistical mechanics with chaotic properties, which have become popular in recent years - billiards with oscillating boundaries - are considered. It is shown that if a billiard has the property of well-developed chaos, then perturbations of its boundaries result in Fermi acceleration. But in nearly-integrable billiard systems, excitations of the boundaries lead to a new phenomenon in the ensemble of particles, separation of particles in accordance their velocities. If the initial velocity of the particles exceeds a certain critical value characteristic of the given billiard geometry, the particles accelerate; otherwise, they decelerate. (methodological notes)

  3. Classical and quantum dynamics from classical paths to path integrals

    Dittrich, Walter

    2016-01-01

    Graduate students who want to become familiar with advanced computational strategies in classical and quantum dynamics will find here both the fundamentals of a standard course and a detailed treatment of the time-dependent oscillator, Chern-Simons mechanics, the Maslov anomaly and the Berry phase, to name a few. Well-chosen and detailed examples illustrate the perturbation theory, canonical transformations, the action principle and demonstrate the usage of path integrals. This new edition has been revised and enlarged with chapters on quantum electrodynamics, high energy physics, Green’s functions and strong interaction.

  4. Functional integral approach to classical statistical dynamics

    Jensen, R.V.

    1980-04-01

    A functional integral method is developed for the statistical solution of nonlinear stochastic differential equations which arise in classical dynamics. The functional integral approach provides a very natural and elegant derivation of the statistical dynamical equations that have been derived using the operator formalism of Martin, Siggia, and Rose

  5. Classical correlations, Bell inequalities, and communication complexity

    Wilms, Johannes; Alber, Gernot [Institut fuer Angewandte Physik, Technische Universitaet Darmstadt, D-64289 Darmstadt (Germany); Percival, Ian C. [Department of Physics, Univ. of London (United Kingdom)

    2007-07-01

    A computer program is presented which is capable of exploring generalizations of Bell-type inequalities for arbitrary numbers of classical inputs and outputs. Thereby, polytopes can be described which represent classical local realistic theories, classical theories without signaling, or classical theories with explicit signaling. These latter polytopes may also be of interest for exploring basic problems of communication complexity. As a first application the influence of non-perfect detectors is discussed in simple Bell experiments.

  6. Classical-driving-assisted entanglement dynamics control

    Zhang, Ying-Jie, E-mail: yingjiezhang@qfnu.edu.cn [Shandong Provincial Key Laboratory of Laser Polarization and Information Technology, Department of Physics, Qufu Normal University, Qufu 273165 (China); Han, Wei [Shandong Provincial Key Laboratory of Laser Polarization and Information Technology, Department of Physics, Qufu Normal University, Qufu 273165 (China); Xia, Yun-Jie, E-mail: yjxia@qfnu.edu.cn [Shandong Provincial Key Laboratory of Laser Polarization and Information Technology, Department of Physics, Qufu Normal University, Qufu 273165 (China); Fan, Heng, E-mail: hfan@iphy.ac.cn [Beijing National Laboratory of Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing, 100190 (China); Collaborative Innovation Center of Quantum Matter, Beijing, 100190 (China)

    2017-04-15

    We propose a scheme of controlling entanglement dynamics of a quantum system by applying the external classical driving field for two atoms separately located in a single-mode photon cavity. It is shown that, with a judicious choice of the classical-driving strength and the atom–photon detuning, the effective atom–photon interaction Hamiltonian can be switched from Jaynes–Cummings model to anti-Jaynes–Cummings model. By tuning the controllable atom–photon interaction induced by the classical field, we illustrate that the evolution trajectory of the Bell-like entanglement states can be manipulated from entanglement-sudden-death to no-entanglement-sudden-death, from no-entanglement-invariant to entanglement-invariant. Furthermore, the robustness of the initial Bell-like entanglement can be improved by the classical driving field in the leaky cavities. This classical-driving-assisted architecture can be easily extensible to multi-atom quantum system for scalability.

  7. Classical dynamics of particles and systems

    Marion, Jerry B

    1965-01-01

    Classical Dynamics of Particles and Systems presents a modern and reasonably complete account of the classical mechanics of particles, systems of particles, and rigid bodies for physics students at the advanced undergraduate level. The book aims to present a modern treatment of classical mechanical systems in such a way that the transition to the quantum theory of physics can be made with the least possible difficulty; to acquaint the student with new mathematical techniques and provide sufficient practice in solving problems; and to impart to the student some degree of sophistication in handl

  8. Role of complementary correlations in the evolution of classical and quantum correlations under Markovian decoherence

    Deb, Prasenjit; Banik, Manik

    2015-01-01

    Quantum correlation lies at the very heart of almost all of the non-classical phenomena exhibited by quantum systems composed of two or more subsystems. In recent times it has been pointed out that there is a kind of quantum correlation, namely discord, which is more general than entanglement. Some authors have investigated the phenomenon that for certain initial states the quantum correlations as well as the classical correlations exhibit sudden change under simple Markovian noise. We show that this dynamical behavior of the correlations of both types can be explained using the idea of complementary correlations. We also show that though a certain class of mixed entangled states can resist the monotonic decay of quantum correlations, this is not true for all mixed states. Moreover, pure entangled states of two qubits will never exhibit such sudden change. (paper)

  9. Quantum-Classical Correspondence: Dynamical Quantization and the Classical Limit

    Turner, L

    2004-01-01

    In only 150 pages, not counting appendices, references, or the index, this book is one author's perspective of the massive theoretical and philosophical hurdles in the no-man's-land separating the classical and quantum domains of physics. It ends with him emphasizing his own theoretical contribution to this area. In his own words, he has attempted to answer: 1. How can we obtain the quantum dynamics of open systems initially described by the equations of motion of classical physics (quantization process) 2. How can we retrieve classical dynamics from the quantum mechanical equations of motion by means of a classical limiting process (dequantization process). However, this monograph seems overly ambitious. Although the publisher's description refers to this book as an accessible entre, we find that this author scrambles too hastily over the peaks of information that are contained in his large collection of 272 references. Introductory motivating discussions are lacking. Profound ideas are glossed over superficially and shoddily. Equations morph. But no new convincing understanding of the physical world results. The author takes the viewpoint that physical systems are always in interaction with their environment and are thus not isolated and, therefore, not Hamiltonian. This impels him to produce a method of quantization of these stochastic systems without the need of a Hamiltonian. He also has interest in obtaining the classical limit of the quantized results. However, this reviewer does not understand why one needs to consider open systems to understand quantum-classical correspondence. The author demonstrates his method using various examples of the Smoluchowski form of the Fokker--Planck equation. He then renders these equations in a Wigner representation, uses what he terms an infinitesimality condition, and associates with a constant having the dimensions of an action. He thereby claims to develop master equations, such as the Caldeira-Leggett equation, without

  10. Geometry from dynamics, classical and quantum

    Cariñena, José F; Marmo, Giuseppe; Morandi, Giuseppe

    2015-01-01

    This book describes, by using elementary techniques, how some geometrical structures widely used today in many areas of physics, like symplectic, Poisson, Lagrangian, Hermitian, etc., emerge from dynamics. It is assumed that what can be accessed in actual experiences when studying a given system is just its dynamical behavior that is described by using a family of variables ("observables" of the system).   The book departs from the principle that ''dynamics is first'', and then tries to answer in what sense the sole dynamics determines the geometrical structures that have proved so useful to describe the dynamics in so many important instances. In this vein it is shown that most of the geometrical structures that are used in the standard presentations of classical dynamics (Jacobi, Poisson, symplectic, Hamiltonian, Lagrangian) are determined, though in general not uniquely, by the dynamics alone. The same program is accomplished for the geometrical structures relevant to describe quantum dynamics.  Finall...

  11. Ensemble simulations with discrete classical dynamics

    Toxværd, Søren

    2013-01-01

    For discrete classical Molecular dynamics (MD) obtained by the "Verlet" algorithm (VA) with the time increment $h$ there exist a shadow Hamiltonian $\\tilde{H}$ with energy $\\tilde{E}(h)$, for which the discrete particle positions lie on the analytic trajectories for $\\tilde{H}$. $\\tilde......{E}(h)$ is employed to determine the relation with the corresponding energy, $E$ for the analytic dynamics with $h=0$ and the zero-order estimate $E_0(h)$ of the energy for discrete dynamics, appearing in the literature for MD with VA. We derive a corresponding time reversible VA algorithm for canonical dynamics...

  12. Nanotribology investigations with classical molecular dynamics

    Solhjoo, Soheil

    2017-01-01

    This thesis presents a number of nanotribological problems investigated by means of classical molecular dynamics (MD) simulations, within the context of the applicability of continuum mechanics contact theories at the atomic scale. Along these lines, three different themes can be recognized herein:

  13. Magnetic correlations in a classic Mott system

    Bao, W.; Broholm, C.; Aeppli, G.; Carter, S.A.; Dai, D.; Frost, C.D.

    1997-07-01

    The metal-insulator transition in V 2 O 3 causes a fundamental change in its magnetism. While the antiferromagnetic insulator (AFI) is a Heisenberg localized spin system, the antiferromagnetism in the strongly correlated metal is determined by a Fermi surface instability. Paramagnetic fluctuations in the metal and insulator represent similar spatial spin correlations, but are unrelated to the long range order in the AFI. The phase transition to the AFI induces an abrupt switching of magnetic correlations to a different magnetic wave vector. The AFI transition, therefore, is not a conventional spin order-disorder transition. Instead it is accounted for by an ordering in the occupation of the two degenerate d-orbitals at the Fermi level

  14. Unitary 4-point correlators from classical geometries

    Bombini, Alessandro; Galliani, Andrea; Giusto, Stefano [Universita di Padova, Dipartimento di Fisica ed Astronomia ' ' Galileo Galilei' ' , Padua (Italy); I.N.F.N. Sezione di Padova, Padua (Italy); Moscato, Emanuele; Russo, Rodolfo [Queen Mary University of London, Centre for Research in String Theory, School of Physics and Astronomy, London (United Kingdom)

    2018-01-15

    We compute correlators of two heavy and two light operators in the strong coupling and large c limit of the D1D5 CFT which is dual to weakly coupled AdS{sub 3} gravity. The light operators have dimension two and are scalar descendants of the chiral primaries considered in arXiv:1705.09250, while the heavy operators belong to an ensemble of Ramond-Ramond ground states. We derive a general expression for these correlators when the heavy states in the ensemble are close to the maximally spinning ground state. For a particular family of heavy states we also provide a result valid for any value of the spin. In all cases we find that the correlators depend non-trivially on the CFT moduli and are not determined by the symmetries of the theory; however, they have the properties expected for correlators among pure states in a unitary theory, in particular they do not decay at large Lorentzian times. (orig.)

  15. QUANTUM AND CLASSICAL CORRELATIONS IN GAUSSIAN OPEN QUANTUM SYSTEMS

    Aurelian ISAR

    2015-01-01

    Full Text Available In the framework of the theory of open systems based on completely positive quantum dynamical semigroups, we give a description of the continuous-variable quantum correlations (quantum entanglement and quantum discord for a system consisting of two noninteracting bosonic modes embedded in a thermal environment. We solve the Kossakowski-Lindblad master equation for the time evolution of the considered system and describe the entanglement and discord in terms of the covariance matrix for Gaussian input states. For all values of the temperature of the thermal reservoir, an initial separable Gaussian state remains separable for all times. We study the time evolution of logarithmic negativity, which characterizes the degree of entanglement, and show that in the case of an entangled initial squeezed thermal state, entanglement suppression takes place for all temperatures of the environment, including zero temperature. We analyze the time evolution of the Gaussian quantum discord, which is a measure of all quantum correlations in the bipartite state, including entanglement, and show that it decays asymptotically in time under the effect of the thermal bath. This is in contrast with the sudden death of entanglement. Before the suppression of the entanglement, the qualitative evolution of quantum discord is very similar to that of the entanglement. We describe also the time evolution of the degree of classical correlations and of quantum mutual information, which measures the total correlations of the quantum system.

  16. Constructing quantum dynamics from mixed quantum-classical descriptions

    Barsegov, V.; Rossky, P.J.

    2004-01-01

    The influence of quantum bath effects on the dynamics of a quantum two-level system linearly coupled to a harmonic bath is studied when the coupling is both diagonal and off-diagonal. It is shown that the pure dephasing kernel and the non-adiabatic quantum transition rate between Born-Oppenheimer states of the subsystem can be decomposed into a contribution from thermally excited bath modes plus a zero point energy contribution. This quantum rate can be modewise factorized exactly into a product of a mixed quantum subsystem-classical bath transition rate and a quantum correction factor. This factor determines dynamics of quantum bath correlations. Quantum bath corrections to both the transition rate and the pure dephasing kernel are shown to be readily evaluated via a mixed quantum-classical simulation. Hence, quantum dynamics can be recovered from a mixed quantum-classical counterpart by incorporating the missing quantum bath corrections. Within a mixed quantum-classical framework, a simple approach for evaluating quantum bath corrections in calculation of the non-adiabatic transition rate is presented

  17. Probing the non-classicality of temporal correlations

    Martin Ringbauer

    2017-11-01

    Full Text Available Correlations between spacelike separated measurements on entangled quantum systems are stronger than any classical correlations and are at the heart of numerous quantum technologies. In practice, however, spacelike separation is often not guaranteed and we typically face situations where measurements have an underlying time order. Here we aim to provide a fair comparison of classical and quantum models of temporal correlations on a single particle, as well as timelike-separated correlations on multiple particles. We use a causal modeling approach to show, in theory and experiment, that quantum correlations outperform their classical counterpart when allowed equal, but limited communication resources. This provides a clearer picture of the role of quantum correlations in timelike separated scenarios, which play an important role in foundational and practical aspects of quantum information processing.

  18. Classical Physics and the Bounds of Quantum Correlations.

    Frustaglia, Diego; Baltanás, José P; Velázquez-Ahumada, María C; Fernández-Prieto, Armando; Lujambio, Aintzane; Losada, Vicente; Freire, Manuel J; Cabello, Adán

    2016-06-24

    A unifying principle explaining the numerical bounds of quantum correlations remains elusive, despite the efforts devoted to identifying it. Here, we show that these bounds are indeed not exclusive to quantum theory: for any abstract correlation scenario with compatible measurements, models based on classical waves produce probability distributions indistinguishable from those of quantum theory and, therefore, share the same bounds. We demonstrate this finding by implementing classical microwaves that propagate along meter-size transmission-line circuits and reproduce the probabilities of three emblematic quantum experiments. Our results show that the "quantum" bounds would also occur in a classical universe without quanta. The implications of this observation are discussed.

  19. Quantum Zeno and anti-Zeno effects on quantum and classical correlations

    Francica, F.; Plastina, F.; Maniscalco, S.

    2010-01-01

    In this paper we study the possibility of modifying the dynamics of both quantum correlations, such as entanglement and discord, and classical correlations of an open bipartite system by means of the quantum Zeno effect. We consider two qubits coupled to a common boson reservoir at zero temperature. This model describes, for example, two atoms interacting with a quantized mode of a lossy cavity. We show that when the frequencies of the two atoms are symmetrically detuned from that of the cavity mode, oscillations between the Zeno and anti-Zeno regimes occur. We also calculate analytically the time evolution of both classical correlations and quantum discord, and we compare the Zeno dynamics of entanglement with the Zeno dynamics of classical correlations and discord.

  20. Minimum disturbance rewards with maximum possible classical correlations

    Pande, Varad R., E-mail: varad_pande@yahoo.in [Department of Physics, Indian Institute of Science Education and Research Pune, 411008 (India); Shaji, Anil [School of Physics, Indian Institute of Science Education and Research Thiruvananthapuram, 695016 (India)

    2017-07-12

    Weak measurements done on a subsystem of a bipartite system having both classical and nonClassical correlations between its components can potentially reveal information about the other subsystem with minimal disturbance to the overall state. We use weak quantum discord and the fidelity between the initial bipartite state and the state after measurement to construct a cost function that accounts for both the amount of information revealed about the other system as well as the disturbance to the overall state. We investigate the behaviour of the cost function for families of two qubit states and show that there is an optimal choice that can be made for the strength of the weak measurement. - Highlights: • Weak measurements done on one part of a bipartite system with controlled strength. • Weak quantum discord & fidelity used to quantify all correlations and disturbance. • Cost function to probe the tradeoff between extracted correlations and disturbance. • Optimal measurement strength for maximum extraction of classical correlations.

  1. Classical molecular dynamics simulation of nuclear fuels

    Devanathan, R.; Krack, M.; Bertolus, M.

    2015-01-01

    Molecular dynamics simulation using forces calculated from empirical potentials, commonly called classical molecular dynamics, is well suited to study primary damage production by irradiation, defect interactions with fission gas atoms, gas bubble nucleation, grain boundary effects on defect and gas bubble evolution in nuclear fuel, and the resulting changes in thermomechanical properties. This enables one to obtain insights into fundamental mechanisms governing the behaviour of nuclear fuel, as well as parameters that can be used as inputs for mesoscale models. The interaction potentials used for the force calculations are generated by fitting properties of interest to experimental data and electronic structure calculations (see Chapter 12). We present here the different types of potentials currently available for UO 2 and illustrations of applications to the description of the behaviour of this material under irradiation. The results obtained from the present generation of potentials for UO 2 are qualitatively similar, but quantitatively different. There is a need to refine these existing potentials to provide a better representation of the performance of polycrystalline fuel under a variety of operating conditions, develop models that are equipped to handle deviations from stoichiometry, and validate the models and assumptions used. (authors)

  2. Indeterminism in Classical Dynamics of Particle Motion

    Eyink, Gregory; Vishniac, Ethan; Lalescu, Cristian; Aluie, Hussein; Kanov, Kalin; Burns, Randal; Meneveau, Charles; Szalay, Alex

    2013-03-01

    We show that ``God plays dice'' not only in quantum mechanics but also in the classical dynamics of particles advected by turbulent fluids. With a fixed deterministic flow velocity and an exactly known initial position, the particle motion is nevertheless completely unpredictable! In analogy with spontaneous magnetization in ferromagnets which persists as external field is taken to zero, the particle trajectories in turbulent flow remain random as external noise vanishes. The necessary ingredient is a rough advecting field with a power-law energy spectrum extending to smaller scales as noise is taken to zero. The physical mechanism of ``spontaneous stochasticity'' is the explosive dispersion of particle pairs proposed by L. F. Richardson in 1926, so the phenomenon should be observable in laboratory and natural turbulent flows. We present here the first empirical corroboration of these effects in high Reynolds-number numerical simulations of hydrodynamic and magnetohydrodynamic fluid turbulence. Since power-law spectra are seen in many other systems in condensed matter, geophysics and astrophysics, the phenomenon should occur rather widely. Fast reconnection in solar flares and other astrophysical systems can be explained by spontaneous stochasticity of magnetic field-line motion

  3. Classical and semiclassical aspects of chemical dynamics

    Gray, S.K.

    1982-08-01

    Tunneling in the unimolecular reactions H 2 C 2 → HC 2 H, HNC → HCN, and H 2 CO → H 2 + CO is studied with a classical Hamiltonian that allows the reaction coordinate and transverse vibrational modes to be considered directly. A combination of classical perturbation theory and the semiclassical WKB method allows tunneling probabilities to be obtained, and a statistical theory (RRKM) is used to construct rate constants for these reactions in the tunneling regime. In this fashion, it is found that tunneling may be important, particularly for low excitation energies. Nonadiabatic charge transfer in the reaction Na + I → Na + + I - is treated with classical trajectories based on a classical Hamiltonian that is the analogue of a quantum matrix representation. The charge transfer cross section obtained is found to agree reasonably well with the exact quantum results. An approximate semiclassical formula, valid at high energies, is also obtained. The interaction of radiation and matter is treated from a classical viewpoint. The excitation of an HF molecule in a strong laser is described with classical trajectories. Quantum mechanical results are also obtained and compared to the classical results. Although the detailed structure of the pulse time averaged energy absorption cannot be reproduced classically, classical mechanics does predict the correct magnitude of energy absorption, as well as certain other qualitative features. The classical behavior of a nonrotating diatomic molecule in a strong laser field is considered further, by generating a period advance map that allows the solution over many periods of oscillation of the laser to be obtained with relative ease. Classical states are found to form beautiful spirals in phase space as time progresses. A simple pendulum model is found to describe the major qualitative features

  4. Positive-operator-valued measure optimization of classical correlations

    Hamieh, S; Kobes, R; Zaraket, H

    We study the problem of optimization over positive-operator-valued measures to extract classical correlation in a bipartite quantum system. The proposed method is applied to binary states only. Moreover, to illustrate this method, an explicit example is studied in detail.

  5. The nonlinear dynamics of the classical few body problem

    Tabor, M.

    1981-01-01

    The complicated behavior that small dynamical systems can display is reviewed and its relevance to such diverse fields as celestial mechanics, semi-classical mechanics and fluid dynamics is discussed. (orig.)

  6. Quantum dynamics in open quantum-classical systems.

    Kapral, Raymond

    2015-02-25

    Often quantum systems are not isolated and interactions with their environments must be taken into account. In such open quantum systems these environmental interactions can lead to decoherence and dissipation, which have a marked influence on the properties of the quantum system. In many instances the environment is well-approximated by classical mechanics, so that one is led to consider the dynamics of open quantum-classical systems. Since a full quantum dynamical description of large many-body systems is not currently feasible, mixed quantum-classical methods can provide accurate and computationally tractable ways to follow the dynamics of both the system and its environment. This review focuses on quantum-classical Liouville dynamics, one of several quantum-classical descriptions, and discusses the problems that arise when one attempts to combine quantum and classical mechanics, coherence and decoherence in quantum-classical systems, nonadiabatic dynamics, surface-hopping and mean-field theories and their relation to quantum-classical Liouville dynamics, as well as methods for simulating the dynamics.

  7. Quantum dynamics of classical stochastic systems

    Casati, G

    1983-01-01

    It is shown that one hand Quantum Mechanics introduces limitations to the manifestations of chaotic motion resulting, for the case of the periodically kicked rotator, in the limitation of energy growth; also, as it is confirmed by numerical experiments, phenomena like the exponential instability of orbits, inherent to strongly chaotic systems, are absent here and therefore Quantum Mechanics appear to be more stable and predictable than Classical Mechanics. On the other hand, we have seen that nonrecurrent behavior may arise in Quantum Systems and it is connected to the presence of singular continuous spectrum. We conjecture that the classical chaotic behavior is reflected, at least partially, in the nature of the spectrum and the singular-continuity of the latter may possess a self-similar structure typical of classical chaos.

  8. Classical dynamics and its quantum analogues

    Park, D.

    1979-01-01

    In this book the author establishes mathematical connections between classical and quantum mechanics, between ray optics and wave optics. The approach is to consider classical mechanics as a limiting case of quantum mechanics, and ray optics as a limiting case of wave optics. The conceptual background is discussed where necessary, so the reader should be already fairly familiar with it. The main goal of this approach is the revelation that classical and quantum theory are not so different conceptually as one thinks at first exposure. The first chapters recall the basic facts about light waves and light rays and demonstrate the construction of Newtonian orbits from Schroedinger waves. In the following the Lagrangian and Hamiltonian formulation of few-body system is developed showing as often as possible the relations to the corresponding quantum systems. To illustrate the theory planetary motion using perturbation theory is treated in some detail and several calculations in general relativity such as the deflection and retardation of light by the sun and the precession of planetary perikelia are included. The final parts deal with the motions of systems of many particles. The quantum mechanics of rigid bodies is presented in analogy with the classical theory and contrasts are noted. There is also a discussion of the roles of spinors in the two theories. The book is intended as a text in classical mechanics for readers which have already some knowledge in classical and quantum mechanics. It may help to deepen their understanding of the relation between the old and new theory and show something of the ways in which new discoveries are made. (orig.) 891 HJ/orig. 892 BRE

  9. Correlation Functions in Open Quantum-Classical Systems

    Hsieh, Chang-Yu; Kapral, Raymond

    2013-01-01

    Quantum time correlation functions are often the principal objects of interest in experimental investigations of the dynamics of quantum systems. For instance, transport properties, such as diffusion and reaction rate coefficients, can be obtained by integrating these functions. The evaluation of such correlation functions entails sampling from quantum equilibrium density operators and quantum time evolution of operators. For condensed phase and complex systems, where quantum dynamics is diff...

  10. A study of highly correlated classical and quantum fluids

    Clements, B.E.

    1988-01-01

    We have determined, by molecular dynamics simulation, the l = 0, 2, 4, and 6 Legendre coefficients of the static pair-pair correlation function Q(r,r'), the dynamic pair-pair correlation function Q(r,r';t) and the dynamic four point correlation function S 4 (k, -k,q, -q;t). The interaction potential was taken to be Lennard-Jones. The simulation was carried out at two different values of density and temperature; one coinciding with that of liquid argon near its triple point and the other coinciding with high density argon at room temperature. We argue that an important contribution to the pair-pair correlation function comes from the thee-body correlations. We find that the Legendre coefficients of Q(r,r') provide strong evidence that, upon freezing, the resulting crystalline structure will be a close-packed structure. A study of dynamical fluctuations characterized by Legendre coefficients of the dynamic pair-pair correlation function support this assertion. Finally, we provide a discussion on a decoupling scheme, used in the literature, to approximate the static and dynamic four point correlation function. A variational calculation with the Penrose-Reatto-Chester-Jastrow density matrix is used to study the finite temperature properties of Bose quantum fluids. This analysis provides a systematic method for adding correction terms to the density matrix approach of Campbell, Ristig, Kurten and Senger. We find that the excitation spectrum for the elementary excitations has the proper temperature dependence in contrast to earlier calculations

  11. Planar dynamical systems selected classical problems

    Liu, Yirong; Huang, Wentao

    2014-01-01

    This book presents in an elementary way the recent significant developments in the qualitative theory of planar dynamical systems. The subjects are covered as follows: the studies of center and isochronous center problems, multiple Hopf bifurcations and local and global bifurcations of the equivariant planar vector fields which concern with Hilbert's 16th problem. This book is intended for graduate students, post-doctors and researchers in the area of theories and applications of dynamical systems. For all engineers who are interested the theory of dynamical systems, it is also a reasona

  12. Classical particle dynamics in the quantum space

    Dineykhan, M.; Namsrai, Kh.

    1985-01-01

    It is suggested that if space-time is quantized at small distances then even at the classical level the particle motion in whole space is complicated and described by a nonlinear equation. In the quantum space the Lagrangian function or energy of the particle consists of two parts: usual kinetic and rotation term determined by the square of the inner angular momentum-torsion torque origin of which is caused by quantum nature of space. Rotation energy and rotation motion of the particle disappear in the limit l→0, l is the value of the fundamental length. In the free particle case, in addition to the rectilinear motion the particle undergoes rotation given by the inner angular momentum. Different possible types of the particle motion are discussed. Thus, the scheme may shed light on the essence of the appearance of rotation or twisting, stochastic and turbulent types of motion in classical physics and, perhaps, on the notion of spin in quantum physics within the framework of quantum character of space-time at small distances

  13. Conjugate dynamical systems: classical analogue of the quantum energy translation

    Torres-Vega, Gabino

    2012-01-01

    An aspect of quantum mechanics that has not been fully understood is the energy shift generated by the time operator. In this study, we introduce the use of the eigensurfaces of dynamical variables and commutators in classical mechanics to study the classical analogue of the quantum translation of energy. We determine that there is a conjugate dynamical system that is conjugate to Hamilton's equations of motion, and then we generate the analogue of the time operator and use it in the translation of points along the energy direction, i.e. the classical analogue of the Pauli theorem. The theory is illustrated with a nonlinear oscillator model. (paper)

  14. Fundamental laws of relativistic classical dynamics revisited

    Blaquiere, Augustin

    1977-01-01

    By stating that a linear differential form, whose coefficients are the components of the momentum and the energy of a particle, has an antiderivative, the basic equations of the dynamics of points are obtained, in the relativistic case. From the point of view of optimization theory, a connection between our condition and the Bellman-Isaacs equation of dynamic programming is discussed, with a view to extending the theory to relativistic wave mechanics [fr

  15. Quantum versus classical statistical dynamics of an ultracold Bose gas

    Berges, Juergen; Gasenzer, Thomas

    2007-01-01

    We investigate the conditions under which quantum fluctuations are relevant for the quantitative interpretation of experiments with ultracold Bose gases. This requires to go beyond the description in terms of the Gross-Pitaevskii and Hartree-Fock-Bogoliubov mean-field theories, which can be obtained as classical (statistical) field-theory approximations of the quantum many-body problem. We employ functional-integral techniques based on the two-particle irreducible (2PI) effective action. The role of quantum fluctuations is studied within the nonperturbative 2PI 1/N expansion to next-to-leading order. At this accuracy level memory integrals enter the dynamic equations, which differ for quantum and classical statistical descriptions. This can be used to obtain a classicality condition for the many-body dynamics. We exemplify this condition by studying the nonequilibrium evolution of a one-dimensional Bose gas of sodium atoms, and discuss some distinctive properties of quantum versus classical statistical dynamics

  16. Relativistic and separable classical hamiltonian particle dynamics

    Sazdjian, H.

    1981-01-01

    We show within the Hamiltonian formalism the existence of classical relativistic mechanics of N scalar particles interacting at a distance which satisfies the requirements of Poincare invariance, separability, world-line invariance and Einstein causality. The line of approach which is adopted here uses the methods of the theory of systems with constraints applied to manifestly covariant systems of particles. The study is limited to the case of scalar interactions remaining weak in the whole phase space and vanishing at large space-like separation distances of the particles. Poincare invariance requires the inclusion of many-body, up to N-body, potentials. Separability requires the use of individual or two-body variables and the construction of the total interaction from basic two-body interactions. Position variables of the particles are constructed in terms of the canonical variables of the theory according to the world-line invariance condition and the subsidiary conditions of the non-relativistic limit and separability. Positivity constraints on the interaction masses squared of the particles ensure that the velocities of the latter remain always smaller than the velocity of light

  17. Energy conservation in molecular dynamics simulations of classical systems

    Toxværd, Søren; Heilmann, Ole; Dyre, J. C.

    2012-01-01

    Classical Newtonian dynamics is analytic and the energy of an isolated system is conserved. The energy of such a system, obtained by the discrete “Verlet” algorithm commonly used in molecular dynamics simulations, fluctuates but is conserved in the mean. This is explained by the existence...

  18. Modeling of classical swirl injector dynamics

    Ismailov, Maksud M.

    The knowledge of the dynamics of a swirl injector is crucial in designing a stable liquid rocket engine. Since the swirl injector is a complex fluid flow device in itself, not much work has been conducted to describe its dynamics either analytically or by using computational fluid dynamics techniques. Even the experimental observation is limited up to date. Thus far, there exists an analytical linear theory by Bazarov [1], which is based on long-wave disturbances traveling on the free surface of the injector core. This theory does not account for variation of the nozzle reflection coefficient as a function of disturbance frequency, and yields a response function which is strongly dependent on the so called artificial viscosity factor. This causes an uncertainty in designing an injector for the given operational combustion instability frequencies in the rocket engine. In this work, the author has studied alternative techniques to describe the swirl injector response, both analytically and computationally. In the analytical part, by using the linear small perturbation analysis, the entire phenomenon of unsteady flow in swirl injectors is dissected into fundamental components, which are the phenomena of disturbance wave refraction and reflection, and vortex chamber resonance. This reveals the nature of flow instability and the driving factors leading to maximum injector response. In the computational part, by employing the nonlinear boundary element method (BEM), the author sets the boundary conditions such that they closely simulate those in the analytical part. The simulation results then show distinct peak responses at frequencies that are coincident with those resonant frequencies predicted in the analytical part. Moreover, a cold flow test of the injector related to this study also shows a clear growth of instability with its maximum amplitude at the first fundamental frequency predicted both by analytical methods and BEM. It shall be noted however that Bazarov

  19. Classically dynamical behaviour of single particle in heavy nuclei

    Gu Jianzhong; Zhuo Yizhong; Wu Xizhen

    1998-01-01

    A detailed analysis of the classically dynamical behaviour of a nucleon in heavy nuclei in terms of the TCSM (two-center shell model) is presented. Poincare section is a convenient and reliable criterion to judge the regularity (or chaoticity) of a classical system. The numerical calculations in this work are carried out for a nucleon in 238 U. The Poincare section map and the Poincare surface of section for different conditions are presented

  20. Quantum dynamics and breakdown of classical realism in nonlinear oscillators

    Gat, Omri

    2007-01-01

    The leading nonclassical term in the quantum dynamics of nonlinear oscillators is calculated in the Moyal quasi-trajectory representation. The irreducibility of the quantum dynamics to phase-space trajectories is quantified by the discrepancy of the canonical quasi-flow and the quasi-flow of a general observable. This discrepancy is shown to imply the breakdown of classical realism that can give rise to a dynamical violation of Bell's inequalities. (fast track communication)

  1. Dynamics of classical and quantum fields an introduction

    Setlur, Girish S

    2014-01-01

    Dynamics of Classical and Quantum Fields: An Introduction focuses on dynamical fields in non-relativistic physics. Written by a physicist for physicists, the book is designed to help readers develop analytical skills related to classical and quantum fields at the non-relativistic level, and think about the concepts and theory through numerous problems. In-depth yet accessible, the book presents new and conventional topics in a self-contained manner that beginners would find useful. A partial list of topics covered includes: Geometrical meaning of Legendre transformation in classical mechanics Dynamical symmetries in the context of Noether's theorem The derivation of the stress energy tensor of the electromagnetic field, the expression for strain energy in elastic bodies, and the Navier Stokes equation Concepts of right and left movers in case of a Fermi gas explained Functional integration is interpreted as a limit of a sequence of ordinary integrations Path integrals for one and two quantum particles and for...

  2. Origin of constraints in relativistic classical Hamiltonian dynamics

    Mallik, S.; Hugentobler, E.

    1979-01-01

    We investigate the null-plane or the front form of relativistic classical Hamiltonian dynamics as proposed by Dirac and developed by Leutwyler and Stern. For systems of two spinless particles we show that the algebra of Poincare generators is equivalent to describing dynamics in terms of two covariant constraint equations, the Poisson bracket of the two constraints being weakly zero. The latter condition is solved for certain simple forms of constraints

  3. Isomorph invariance of the structure and dynamics of classical crystals

    Albrechtsen, Dan; Olsen, Andreas Elmerdahl; Pedersen, Ulf Rørbæk

    2014-01-01

    This paper shows by computer simulations that some crystalline systems have curves in their thermodynamic phase diagrams, so-called isomorphs, along which structure and dynamics in reduced units are invariant to a good approximation. The crystals are studied in a classical-mechanical framework...

  4. Low temperature spin wave dynamics in classical Heisenberg chains

    Heller, P.; Blume, M.

    1977-11-01

    A detailed and quantitative study of the low-temperature spin-wave dynamics was made for the classical Heisenberg-coupled chain using computer simulation. Results for the spin-wave damping rates and the renormalization of the spin-wave frequencies are presented and compared with existing predictions

  5. Classical limit of diagonal form factors and HHL correlators

    Bajnok, Zoltan [MTA Lendület Holographic QFT Group, Wigner Research Centre,H-1525 Budapest 114, P.O.B. 49 (Hungary); Janik, Romuald A. [Institute of Physics, Jagiellonian University,ul. Łojasiewicza 11, 30-348 Kraków (Poland)

    2017-01-16

    We propose an expression for the classical limit of diagonal form factors in which we integrate the corresponding observable over the moduli space of classical solutions. In infinite volume the integral has to be regularized by proper subtractions and we present the one, which corresponds to the classical limit of the connected diagonal form factors. In finite volume the integral is finite and can be expressed in terms of the classical infinite volume diagonal form factors and subvolumes of the moduli space. We analyze carefully the periodicity properties of the finite volume moduli space and found a classical analogue of the Bethe-Yang equations. By applying the results to the heavy-heavy-light three point functions we can express their strong coupling limit in terms of the classical limit of the sine-Gordon diagonal form factors.

  6. Quantum versus classical dynamics in the optical centrifuge

    Armon, Tsafrir; Friedland, Lazar

    2017-09-01

    The interplay between classical and quantum-mechanical evolution in the optical centrifuge (OC) is discussed. The analysis is based on the quantum-mechanical formalism starting from either the ground state or a thermal ensemble. Two resonant mechanisms are identified, i.e., the classical autoresonance and the quantum-mechanical ladder climbing, yielding different dynamics and rotational excitation efficiencies. The rotating-wave approximation is used to analyze the two resonant regimes in the associated dimensionless two-parameter space and calculate the OC excitation efficiency. The results show good agreement between numerical simulations and theory and are relevant to existing experimental setups.

  7. Classical dynamics of triatomic system: energized harmonic molecules

    Parr, C.A.; Kuppermann, A.; Porter, R.N.

    1976-01-01

    The dynamical assumptions underlying the Slater and RRK classical-mechanical theories of unimolecular reaction rates are investigated. The predictions of these theories for several nonlinear, triatomic, harmonically-bonded molecular models are compared with the results obtained from the integration of the classical equations of motion. The accuracy of the small-vibration and weak-coupling assumptions are found to break down at energies above about one quarter of a bond dissociation energy. Nonetheless, the small-vibration approximation predicts reaction frequencies in good agreement with the exact results for the models. The effects of rotation on intramolecular energy exchange are examined and found to be significant

  8. Classical mechanics systems of particles and Hamiltonian dynamics

    Greiner, Walter

    2010-01-01

    This textbook Classical Mechanics provides a complete survey on all aspects of classical mechanics in theoretical physics. An enormous number of worked examples and problems show students how to apply the abstract principles to realistic problems. The textbook covers Newtonian mechanics in rotating coordinate systems, mechanics of systems of point particles, vibrating systems and mechanics of rigid bodies. It thoroughly introduces and explains the Lagrange and Hamilton equations and the Hamilton-Jacobi theory. A large section on nonlinear dynamics and chaotic behavior of systems takes Classical Mechanics to newest development in physics. The new edition is completely revised and updated. New exercises and new sections in canonical transformation and Hamiltonian theory have been added.

  9. Stability of molecular dynamics simulations of classical systems

    Toxværd, Søren

    2012-01-01

    The existence of a shadow Hamiltonian for discrete classical dynamics, obtained by an asymptotic expansion for a discrete symplectic algorithm, is employed to determine the limit of stability for molecular dynamics (MD) simulations with respect to the time-increment h of the discrete dynamics....... The investigation is based on the stability of the shadow energy, obtained by including the first term in the asymptotic expansion, and on the exact solution of discrete dynamics for a single harmonic mode. The exact solution of discrete dynamics for a harmonic potential with frequency ω gives a criterion...... for the limit of stability h ⩽ 2/ω. Simulations of the Lennard-Jones system and the viscous Kob-Andersen system show that one can use the limit of stability of the shadow energy or the stability criterion for a harmonic mode on the spectrum of instantaneous frequencies to determine the limit of stability of MD...

  10. Classical molecular dynamics simulation of electronically non-adiabatic processes.

    Miller, William H; Cotton, Stephen J

    2016-12-22

    Both classical and quantum mechanics (as well as hybrids thereof, i.e., semiclassical approaches) find widespread use in simulating dynamical processes in molecular systems. For large chemical systems, however, which involve potential energy surfaces (PES) of general/arbitrary form, it is usually the case that only classical molecular dynamics (MD) approaches are feasible, and their use is thus ubiquitous nowadays, at least for chemical processes involving dynamics on a single PES (i.e., within a single Born-Oppenheimer electronic state). This paper reviews recent developments in an approach which extends standard classical MD methods to the treatment of electronically non-adiabatic processes, i.e., those that involve transitions between different electronic states. The approach treats nuclear and electronic degrees of freedom (DOF) equivalently (i.e., by classical mechanics, thereby retaining the simplicity of standard MD), and provides "quantization" of the electronic states through a symmetrical quasi-classical (SQC) windowing model. The approach is seen to be capable of treating extreme regimes of strong and weak coupling between the electronic states, as well as accurately describing coherence effects in the electronic DOF (including the de-coherence of such effects caused by coupling to the nuclear DOF). A survey of recent applications is presented to illustrate the performance of the approach. Also described is a newly developed variation on the original SQC model (found universally superior to the original) and a general extension of the SQC model to obtain the full electronic density matrix (at no additional cost/complexity).

  11. Mathematica for Theoretical Physics Classical Mechanics and Nonlinear Dynamics

    Baumann, Gerd

    2005-01-01

    Mathematica for Theoretical Physics: Classical Mechanics and Nonlinear Dynamics This second edition of Baumann's Mathematica® in Theoretical Physics shows readers how to solve physical problems and deal with their underlying theoretical concepts while using Mathematica® to derive numeric and symbolic solutions. Each example and calculation can be evaluated by the reader, and the reader can change the example calculations and adopt the given code to related or similar problems. The second edition has been completely revised and expanded into two volumes: The first volume covers classical mechanics and nonlinear dynamics. Both topics are the basis of a regular mechanics course. The second volume covers electrodynamics, quantum mechanics, relativity, and fractals and fractional calculus. New examples have been added and the representation has been reworked to provide a more interactive problem-solving presentation. This book can be used as a textbook or as a reference work, by students and researchers alike. A...

  12. Quantum locking of classical correlations and quantum discord of classical-quantum states

    BOIXO, S.; AOLITA, L.; CAVALCANTI, D.; MODI, K.; WINTER, A.

    2011-01-01

    A locking protocol between two parties is as follows: Alice gives an encrypted classical message to Bob which she does not want Bob to be able to read until she gives him the key. If Alice is using classical resources, and she wants to approach unconditional security, then the key and the message must have comparable sizes. But if Alice prepares a quantum state, the size of the key can be comparatively negligible. This effect is called quantum locking. Entanglement does not play a role in thi...

  13. Classical and relativistic dynamics of supersolids: variational principle

    Peletminskii, A S

    2009-01-01

    We present a phenomenological Lagrangian and Poisson brackets for obtaining nondissipative hydrodynamic theory of supersolids. A Lagrangian is constructed on the basis of unification of the principles of non-equilibrium thermodynamics and classical field theory. The Poisson brackets, governing the dynamics of supersolids, are uniquely determined by the invariance requirement of the kinematic part of the found Lagrangian. The generalization of Lagrangian is discussed to include the dynamics of vortices. The obtained equations of motion do not account for any dynamic symmetry associated with Galilean or Lorentz invariance. They can be reduced to the original Andreev-Lifshitz equations to require Galilean invariance. We also present a relativistic-invariant supersolid hydrodynamics, which might be useful in astrophysical applications

  14. The classical and quantum dynamics of molecular spins on graphene

    Cervetti, Christian; Rettori, Angelo; Pini, Maria Gloria; Cornia, Andrea; Repollés, Ana; Luis, Fernando; Dressel, Martin; Rauschenbach, Stephan; Kern, Klaus; Burghard, Marko; Bogani, Lapo

    2016-02-01

    Controlling the dynamics of spins on surfaces is pivotal to the design of spintronic and quantum computing devices. Proposed schemes involve the interaction of spins with graphene to enable surface-state spintronics and electrical spin manipulation. However, the influence of the graphene environment on the spin systems has yet to be unravelled. Here we explore the spin-graphene interaction by studying the classical and quantum dynamics of molecular magnets on graphene. Whereas the static spin response remains unaltered, the quantum spin dynamics and associated selection rules are profoundly modulated. The couplings to graphene phonons, to other spins, and to Dirac fermions are quantified using a newly developed model. Coupling to Dirac electrons introduces a dominant quantum relaxation channel that, by driving the spins over Villain’s threshold, gives rise to fully coherent, resonant spin tunnelling. Our findings provide fundamental insight into the interaction between spins and graphene, establishing the basis for electrical spin manipulation in graphene nanodevices.

  15. CLASSICS

    2013-11-11

    Nov 11, 2013 ... Polanyi's classic paper, co-authored by Henry Eyring, reproduced in this ... spatial conf guration of the atoms in terms of the energy function of the diatomic .... The present communication deals with the construction of such .... These three contributions are complemented by a fourth term if one takes into.

  16. Classically dynamical behaviour of a nucleon in heavy nuclei

    Gu Jianzhong; Zhao Enguang; Zong Hongshi; Zhuo Yizhong; Wu Xizhen

    1998-01-01

    Within the framework of the two-center shell model the classically dynamical behaviour of a nucleon in heavy nuclei is investigated systematically with the change of nuclear shape parameters for the first time. It is found that as long as the nucleonic energy 0is appreciably higher than the height of the potential barrier there is a good quantum-classical correspondence of nucleonic regular (chaotic) motion. Thus, Bohigas, Giannoni and Schmit conjecture is confirmed once again. We find that the difference between the potential barrier for prolate nuclei and that for oblate ones is reponsible for the energy-dependence difference between the nucleonic chaotic dynamics for prolate nuclei and that for oblate ones. In addition, it is suggested that nuclear dissipation is shape-dependent, and strong nuclear dissipation can be expected for medium or large separations in the presence of a considerable neck deformation built on a pronounced octupole-like deformation, which provides us a dynamical understanding of nuclear shape dependence of nuclear dissipation. (orig.)

  17. Classical and quantum 'EPR'-spin correlations in the triplet state

    Barut, A.O.; Bozic, M.

    1987-01-01

    Quantum correlations and joint probabilities in the triplet state as well as the correlations of components of two correlated classical spin vectors, are evaluated. Correlations in the states with |S tot z |=1 are different from correlations in the state with S tot z =0 which may serve to distinguish different states of the triplet. As in the singlet case, we can reproduce quantum correlations by correlated classical spin vectors which also provide a precision of the notion of ''parallel spins''. Triplet state correlations could in principle be measured, for example, in the decay reaction J/ψ → e + e - for which there is a sufficiently large branching ratio. (author). 12 refs

  18. Particle spin dynamics as the grassmann variant of classical mechanics

    Berezin, F.A.; Marinov, M.S.

    1976-01-01

    A generalization of the calssical mechanics is presented. The dynamical variables are assumed to be elements of an algebra with anticommuting generators (The Grassmann algebra). The action functional and the Poisson brackets are defined. The equations of motion are deduced from the variational principle. The dynamics is described also by means of the Liouville equation for the phase-space distribution. The canonical quantization lead phase-space path integral approach to the quantum theory is also formulated. The theory is applied to describe the particle spin. Classical description of the spin precession and of the spin-orbital forces is given. The phase-space distribution and the interaction with an external field are also considered

  19. Feedback Control Of Dynamical Instabilities In Classical Lasers And Fels

    Bielawski, S; Szwaj, C

    2005-01-01

    Dynamical instabilities lead to unwanted full-scale power oscillations in many classical lasers and FEL oscillators. For a long time, applications requiring stable operation were typically performed by working outside the problematic parameter regions. A breakthrough occurred in the nineties [1], when emphasis was made on the practical importance of unstable states (stationary or periodic) that coexist with unwanted oscillatory states. Indeed, although not observable in usual experiments, unstable states can be stabilized, using a feedback control involving arbitrarily small perturbations of a parameter. This observation stimulated a set of works leading to successful suppression of dynamical instabilities (initially chaos) in lasers, sometimes with surprisingly simple feedback devices [2]. We will review a set of key results, including in particular the recent works on the stabilization of mode-locked lasers, and of the super-ACO, ELETTRA and UVSOR FELs [3].

  20. Information dynamics and open systems classical and quantum approach

    Ingarden, R S; Ohya, M

    1997-01-01

    This book aims to present an information-theoretical approach to thermodynamics and its generalisations On the one hand, it generalises the concept of `information thermodynamics' to that of `information dynamics' in order to stress applications outside thermal phenomena On the other hand, it is a synthesis of the dynamics of state change and the theory of complexity, which provide a common framework to treat both physical and nonphysical systems together Both classical and quantum systems are discussed, and two appendices are included to explain principal definitions and some important aspects of the theory of Hilbert spaces and operator algebras The concept of higher-order temperatures is explained and applied to biological and linguistic systems The theory of open systems is presented in a new, much more general form Audience This volume is intended mainly for theoretical and mathematical physicists, but also for mathematicians, experimental physicists, physical chemists, theoretical biologists, communicat...

  1. Classical and quantum dynamics of driven elliptical billiards

    Lenz, Florian

    2009-12-09

    Subject of this thesis is the investigation of the classical dynamics of the driven elliptical billiard and the development of a numerical method allowing the propagation of arbitrary initial states in the quantum version of the system. In the classical case, we demonstrate that there is Fermi acceleration in the driven billiard. The corresponding transport process in momentum space shows a surprising crossover from sub- to normal diffusion. This crossover is not parameter induced, but rather occurs dynamically in the evolution of the ensemble. The four-dimensional phase space is analyzed in depth, especially how its composition changes in different velocity regimes. We show that the stickiness properties, which eventually determine the diffusion, are intimately connected with this change of the composition of the phase space with respect to velocity. In the course of the evolution, the accelerating ensemble thus explores regions of varying stickiness, leading to the mentioned crossover in the diffusion. In the quantum case, a series of transformations tailored to the elliptical billiard is applied to circumvent the time-dependent Dirichlet boundary conditions. By means of an expansion ansatz, this eventually yields a large system of coupled ordinary differential equations, which can be solved by standard techniques. (orig.)

  2. Classical and quantum dynamics of driven elliptical billiards

    Lenz, Florian

    2009-01-01

    Subject of this thesis is the investigation of the classical dynamics of the driven elliptical billiard and the development of a numerical method allowing the propagation of arbitrary initial states in the quantum version of the system. In the classical case, we demonstrate that there is Fermi acceleration in the driven billiard. The corresponding transport process in momentum space shows a surprising crossover from sub- to normal diffusion. This crossover is not parameter induced, but rather occurs dynamically in the evolution of the ensemble. The four-dimensional phase space is analyzed in depth, especially how its composition changes in different velocity regimes. We show that the stickiness properties, which eventually determine the diffusion, are intimately connected with this change of the composition of the phase space with respect to velocity. In the course of the evolution, the accelerating ensemble thus explores regions of varying stickiness, leading to the mentioned crossover in the diffusion. In the quantum case, a series of transformations tailored to the elliptical billiard is applied to circumvent the time-dependent Dirichlet boundary conditions. By means of an expansion ansatz, this eventually yields a large system of coupled ordinary differential equations, which can be solved by standard techniques. (orig.)

  3. Quantum and classical dynamics in biologically inspired systems

    Guerreschi, G.

    2012-01-01

    Quantum biology is an emerging field in which traditional believes and paradigms are under examination. Typically, quantum effects are witnessed inside quantum optics or atomic physics laboratories in systems which are kept under control and isolated from any noise source by means of very advanced technology. Biological systems exhibit opposite characteristics: They are usually constituted of macromolecules continuously exposed to a warm and wet environment, well beyond our control; but at the same time, they operate far away from equilibrium. Recently, the experimental observation of excitonic coherence in photosynthetic complexes has con firmed that, in non-equilibrium scenarios, quantum phenomena can survive even in presence of a noisy environment. The challenge faced by the ongoing research is twofold: On one side, considering biological molecules as effective nanomachines, one has to address questions of principle regarding their design and functioning; on the other side, one has to investigate real systems which are experimentally accessible and identify such features in these concrete scenarios. The present thesis contributes to both of these aspects. In Part I, we demonstrate how entanglement can be persistently generated even under unfavorable environmental conditions. The physical mechanism is modeled after the idea of conformational changes, and it relies on the interplay of classical oscillations of large structures with the quantum dynamics of a few interacting degrees of freedom. In a similar context, we show that the transfer of an excitation through a linear chain of sites can be enhanced when the inter-site distances oscillate periodically. This enhancement is present even in comparison with the static con figuration which is optimal in the classical case and, therefore, it constitutes a clear signature of the underlying quantum dynamics. In Part II of this thesis, we study the radical pair mechanism from the perspective of quantum control and

  4. Rapid learning dynamics in individual honeybees during classical conditioning

    Evren ePamir

    2014-09-01

    Full Text Available Associative learning in insects has been studied extensively by a multitude of classical conditioning protocols. However, so far little emphasis has been put on the dynamics of learning in individuals. The honeybee is a well-established animal model for learning and memory. We here studied associative learning as expressed in individual behavior based on a large collection of data on olfactory classical conditioning (25 datasets, 3,298 animals. We show that the group-averaged learning curve and memory retention score confound three attributes of individual learning: the ability or inability to learn a given task, the generally fast acquisition of a conditioned response in learners, and the high stability of the conditioned response during consecutive training and memory retention trials. We reassessed the prevailing view that more training results in better memory performance and found that 24h memory retention can be indistinguishable after single-trial and multiple-trial conditioning in individuals. We explain how inter-individual differences in learning can be accommodated within the Rescorla-Wagner theory of associative learning. In both data-analysis and modeling we demonstrate how the conflict between population-level and single-animal perspectives on learning and memory can be disentangled.

  5. Rapid learning dynamics in individual honeybees during classical conditioning.

    Pamir, Evren; Szyszka, Paul; Scheiner, Ricarda; Nawrot, Martin P

    2014-01-01

    Associative learning in insects has been studied extensively by a multitude of classical conditioning protocols. However, so far little emphasis has been put on the dynamics of learning in individuals. The honeybee is a well-established animal model for learning and memory. We here studied associative learning as expressed in individual behavior based on a large collection of data on olfactory classical conditioning (25 datasets, 3298 animals). We show that the group-averaged learning curve and memory retention score confound three attributes of individual learning: the ability or inability to learn a given task, the generally fast acquisition of a conditioned response (CR) in learners, and the high stability of the CR during consecutive training and memory retention trials. We reassessed the prevailing view that more training results in better memory performance and found that 24 h memory retention can be indistinguishable after single-trial and multiple-trial conditioning in individuals. We explain how inter-individual differences in learning can be accommodated within the Rescorla-Wagner theory of associative learning. In both data-analysis and modeling we demonstrate how the conflict between population-level and single-animal perspectives on learning and memory can be disentangled.

  6. A course in mathematical physics 1 and 2 classical dynamical systems and classical field theory

    Thirring, Walter

    1992-01-01

    The last decade has seen a considerable renaissance in the realm of classical dynamical systems, and many things that may have appeared mathematically overly sophisticated at the time of the first appearance of this textbook have since become the everyday tools of working physicists. This new edition is intended to take this development into account. I have also tried to make the book more readable and to eradicate errors. Since the first edition already contained plenty of material for a one­ semester course, new material was added only when some of the original could be dropped or simplified. Even so, it was necessary to expand the chap­ ter with the proof of the K-A-M Theorem to make allowances for the cur­ rent trend in physics. This involved not only the use of more refined mathe­ matical tools, but also a reevaluation of the word "fundamental. " What was earlier dismissed as a grubby calculation is now seen as the consequence of a deep principle. Even Kepler's laws, which determine the radii of the ...

  7. Particle physics and dark energy. Beyond classical dynamics

    Garny, Mathias

    2008-01-01

    In this work, quantum corrections to classical equations of motion are investigated for dynamical models of dark energy featuring a time-evolving quintessence scalar field. Employing effective quantum field theory, the robustness of tracker quintessence potentials against quantum corrections as well as their impact on cosmological observables are discussed. Furthermore, it is demonstrated that a rolling quintessence field can also play an important role for baryogenesis in the early universe. The macroscopic time-evolution of scalar quantum fields can be described from first principles within nonequilibrium quantum field theory based on Kadanoff-Baym equations derived from the 2PI effective action. A framework for the nonperturbative renormalization of Kadanoff-Baym equations is provided. Renormalized Kadanoff-Baym equations are proposed and their finiteness is shown for a special case. (orig.)

  8. Particle physics and dark energy. Beyond classical dynamics

    Garny, Mathias

    2008-10-24

    In this work, quantum corrections to classical equations of motion are investigated for dynamical models of dark energy featuring a time-evolving quintessence scalar field. Employing effective quantum field theory, the robustness of tracker quintessence potentials against quantum corrections as well as their impact on cosmological observables are discussed. Furthermore, it is demonstrated that a rolling quintessence field can also play an important role for baryogenesis in the early universe. The macroscopic time-evolution of scalar quantum fields can be described from first principles within nonequilibrium quantum field theory based on Kadanoff-Baym equations derived from the 2PI effective action. A framework for the nonperturbative renormalization of Kadanoff-Baym equations is provided. Renormalized Kadanoff-Baym equations are proposed and their finiteness is shown for a special case. (orig.)

  9. The dynamics of correlated novelties.

    Tria, F; Loreto, V; Servedio, V D P; Strogatz, S H

    2014-07-31

    Novelties are a familiar part of daily life. They are also fundamental to the evolution of biological systems, human society, and technology. By opening new possibilities, one novelty can pave the way for others in a process that Kauffman has called "expanding the adjacent possible". The dynamics of correlated novelties, however, have yet to be quantified empirically or modeled mathematically. Here we propose a simple mathematical model that mimics the process of exploring a physical, biological, or conceptual space that enlarges whenever a novelty occurs. The model, a generalization of Polya's urn, predicts statistical laws for the rate at which novelties happen (Heaps' law) and for the probability distribution on the space explored (Zipf's law), as well as signatures of the process by which one novelty sets the stage for another. We test these predictions on four data sets of human activity: the edit events of Wikipedia pages, the emergence of tags in annotation systems, the sequence of words in texts, and listening to new songs in online music catalogues. By quantifying the dynamics of correlated novelties, our results provide a starting point for a deeper understanding of the adjacent possible and its role in biological, cultural, and technological evolution.

  10. Weak diffusion limits of dynamic conditional correlation models

    Hafner, Christian M.; Laurent, Sebastien; Violante, Francesco

    The properties of dynamic conditional correlation (DCC) models are still not entirely understood. This paper fills one of the gaps by deriving weak diffusion limits of a modified version of the classical DCC model. The limiting system of stochastic differential equations is characterized...... by a diffusion matrix of reduced rank. The degeneracy is due to perfect collinearity between the innovations of the volatility and correlation dynamics. For the special case of constant conditional correlations, a non-degenerate diffusion limit can be obtained. Alternative sets of conditions are considered...

  11. Phenomenological analysis of quantum level correlations and classical repulsion effects in SU(3) model

    Fujiwara, Shigeyasu; Sakata, Fumihiko

    2003-01-01

    The quantum level fluctuation in various systems has been shown to be characterized by the random matrix theory, and to be related to a regular-to-chaos transition in classical system. We present a new qualitative analysis of quantum and classical fluctuation properties by exploiting correlation coefficients and variances. It is shown that the correlation coefficient of quantum level density is inversely proportional to the variance of consecutive phase-space point spacings on the Poincare section plane. (author)

  12. Dynamics of electricity market correlations

    Alvarez-Ramirez, J.; Escarela-Perez, R.; Espinosa-Perez, G.; Urrea, R.

    2009-06-01

    Electricity market participants rely on demand and price forecasts to decide their bidding strategies, allocate assets, negotiate bilateral contracts, hedge risks, and plan facility investments. However, forecasting is hampered by the non-linear and stochastic nature of price time series. Diverse modeling strategies, from neural networks to traditional transfer functions, have been explored. These approaches are based on the assumption that price series contain correlations that can be exploited for model-based prediction purposes. While many works have been devoted to the demand and price modeling, a limited number of reports on the nature and dynamics of electricity market correlations are available. This paper uses detrended fluctuation analysis to study correlations in the demand and price time series and takes the Australian market as a case study. The results show the existence of correlations in both demand and prices over three orders of magnitude in time ranging from hours to months. However, the Hurst exponent is not constant over time, and its time evolution was computed over a subsample moving window of 250 observations. The computations, also made for two Canadian markets, show that the correlations present important fluctuations over a seasonal one-year cycle. Interestingly, non-linearities (measured in terms of a multifractality index) and reduced price predictability are found for the June-July periods, while the converse behavior is displayed during the December-January period. In terms of forecasting models, our results suggest that non-linear recursive models should be considered for accurate day-ahead price estimation. On the other hand, linear models seem to suffice for demand forecasting purposes.

  13. Comment on ''a classical model of EPR experiment with quantum mechanical correlations and Bell inequalities''

    Aspect, A.

    1986-01-01

    The author states that ''It is impossible to mimick the quantum mechanical predictions for the EPR correlations, with a reasonable classical-looking model, in the spirit of Einstein's ideas''. The author feels that if he is wrong somebody could make a classical model (i.e. following the laws of classical physics) mimicking all the quantum mechanical predictions for the EPR correlations. He attempts to show that it is not the case for Barut's model for the following reasons: the first version of his model is classical, but doesn't mimick at all an EPR type experiment; and by reinterpretation one can get a model that does mimick the experiment, but this model is no longer ''reasonably classical looking'' since it involves negative probabilities. The claim is put in the form of a challenge. It is shown that the model under discussion can be reinterpreted by adding a chip converting the continuous outputs into two-valved outputs

  14. Quantum-classical hybrid dynamics – a summary

    Elze, Hans-Thomas

    2013-01-01

    A summary of a recently proposed description of quantum-classical hybrids is presented, which concerns quantum and classical degrees of freedom of a composite object that interact directly with each other. This is based on notions of classical Hamiltonian mechanics suitably extended to quantum mechanics.

  15. Ultrafast dynamics of correlated electrons

    Rettig, Laurenz

    2012-01-01

    This work investigates the ultrafast electron dynamics in correlated, low-dimensional model systems using femtosecond time- and angle-resolved photoemission spectroscopy (trARPES) directly in the time domain. In such materials, the strong electron-electron (e-e) correlations or coupling to other degrees of freedom such as phonons within the complex many-body quantum system lead to new, emergent properties that are characterized by phase transitions into broken-symmetry ground states such as magnetic, superconducting or charge density wave (CDW) phases. The dynamical processes related to order like transient phase changes, collective excitations or the energy relaxation within the system allow deeper insight into the complex physics governing the emergence of the broken-symmetry state. In this work, several model systems for broken-symmetry ground states and for the dynamical charge balance at interfaces have been studied. In the quantum well state (QWS) model system Pb/Si(111), the charge transfer across the Pb/Si interface leads to an ultrafast energetic stabilization of occupied QWSs, which is the result of an increase of the electronic confinement to the metal film. In addition, a coherently excited surface phonon mode is observed. In antiferromagnetic (AFM) Fe pnictide compounds, a strong momentum-dependent asymmetry of electron and hole relaxation rates allows to separate the recovery dynamics of the AFM phase from electron-phonon (e-ph) relaxation. The strong modulation of the chemical potential by coherent phonon modes demonstrates the importance of e-ph coupling in these materials. However, the average e-ph coupling constant is found to be small. The investigation of the excited quasiparticle (QP) relaxation dynamics in the high-T c 4 superconductor Bi 2 Sr 2 CaCu 2 O 8+δ reveals a striking momentum and fluence independence of the QP life times. In combination with the momentum-dependent density of excited QPs, this demonstrates the suppression of momentum

  16. Ultrafast dynamics of correlated electrons

    Rettig, Laurenz

    2012-07-09

    This work investigates the ultrafast electron dynamics in correlated, low-dimensional model systems using femtosecond time- and angle-resolved photoemission spectroscopy (trARPES) directly in the time domain. In such materials, the strong electron-electron (e-e) correlations or coupling to other degrees of freedom such as phonons within the complex many-body quantum system lead to new, emergent properties that are characterized by phase transitions into broken-symmetry ground states such as magnetic, superconducting or charge density wave (CDW) phases. The dynamical processes related to order like transient phase changes, collective excitations or the energy relaxation within the system allow deeper insight into the complex physics governing the emergence of the broken-symmetry state. In this work, several model systems for broken-symmetry ground states and for the dynamical charge balance at interfaces have been studied. In the quantum well state (QWS) model system Pb/Si(111), the charge transfer across the Pb/Si interface leads to an ultrafast energetic stabilization of occupied QWSs, which is the result of an increase of the electronic confinement to the metal film. In addition, a coherently excited surface phonon mode is observed. In antiferromagnetic (AFM) Fe pnictide compounds, a strong momentum-dependent asymmetry of electron and hole relaxation rates allows to separate the recovery dynamics of the AFM phase from electron-phonon (e-ph) relaxation. The strong modulation of the chemical potential by coherent phonon modes demonstrates the importance of e-ph coupling in these materials. However, the average e-ph coupling constant is found to be small. The investigation of the excited quasiparticle (QP) relaxation dynamics in the high-T{sub c}4 superconductor Bi{sub 2}Sr{sub 2}CaCu{sub 2}O{sub 8+δ} reveals a striking momentum and fluence independence of the QP life times. In combination with the momentum-dependent density of excited QPs, this demonstrates the

  17. Quantum and classical dynamics of a three-mode absorption refrigerator

    Stefan Nimmrichter

    2017-12-01

    Full Text Available We study the quantum and classical evolution of a system of three harmonic modes interacting via a trilinear Hamiltonian. With the modes prepared in thermal states of different temperatures, this model describes the working principle of an absorption refrigerator that transfers energy from a cold to a hot environment at the expense of free energy provided by a high-temperature work reservoir. Inspired by a recent experimental realization with trapped ions, we elucidate key features of the coupling Hamiltonian that are relevant for the refrigerator performance. The coherent system dynamics exhibits rapid effective equilibration of the mode energies and correlations, as well as a transient enhancement of the cooling performance at short times. We find that these features can be fully reproduced in a classical framework.

  18. Cleaning graphene: A first quantum/classical molecular dynamics approach

    Delfour, L.; Magaud, L., E-mail: emilie.despiau-pujo@cea.fr, E-mail: laurence.magaud@grenoble.cnrs.fr [Institut Néel, CNRS/Université Grenoble Alpes, 25 Avenue des Martyrs, 38054 Grenoble (France); Davydova, A.; Despiau-Pujo, E., E-mail: emilie.despiau-pujo@cea.fr, E-mail: laurence.magaud@grenoble.cnrs.fr; Cunge, G. [LTM, CNRS/Université Grenoble Alpes/CEA, 17 Avenue des Martyrs, 38054 Grenoble (France); Graves, D. B. [Department of Chemical and Biomolecular Engineering, University of California at Berkeley, Berkeley, California 94720 (United States)

    2016-03-28

    Graphene outstanding properties created a huge interest in the condensed matter community and unprecedented fundings at the international scale in the hope of application developments. Recently, there have been several reports of incomplete removal of the polymer resists used to transfer as-grown graphene from one substrate to another, resulting in altered graphene transport properties. Finding a large-scale solution to clean graphene from adsorbed residues is highly desirable and one promising possibility would be to use hydrogen plasmas. In this spirit, we couple here quantum and classical molecular dynamics simulations to explore the kinetic energy ranges required by atomic hydrogen to selectively etch a simple residue—a CH{sub 3} group—without irreversibly damaging the graphene. For incident energies in the 2–15 eV range, the CH{sub 3} radical can be etched by forming a volatile CH{sub 4} compound which leaves the surface, either in the CH{sub 4} form or breaking into CH{sub 3} + H fragments, without further defect formation. At this energy, adsorption of H atoms on graphene is possible and further annealing will be required to recover pristine graphene.

  19. System–environment correlations and non-Markovian dynamics

    Pernice, A; Helm, J; Strunz, W T

    2012-01-01

    We determine the total state dynamics of a dephasing open quantum system using the standard environment of harmonic oscillators. Of particular interest are random unitary approaches to the same reduced dynamics and system–environment correlations in the full model. Concentrating on a model with an at times negative dephasing rate, the issue of ‘non-Markovianity’ will also be addressed. Crucially, given the quantum environment, the appearance of non-Markovian dynamics turns out to be accompanied by a loss of system–environment correlations. Depending on the initial purity of the qubit state, these system–environment correlations may be purely classical over the whole relevant time scale, or there may be intervals of genuine system–environment entanglement. In the latter case, we see no obvious relation between the build-up or decay of these quantum correlations and ‘non-Markovianity’. (paper)

  20. Quantum level dynamics as classical relaxation towards equilibrium

    Haake, F; Kus, M

    1988-08-01

    We consider the transition from untypical to generic level fluctuations in quantum systems. An important example is the change from level clustering to level repulsion, a frequently observed quantum signature of the development of chaos in the classical limit. We argue that such transitions to genericity can be understood as analogues of equilibration processes in classical many-particle systems.

  1. A classical appraisal of quantum definitions of non-Markovian dynamics

    Vacchini, Bassano

    2012-01-01

    We consider the issue of non-Markovianity of a quantum dynamics starting from a comparison with the classical definition of Markovian processes. We point to the fact that two sufficient but not necessary signatures of non-Markovianity of a classical process find their natural quantum counterpart in recently introduced measures of quantum non-Markovianity. This behaviour is analysed in detail for quantum dynamics which can be built taking as input a class of classical processes. (paper)

  2. Statistical and dynamical remastering of classic exoplanet systems

    Nelson, Benjamin Earl

    The most powerful constraints on planet formation will come from characterizing the dynamical state of complex multi-planet systems. Unfortunately, with that complexity comes a number of factors that make analyzing these systems a computationally challenging endeavor: the sheer number of model parameters, a wonky shaped posterior distribution, and hundreds to thousands of time series measurements. In this dissertation, I will review our efforts to improve the statistical analyses of radial velocity (RV) data and their applications to some renown, dynamically complex exoplanet system. In the first project (Chapters 2 and 4), we develop a differential evolution Markov chain Monte Carlo (RUN DMC) algorithm to tackle the aforementioned difficult aspects of data analysis. We test the robustness of the algorithm in regards to the number of modeled planets (model dimensionality) and increasing dynamical strength. We apply RUN DMC to a couple classic multi-planet systems and one highly debated system from radial velocity surveys. In the second project (Chapter 5), we analyze RV data of 55 Cancri, a wide binary system known to harbor five planetary orbiting the primary. We find the inner-most planet "e" must be coplanar to within 40 degrees of the outer planets, otherwise Kozai-like perturbations will cause the planet to enter the stellar photosphere through its periastron passage. We find the orbits of planets "b" and "c" are apsidally aligned and librating with low to median amplitude (50+/-6 10 degrees), but they are not orbiting in a mean-motion resonance. In the third project (Chapters 3, 4, 6), we analyze RV data of Gliese 876, a four planet system with three participating in a multi-body resonance, i.e. a Laplace resonance. From a combined observational and statistical analysis computing Bayes factors, we find a four-planet model is favored over one with three-planets. Conditioned on this preferred model, we meaningfully constrain the three-dimensional orbital

  3. Turning big bang into big bounce. I. Classical dynamics

    Dzierżak, Piotr; Małkiewicz, Przemysław; Piechocki, Włodzimierz

    2009-11-01

    The big bounce (BB) transition within a flat Friedmann-Robertson-Walker model is analyzed in the setting of loop geometry underlying the loop cosmology. We solve the constraint of the theory at the classical level to identify physical phase space and find the Lie algebra of the Dirac observables. We express energy density of matter and geometrical functions in terms of the observables. It is the modification of classical theory by the loop geometry that is responsible for BB. The classical energy scale specific to BB depends on a parameter that should be fixed either by cosmological data or determined theoretically at quantum level, otherwise the energy scale stays unknown.

  4. Local Descriptors of Dynamic and Nondynamic Correlation.

    Ramos-Cordoba, Eloy; Matito, Eduard

    2017-06-13

    Quantitatively accurate electronic structure calculations rely on the proper description of electron correlation. A judicious choice of the approximate quantum chemistry method depends upon the importance of dynamic and nondynamic correlation, which is usually assesed by scalar measures. Existing measures of electron correlation do not consider separately the regions of the Cartesian space where dynamic or nondynamic correlation are most important. We introduce real-space descriptors of dynamic and nondynamic electron correlation that admit orbital decomposition. Integration of the local descriptors yields global numbers that can be used to quantify dynamic and nondynamic correlation. Illustrative examples over different chemical systems with varying electron correlation regimes are used to demonstrate the capabilities of the local descriptors. Since the expressions only require orbitals and occupation numbers, they can be readily applied in the context of local correlation methods, hybrid methods, density matrix functional theory, and fractional-occupancy density functional theory.

  5. Semiclassical approach to mesoscopic systems classical trajectory correlations and wave interference

    Waltner, Daniel

    2012-01-01

    This volume describes mesoscopic systems with classically chaotic dynamics using semiclassical methods which combine elements of classical dynamics and quantum interference effects. Experiments and numerical studies show that Random Matrix Theory (RMT) explains physical properties of these systems well. This was conjectured more than 25 years ago by Bohigas, Giannoni and Schmit for the spectral properties. Since then, it has been a challenge to understand this connection analytically.  The author offers his readers a clearly-written and up-to-date treatment of the topics covered. He extends previous semiclassical approaches that treated spectral and conductance properties. He shows that RMT results can in general only be obtained semiclassically when taking into account classical configurations not considered previously, for example those containing multiply traversed periodic orbits. Furthermore, semiclassics is capable of describing effects beyond RMT. In this context he studies the effect of a non-zero Eh...

  6. Noninvasive measurement of dynamic correlation functions

    Uhrich, P

    2017-08-01

    Full Text Available an impor- tant role in many theoretical approaches, including fluctuation- dissipation theorems and the Kubo formula [1], optical coherence [2], glassy dynamics and aging [3], and many more. In a classical (non-quantum-mechanical) system, a straightforward...

  7. Using measurement-induced disturbance to characterize correlations as classical or quantum

    Luo Shunlong

    2008-01-01

    In contrast to the seminal entanglement-separability paradigm widely used in quantum information theory, we introduce a quantum-classical dichotomy in order to classify and quantify statistical correlations in bipartite states. This is based on the idea that while in the classical description of nature measurements can be carried out without disturbance, in the quantum description, generic measurements often disturb the system and the disturbance can be exploited to quantify the quantumness of correlations therein. It turns out that certain separable states still possess correlations of a quantum nature and indicates that quantum correlations are more general than entanglement. The results are illustrated in the Werner states and the isotropic states, and are applied to quantify the quantum advantage of the model of quantum computation proposed by Knill and Laflamme [Phys. Rev. Lett. 81, 5672 (1998)

  8. Probing quantum entanglement, quantum discord, classical correlation, and the quantum state without disturbing them

    Li Zhenni; Jin Jiasen; Yu Changshui

    2011-01-01

    We present schemes for a type of one-parameter bipartite quantum state to probe quantum entanglement, quantum discord, the classical correlation, and the quantum state based on cavity QED. It is shown that our detection does not influence all these measured quantities. We also discuss how the spontaneous emission introduced by our probe atom influences our detection.

  9. Second-moment sum rules for correlation functions in a classical ionic mixture

    Suttorp, L.G.; Ebeling, W.

    1992-01-01

    The complete set of second-moment sum rules for the correlation functions of arbitrarily high order describing a classical multi-component ionic mixture in equilibrium is derived from the grand-canonical ensemble. The connection of these sum rules with the large-scale behaviour of fluctuations in an

  10. Classical and quantum dynamics in an inverse square potential

    Guillaumín-España, Elisa; Núñez-Yépez, H. N.; Salas-Brito, A. L.

    2014-01-01

    The classical motion of a particle in a 3D inverse square potential with negative energy, E, is shown to be geodesic, i.e., equivalent to the particle's free motion on a non-compact phase space manifold irrespective of the sign of the coupling constant. We thus establish that all its classical orbits with E < 0 are unbounded. To analyse the corresponding quantum problem, the Schrödinger equation is solved in momentum space. No discrete energy levels exist in the unrenormalized case and the system shows a complete “fall-to-the-center” with an energy spectrum unbounded by below. Such behavior corresponds to the non-existence of bound classical orbits. The symmetry of the problem is SO(3) × SO(2, 1) corroborating previously obtained results

  11. Classical and quantum dynamics in an inverse square potential

    Guillaumín-España, Elisa, E-mail: ege@correo.azc.uam.mx [Laboratorio de Sistemas Dinámicos, Departamento de Ciencias Básicas, Universidad Autónoma Metropolitana, Unidad Azcapotzalco, Azcapotzalco CP 02200 D. F. (Mexico); Núñez-Yépez, H. N., E-mail: nyhn@xanum.uam.mx [Departamento de Física, Universidad Autónoma Metropolitana, Unidad Iztapalapa, Apartado Postal 55-534, Iztapalapa CP 09340 D. F. (Mexico); Salas-Brito, A. L., E-mail: asb@correo.azc.uam.mx [Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México (ICN-UNAM), Apartado Postal 70-543, 04510 México D F (Mexico)

    2014-10-15

    The classical motion of a particle in a 3D inverse square potential with negative energy, E, is shown to be geodesic, i.e., equivalent to the particle's free motion on a non-compact phase space manifold irrespective of the sign of the coupling constant. We thus establish that all its classical orbits with E < 0 are unbounded. To analyse the corresponding quantum problem, the Schrödinger equation is solved in momentum space. No discrete energy levels exist in the unrenormalized case and the system shows a complete “fall-to-the-center” with an energy spectrum unbounded by below. Such behavior corresponds to the non-existence of bound classical orbits. The symmetry of the problem is SO(3) × SO(2, 1) corroborating previously obtained results.

  12. Nonlinear wave mechanics from classical dynamics and scale covariance

    Hammad, F.

    2007-01-01

    Nonlinear Schroedinger equations proposed by Kostin and by Doebner and Goldin are rederived from Nottale's prescription for obtaining quantum mechanics from classical mechanics in nondifferentiable spaces; i.e., from hydrodynamical concepts and scale covariance. Some soliton and plane wave solutions are discussed

  13. Dynamics of electrically charged extended bodies: classical and quantum systems

    Aaberge, T.

    1987-01-01

    The author present generalizations of classical mechanics and quantum mechanics that make it possible to describe N charged extended bodies.In particular, we are able to write down a set of coupled equations for the system of N bodies plus field. The theory is based on a theory for the description of N charged chemical fluid components

  14. Classical plasma dynamics of Mie-oscillations in atomic clusters

    Kull, H.-J.; El-Khawaldeh, A.

    2018-04-01

    Mie plasmons are of basic importance for the absorption of laser light by atomic clusters. In this work we first review the classical Rayleigh-theory of a dielectric sphere in an external electric field and Thomson’s plum-pudding model applied to atomic clusters. Both approaches allow for elementary discussions of Mie oscillations, however, they also indicate deficiencies in describing the damping mechanisms by electrons crossing the cluster surface. Nonlinear oscillator models have been widely studied to gain an understanding of damping and absorption by outer ionization of the cluster. In the present work, we attempt to address the issue of plasmon relaxation in atomic clusters in more detail based on classical particle simulations. In particular, we wish to study the role of thermal motion on plasmon relaxation, thereby extending nonlinear models of collective single-electron motion. Our simulations are particularly adopted to the regime of classical kinetics in weakly coupled plasmas and to cluster sizes extending the Debye-screening length. It will be illustrated how surface scattering leads to the relaxation of Mie oscillations in the presence of thermal motion and of electron spill-out at the cluster surface. This work is intended to give, from a classical perspective, further insight into recent work on plasmon relaxation in quantum plasmas [1].

  15. Quantum and classical correlations of intense beams of light investigated via joint photodetection

    Agliati, Andrea [Quanta System S.p.A., Via IV Novembre, 116-21058, Solbiate Olona (Vatican City State, Holy See,) (Italy); Bondani, Maria [INFM/CNR, Unita di Como (Italy); Andreoni, Alessandra [Dipartimento di Fisica e Matematica, Universita degli Studi dell' Insubria, Como (Italy); Cillis, Giovanni De [Dipartimento di Fisica dell' Universita di Milano (Italy); Paris, Matteo G A [Dipartimento di Fisica dell' Universita di Milano (Italy)

    2005-12-01

    We address joint photodetection as a method for discriminating between the classical correlations of a thermal beam divided by a beam splitter and the quantum entanglement of a twin beam obtained by parametric down-conversion. We show that for intense beams of light the detection of the difference photocurrent may be used, in principle, in order to reveal entanglement, while the simple measurement of the correlation coefficient is not sufficient. We have experimentally measured the correlation coefficient and the variance of the difference photocurrent for several classical and quantum states. Results are in good agreement with theoretical predictions taking into account the extra noise in the generated fields that is due to the pump laser fluctuations.

  16. Quantum and classical correlations of intense beams of light investigated via joint photodetection

    Agliati, Andrea; Bondani, Maria; Andreoni, Alessandra; Cillis, Giovanni De; Paris, Matteo G A

    2005-01-01

    We address joint photodetection as a method for discriminating between the classical correlations of a thermal beam divided by a beam splitter and the quantum entanglement of a twin beam obtained by parametric down-conversion. We show that for intense beams of light the detection of the difference photocurrent may be used, in principle, in order to reveal entanglement, while the simple measurement of the correlation coefficient is not sufficient. We have experimentally measured the correlation coefficient and the variance of the difference photocurrent for several classical and quantum states. Results are in good agreement with theoretical predictions taking into account the extra noise in the generated fields that is due to the pump laser fluctuations

  17. Formaldehyde roaming dynamics: Comparison of quasi-classical trajectory calculations and experiments.

    Houston, Paul L; Wang, Xiaohong; Ghosh, Aryya; Bowman, Joel M; Quinn, Mitchell S; Kable, Scott H

    2017-07-07

    The photodissociation dynamics of roaming in formaldehyde are studied by comparing quasi-classical trajectory calculations performed on a new potential energy surface (PES) to new and detailed experimental results detailing the CO + H 2 product state distributions and their correlations. The new PES proves to be a significant improvement over the past one, now more than a decade old. The new experiments probe both the CO and H 2 products of the formaldehyde dissociation. The experimental and trajectory data offer unprecedented detail about the correlations between internal states of the CO and H 2 dissociation products as well as information on how these distributions are different for the roaming and transition-state pathways. The data investigated include, for dissociation on the formaldehyde 2 1 4 3 band, (a) the speed distributions for individual vibrational/rotational states of the CO products, providing information about the correlated internal energy distributions of the H 2 product, and (b) the rotational and vibrational distributions for the CO and H 2 products as well as the contributions to each from both the transition state and roaming channels. The agreement between the trajectory and experimental data is quite satisfactory, although minor differences are noted. The general agreement provides support for future use of the experimental techniques and the new PES in understanding the dynamics of photodissociative processes.

  18. Redefining the transcriptional regulatory dynamics of classically and alternatively activated macrophages by deepCAGE transcriptomics

    Roy, S.; Schmeier, S.; Arner, E.; Alam, Tanvir; Parihar, S. P.; Ozturk, M.; Tamgue, O.; Kawaji, H.; de Hoon, M. J. L.; Itoh, M.; Lassmann, T.; Carninci, P.; Hayashizaki, Y.; Forrest, A. R. R.; Bajic, Vladimir B.; Guler, R.; Consortium, F.; Brombacher, F.; Suzuki, H.

    2015-01-01

    Classically or alternatively activated macrophages (M1 and M2, respectively) play distinct and important roles for microbiocidal activity, regulation of inflammation and tissue homeostasis. Despite this, their transcriptional regulatory dynamics

  19. Quantum and classical nonlinear dynamics in a microwave cavity

    Meaney, Charles H.; Milburn, Gerard J. [The University of Queensland, Department of Physics, St Lucia, QLD (Australia); Nha, Hyunchul [Texas A and M University at Qatar, Department of Physics, PO Box 23874, Doha (Qatar); Duty, Timothy [The University of New South Wales, Department of Physics, Kensington, NSW (Australia)

    2014-12-01

    We consider a quarter wave coplanar microwave cavity terminated to ground via a superconducting quantum interference device. By modulating the flux through the loop, the cavity frequency is modulated. The flux is varied at twice the cavity frequency implementing a parametric driving of the cavity field. The cavity field also exhibits a large effective nonlinear susceptibility modelled as an effective Kerr nonlinearity, and is also driven by a detuned linear drive. We show that the semi-classical model corresponding to this system exhibits a fixed point bifurcation at a particular threshold of parametric pumping power. We show the quantum signature of this bifurcation in the dissipative quantum system. We further linearise about the below threshold classical steady state and consider it to act as a bifurcation amplifier, calculating gain and noise spectra for the corresponding small signal regime. Furthermore, we use a phase space technique to analytically solve for the exact quantum steady state. We use this solution to calculate the exact small signal gain of the amplifier. (orig.)

  20. Real-time dynamics of matrix quantum mechanics beyond the classical approximation

    Buividovich, Pavel; Hanada, Masanori; Schäfer, Andreas

    2018-03-01

    We describe a numerical method which allows to go beyond the classical approximation for the real-time dynamics of many-body systems by approximating the many-body Wigner function by the most general Gaussian function with time-dependent mean and dispersion. On a simple example of a classically chaotic system with two degrees of freedom we demonstrate that this Gaussian state approximation is accurate for significantly smaller field strengths and longer times than the classical one. Applying this approximation to matrix quantum mechanics, we demonstrate that the quantum Lyapunov exponents are in general smaller than their classical counterparts, and even seem to vanish below some temperature. This behavior resembles the finite-temperature phase transition which was found for this system in Monte-Carlo simulations, and ensures that the system does not violate the Maldacena-Shenker-Stanford bound λL < 2πT, which inevitably happens for classical dynamics at sufficiently small temperatures.

  1. Stochastic GARCH dynamics describing correlations between stocks

    Prat-Ortega, G.; Savel'ev, S. E.

    2014-09-01

    The ARCH and GARCH processes have been successfully used for modelling price dynamics such as stock returns or foreign exchange rates. Analysing the long range correlations between stocks, we propose a model, based on the GARCH process, which is able to describe the main characteristics of the stock price correlations, including the mean, variance, probability density distribution and the noise spectrum.

  2. Equivalence between classical and quantum dynamics. Neutral kaons and electric circuits

    Caruso, M.; Fanchiotti, H.; Canal, C.A. Garcia

    2011-01-01

    An equivalence between the Schroedinger dynamics of a quantum system with a finite number of basis states and a classical dynamics is presented. The equivalence is an isomorphism that connects in univocal way both dynamical systems. We treat the particular case of neutral kaons and found a class of electric networks uniquely related to the kaon system finding the complete map between the matrix elements of the effective Hamiltonian of kaons and those elements of the classical dynamics of the networks. As a consequence, the relevant ε parameter that measures CP violation in the kaon system is completely determined in terms of network parameters. - Highlights: → We provide a formal equivalence between classical and quantum dynamics. → We make use of the decomplexification concept. → Neutral kaon systems can be represented by electric circuits. → CP symmetry violation can be taken into account by non-reciprocity. → Non-reciprocity is represented by gyrators.

  3. Nonadiabatic semiclassical dynamics in the mixed quantum-classical initial value representation

    Church, Matthew S.; Hele, Timothy J. H.; Ezra, Gregory S.; Ananth, Nandini

    2018-03-01

    We extend the Mixed Quantum-Classical Initial Value Representation (MQC-IVR), a semiclassical method for computing real-time correlation functions, to electronically nonadiabatic systems using the Meyer-Miller-Stock-Thoss (MMST) Hamiltonian in order to treat electronic and nuclear degrees of freedom (dofs) within a consistent dynamic framework. We introduce an efficient symplectic integration scheme, the MInt algorithm, for numerical time evolution of the phase space variables and monodromy matrix under the non-separable MMST Hamiltonian. We then calculate the probability of transmission through a curve crossing in model two-level systems and show that MQC-IVR reproduces quantum-limit semiclassical results in good agreement with exact quantum methods in one limit, and in the other limit yields results that are in keeping with classical limit semiclassical methods like linearized IVR. Finally, exploiting the ability of the MQC-IVR to quantize different dofs to different extents, we present a detailed study of the extents to which quantizing the nuclear and electronic dofs improves numerical convergence properties without significant loss of accuracy.

  4. On the classical geometry of bosonic string dynamics

    Beig, R.

    1989-01-01

    We develop a treatment of bosonic strings on a general curved background in which the volume element and the coordinates of the worldsheet are related in a similar way as canonically conjugate quantities in mechanics. The resultant formalism is a particular variant of the multi-phase space approach to classical field theory put forward by Kijowski, Tulczyjew and others. We study conservation laws within this framework and find that all conserved quantities are related to point symmetries, i.e. isometries of the underlying spacetime. Thus the symmetries of relativistic mechanics coming from Killing-tensors have no analogue here. We furthermore deduce from the present scheme the covariant version of the usual phase space. 14 refs. (Author)

  5. Classical black holes: the nonlinear dynamics of curved spacetime.

    Thorne, Kip S

    2012-08-03

    Numerical simulations have revealed two types of physical structures, made from curved spacetime, that are attached to black holes: tendexes, which stretch or squeeze anything they encounter, and vortexes, which twist adjacent inertial frames relative to each other. When black holes collide, their tendexes and vortexes interact and oscillate (a form of nonlinear dynamics of curved spacetime). These oscillations generate gravitational waves, which can give kicks up to 4000 kilometers per second to the merged black hole. The gravitational waves encode details of the spacetime dynamics and will soon be observed and studied by the Laser Interferometer Gravitational Wave Observatory and its international partners.

  6. Chaotic Dynamics and Transport in Classical and Quantum Systems

    2003-01-01

    The aim of this summer school is to provide a set of extended and pedagogical lectures, on the major present-day topics in dynamical systems and statistical mechanics including applications. Some articles are dedicated to chaotic transport in plasma turbulence and to quantum chaos. This document gathers the summaries of some presentations

  7. Catalyst dynamics: consequences for classical kinetic descriptions of reactors

    Johannessen, Tue; Larsen, Jane Hvolbæk; Chorkendorff, Ib

    2001-01-01

    in situ studies and surface science investigations has brought added attention to the fact that catalysts may behave in a dynamic manner and reconstruct depending on the reaction conditions. This feature severely limits traditional kinetic descriptions. In the present paper, we present examples...

  8. Lie-transformed action principle for classical plasma dynamics

    Kaufman, A.N.

    1984-06-01

    The Lie transform for a single particle in a wave is embedded in a Lagrangian action principle for self-consistent plasma dynamics. Variation of the action then yields the Vlasov equation for the oscillation-center distribution, the ray equations and amplitude transport for the wave, and the Poisson equation for the quasistatic field

  9. Chaotic Dynamics and Transport in Classical and Quantum Systems

    NONE

    2003-07-01

    The aim of this summer school is to provide a set of extended and pedagogical lectures, on the major present-day topics in dynamical systems and statistical mechanics including applications. Some articles are dedicated to chaotic transport in plasma turbulence and to quantum chaos. This document gathers the summaries of some presentations.

  10. Optimal control theory for quantum-classical systems: Ehrenfest molecular dynamics based on time-dependent density-functional theory

    Castro, A; Gross, E K U

    2014-01-01

    We derive the fundamental equations of an optimal control theory for systems containing both quantum electrons and classical ions. The system is modeled with Ehrenfest dynamics, a non-adiabatic variant of molecular dynamics. The general formulation, that needs the fully correlated many-electron wavefunction, can be simplified by making use of time-dependent density-functional theory. In this case, the optimal control equations require some modifications that we will provide. The abstract general formulation is complemented with the simple example of the H 2 + molecule in the presence of a laser field. (paper)

  11. Bi-photon spectral correlation measurements from a silicon nanowire in the quantum and classical regimes

    Jizan, Iman; Helt, L. G.; Xiong, Chunle; Collins, Matthew J.; Choi, Duk-Yong; Joon Chae, Chang; Liscidini, Marco; Steel, M. J.; Eggleton, Benjamin J.; Clark, Alex S.

    2015-01-01

    The growing requirement for photon pairs with specific spectral correlations in quantum optics experiments has created a demand for fast, high resolution and accurate source characterisation. A promising tool for such characterisation uses classical stimulated processes, in which an additional seed laser stimulates photon generation yielding much higher count rates, as recently demonstrated for a χ(2) integrated source in A. Eckstein et al. Laser Photon. Rev. 8, L76 (2014). In this work we extend these results to χ(3) integrated sources, directly measuring for the first time the relation between spectral correlation measurements via stimulated and spontaneous four wave mixing in an integrated optical waveguide, a silicon nanowire. We directly confirm the speed-up due to higher count rates and demonstrate that this allows additional resolution to be gained when compared to traditional coincidence measurements without any increase in measurement time. As the pump pulse duration can influence the degree of spectral correlation, all of our measurements are taken for two different pump pulse widths. This allows us to confirm that the classical stimulated process correctly captures the degree of spectral correlation regardless of pump pulse duration, and cements its place as an essential characterisation method for the development of future quantum integrated devices. PMID:26218609

  12. Classical and quantum molecular dynamics in NMR spectra

    Szymański, Sławomir

    2018-01-01

    The book provides a detailed account of how condensed-phase molecular dynamics are reflected in the line shapes of NMR spectra. The theories establishing connections between random, time-dependent molecular processes and lineshape effects are exposed in depth. Special emphasis is placed on the theoretical aspects, involving in particular intermolecular processes in solution, and molecular symmetry issues. The Liouville super-operator formalism is briefly introduced and used wherever it is beneficial for the transparency of presentation. The proposed formal descriptions of the discussed problems are sufficiently detailed to be implemented on a computer. Practical applications of the theory in solid- and liquid-phase studies are illustrated with appropriate experimental examples, exposing the potential of the lineshape method in elucidating molecular dynamics NMR-observable molecular phenomena where quantization of the spatial nuclear degrees of freedom is crucial are addressed in the last part of the book. As ...

  13. Wigner's dynamical transition state theory in phase space : classical and quantum

    Waalkens, Holger; Schubert, Roman; Wiggins, Stephen

    We develop Wigner's approach to a dynamical transition state theory in phase space in both the classical and quantum mechanical settings. The key to our development is the construction of a normal form for describing the dynamics in the neighbourhood of a specific type of saddle point that governs

  14. Classical molecular dynamics simulation on the dynamical properties of H2 on silicene layer

    Casuyac Miqueas

    2016-01-01

    Full Text Available This study investigates the diffusion of hydrogen molecule physisorbed on the surface of silicene nanoribbon (SiNRusing the classical molecular dynamic (MD simulation in LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator. The interactions between silicon atoms are modeled using the modified Tersoff potential, the Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO potential for hydrogen – hydrogen interaction and the Lennard – Jones potential for the physisorbed H2 on SiNR. By varying the temperatures (60 K Δ 130 K, we observed that the Δxdisplacement of H2 on the surface SiNR shows a Brownian motion on a Lennard-Jones potential and a Gaussian probability distribution can be plotted describing the diffusion of H2. The calculated mean square displacement (MSD was approximately increasing in time and the activation energy barrier for diffusion has been found to be 43.23meV.

  15. Quantum dynamics for classical systems with applications of the number operator

    Bagarello, Fabio

    2013-01-01

    Mathematics is increasingly applied to classical problems in finance, biology, economics, and elsewhere. Quantum Dynamics for Classical Systems describes how quantum tools—the number operator in particular—can be used to create dynamical systems in which the variables are operator-valued functions and whose results explain the presented model. The book presents mathematical results and their applications to concrete systems and discusses the methods used, results obtained, and techniques developed for the proofs of the results. The central ideas of number operators are illuminated while avoiding excessive technicalities that are unnecessary for understanding and learning the various mathematical applications. The presented dynamical systems address a variety of contexts and offer clear analyses and explanations of concluded results. Additional features in Quantum Dynamics for Classical Systems include: Applications across diverse fields including stock markets and population migration as well as a uniqu...

  16. Three-stage classical molecular dynamics model for simulation of heavy-ion fusion

    Godre Subodh S.

    2015-01-01

    Full Text Available A three-stage Classical Molecular Dynamics (3S-CMD approach for heavy-ion fusion is developed. In this approach the Classical Rigid-Body Dynamics simulation for heavy-ion collision involving light deformed nucleus is initiated on their Rutherford trajectories at very large initial separation. Collision simulation is then followed by relaxation of the rigid-body constrains for one or both the colliding nuclei at distances close to the barrier when the trajectories of all the nucleons are obtained in a Classical Molecular Dynamics approach. This 3S-CMD approach explicitly takes into account not only the long range Coulomb reorientation of the deformed collision partner but also the internal vibrational excitations of one or both the nuclei at distances close to the barrier. The results of the dynamical simulation for 24Mg+208Pb collision show significant modification of the fusion barrier and calculated fusion cross sections due to internal excitations.

  17. Detecting subnetwork-level dynamic correlations.

    Yan, Yan; Qiu, Shangzhao; Jin, Zhuxuan; Gong, Sihong; Bai, Yun; Lu, Jianwei; Yu, Tianwei

    2017-01-15

    The biological regulatory system is highly dynamic. The correlations between many functionally related genes change over different biological conditions. Finding dynamic relations on the existing biological network may reveal important regulatory mechanisms. Currently no method is available to detect subnetwork-level dynamic correlations systematically on the genome-scale network. Two major issues hampered the development. The first is gene expression profiling data usually do not contain time course measurements to facilitate the analysis of dynamic relations, which can be partially addressed by using certain genes as indicators of biological conditions. Secondly, it is unclear how to effectively delineate subnetworks, and define dynamic relations between them. Here we propose a new method named LANDD (Liquid Association for Network Dynamics Detection) to find subnetworks that show substantial dynamic correlations, as defined by subnetwork A is concentrated with Liquid Association scouting genes for subnetwork B. The method produces easily interpretable results because of its focus on subnetworks that tend to comprise functionally related genes. Also, the collective behaviour of genes in a subnetwork is a much more reliable indicator of underlying biological conditions compared to using single genes as indicators. We conducted extensive simulations to validate the method's ability to detect subnetwork-level dynamic correlations. Using a real gene expression dataset and the human protein-protein interaction network, we demonstrate the method links subnetworks of distinct biological processes, with both confirmed relations and plausible new functional implications. We also found signal transduction pathways tend to show extensive dynamic relations with other functional groups. The R package is available at https://cran.r-project.org/web/packages/LANDD CONTACTS: yunba@pcom.edu, jwlu33@hotmail.com or tianwei.yu@emory.eduSupplementary information: Supplementary data

  18. Fractional dynamics using an ensemble of classical trajectories

    Sun, Zhaopeng; Dong, Hao; Zheng, Yujun

    2018-01-01

    A trajectory-based formulation for fractional dynamics is presented and the trajectories are generated deterministically. In this theoretical framework, we derive a new class of estimators in terms of confluent hypergeometric function (F11) to represent the Riesz fractional derivative. Using this method, the simulation of free and confined Lévy flight are in excellent agreement with the exact numerical and analytical results. In addition, the barrier crossing in a bistable potential driven by Lévy noise of index α is investigated. In phase space, the behavior of trajectories reveal the feature of Lévy flight in a better perspective.

  19. Quantum dynamics in transverse-field Ising models from classical networks

    Markus Schmitt, Markus Heyl

    2018-02-01

    Full Text Available The efficient representation of quantum many-body states with classical resources is a key challenge in quantum many-body theory. In this work we analytically construct classical networks for the description of the quantum dynamics in transverse-field Ising models that can be solved efficiently using Monte Carlo techniques. Our perturbative construction encodes time-evolved quantum states of spin-1/2 systems in a network of classical spins with local couplings and can be directly generalized to other spin systems and higher spins. Using this construction we compute the transient dynamics in one, two, and three dimensions including local observables, entanglement production, and Loschmidt amplitudes using Monte Carlo algorithms and demonstrate the accuracy of this approach by comparisons to exact results. We include a mapping to equivalent artificial neural networks, which were recently introduced to provide a universal structure for classical network wave functions.

  20. Quantum-classical transition in the electron dynamics of thin metal films

    Jasiak, R; Manfredi, G; Hervieux, P-A [Institut de Physique et Chimie des Materiaux, CNRS and Universite de Strasbourg, BP 43, F-67034 Strasbourg (France); Haefele, M [INRIA Nancy Grand-Est and Institut de Recherche en Mathematiques Avancees, 7 rue Rene Descartes, F-67084 Strasbourg (France)], E-mail: Giovanni.Manfredi@ipcms.u-strasbg.fr

    2009-06-15

    The quantum electrons dynamics in a thin metal film is studied numerically using the self-consistent Wigner-Poisson equations. The initial equilibrium is computed from the Kohn-Sham equations at finite temperature, and then mapped into the phase-space Wigner function. The time-dependent results are compared systematically with those obtained previously with a classical approach (Vlasov-Poisson equations). It is found that, for large excitations, the quantum and classical dynamics display the same low-frequency oscillations due to ballistic electrons bouncing back and forth on the film surfaces. However, below a certain excitation energy (roughly corresponding to one quantum of plasmon energy {Dirac_h}{omega}{sub p}), the quantum and classical results diverge, and the ballistic oscillations are no longer observed. These results provide an example of a quantum-classical transition that may be observed with current pump-probe experiments on thin metal films.

  1. Quantum-classical transition in the electron dynamics of thin metal films

    Jasiak, R; Manfredi, G; Hervieux, P-A; Haefele, M

    2009-01-01

    The quantum electrons dynamics in a thin metal film is studied numerically using the self-consistent Wigner-Poisson equations. The initial equilibrium is computed from the Kohn-Sham equations at finite temperature, and then mapped into the phase-space Wigner function. The time-dependent results are compared systematically with those obtained previously with a classical approach (Vlasov-Poisson equations). It is found that, for large excitations, the quantum and classical dynamics display the same low-frequency oscillations due to ballistic electrons bouncing back and forth on the film surfaces. However, below a certain excitation energy (roughly corresponding to one quantum of plasmon energy ℎω p ), the quantum and classical results diverge, and the ballistic oscillations are no longer observed. These results provide an example of a quantum-classical transition that may be observed with current pump-probe experiments on thin metal films.

  2. Quantum discord and classical correlation signatures of mobility edges in one-dimensional aperiodic single-electron systems

    Gong, Longyan; Zhu, Hao; Zhao, Shengmei; Cheng, Weiwen; Sheng, Yubo

    2012-01-01

    We investigate numerically the quantum discord and the classical correlation in a one-dimensional slowly varying potential model and a one-dimensional Soukoulis–Economou ones, respectively. There are well-defined mobility edges in the slowly varying potential model, while there are discrepancies on mobility edges in the Soukoulis–Economou ones. In the slowly varying potential model, we find that extended and localized states can be distinguished by both the quantum discord and the classical correlation. There are sharp transitions in the quantum discord and the classical correlation at mobility edges. Based on these, we study “mobility edges” in the Soukoulis–Economou model using the quantum discord and the classical correlation, which gives another perspectives for these “mobility edges”. All these provide us good quantities, i.e., the quantum discord and the classical correlation, to reflect mobility edges in these one-dimensional aperiodic single-electron systems. Moreover, our studies propose a consistent interpretation of the discrepancies between previous numerical results about the Soukoulis–Economou model. -- Highlights: ► Quantum discord and classical correlation can signal mobility edges in two models. ► An interpretation for mobility edges in the Soukoulis–Economou model is proposed. ► Quantum discord and classical correlation can reflect well localization properties.

  3. The Aharonov-Anandan phase of a classical dynamical system seen mathematically as a quantum dynamical system

    Segre, Gavriel

    2005-01-01

    It is shown that the non-adiabatic Hannay's angle of an integrable non-degenerate classical hamiltonian dynamical system may be related to the Aharonov-Anandan phase it develops when it is looked mathematically as a quantum dynamical system.

  4. Noise Induced Dissipation in Discrete-Time Classical and Quantum Dynamical Systems

    Wolowski, Lech

    2004-01-01

    We introduce a new characteristics of chaoticity of classical and quantum dynamical systems by defining the notion of the dissipation time which enables us to test how the system responds to the noise and in particular to measure the speed at which an initially closed, conservative system converges to the equilibrium when subjected to noisy (stochastic) perturbations. We prove fast dissipation result for classical Anosov systems and ...

  5. Gold, oil, and stocks: Dynamic correlations

    Baruník, Jozef; Kočenda, Evžen; Vácha, Lukáš

    2016-01-01

    Roč. 42, č. 1 (2016), s. 186-201 ISSN 1059-0560 R&D Projects: GA ČR GA14-24129S Institutional support: RVO:67985556 Keywords : Financial markets * Time-frequency dynamics * High-frequency data * Dynamic correlation * Financial crisis * Wavelets Subject RIV: AH - Economics Impact factor: 1.261, year: 2016 http://library.utia.cas.cz/separaty/2015/E/barunik-0449082.pdf

  6. Managing the spatial properties and photon correlations in squeezed non-classical twisted light

    Zakharov, R. V.; Tikhonova, O. V.

    2018-05-01

    Spatial photon correlations and mode content of the squeezed vacuum light generated in a system of two separated nonlinear crystals is investigated. The contribution of both the polar and azimuthal modes with non-zero orbital angular momentum is analyzed. The control and engineering of the spatial properties and degree of entanglement of the non-classical squeezed light by changing the distance between crystals and pump parameters is demonstrated. Methods for amplification of certain spatial modes and managing the output mode content and intensity profile of quantum twisted light are suggested.

  7. Classical dynamics of brane-world extended objects

    Vasilic, Milovan

    2010-01-01

    We make use of the universally valid stress-energy conservation law to study the motion of various branelike extended objects in a generic brane-world. Without specifying any particular action, we are able to derive the world-sheet equations that govern the dynamics of brane-world test branes. In particular, the brane-world test particles are shown to follow geodesics with respect to the brane-world induced metric. At the same time, the presence of extended objects is shown to influence the brane-world geometry. It is demonstrated that codimension-1 branes necessarily violate the brane-world smooth structure, while lower-dimensional branes violate the very continuity. In particular, the truly zero-size massive particles are shown not to exist in a continuous brane-world. As an example, static, axially symmetric membrane-world in 4d Minkowski background is analyzed.

  8. Discriminating strength: a bona fide measure of non-classical correlations

    Farace, A.; De Pasquale, A.; Rigovacca, L.; Giovannetti, V.

    2014-07-01

    A new measure of non-classical correlations is introduced and characterized. It tests the ability of using a state ρ of a composite system AB as a probe for a quantum illumination task (e.g. see Lloyd 2008 Science 321 1463), in which one is asked to remotely discriminate between the two following scenarios: (i) either nothing happens to the probe, or (ii) the subsystem A is transformed via a local unitary {{R}_{A}} whose properties are partially unspecified when producing ρ. This new measure can be seen as the discrete version of the recently introduced interferometric power measure (Girolami et al 2013 e-print arXiv:1309.1472) and, at least for the case in which A is a qubit, it is shown to coincide (up to an irrelevant scaling factor) with the local quantum uncertainty measure of Girolami, Tufarelli and Adesso (2013 Phys. Rev. Lett. 110 240402). Analytical expressions are derived which allow us to formally prove that, within the set of separable configurations, the maximum value of our non-classicality measure is achieved over the set of quantum-classical states (i.e. states ρ which admit a statistical unravelling where each element of the associated ensemble is distinguishable via local measures on B).

  9. Discriminating strength: a bona fide measure of non-classical correlations

    Farace, A; De Pasquale, A; Giovannetti, V [NEST, Scuola Normale Superiore and Istituto Nanoscienze-CNR, I-56126 Pisa (Italy); Rigovacca, L [Scuola Normale Superiore, I-56126 Pisa (Italy)

    2014-07-01

    A new measure of non-classical correlations is introduced and characterized. It tests the ability of using a state ρ of a composite system AB as a probe for a quantum illumination task (e.g. see Lloyd 2008 Science 321 1463), in which one is asked to remotely discriminate between the two following scenarios: (i) either nothing happens to the probe, or (ii) the subsystem A is transformed via a local unitary R{sub A} whose properties are partially unspecified when producing ρ. This new measure can be seen as the discrete version of the recently introduced interferometric power measure (Girolami et al 2013 e-print arXiv:1309.1472) and, at least for the case in which A is a qubit, it is shown to coincide (up to an irrelevant scaling factor) with the local quantum uncertainty measure of Girolami, Tufarelli and Adesso (2013 Phys. Rev. Lett. 110 240402). Analytical expressions are derived which allow us to formally prove that, within the set of separable configurations, the maximum value of our non-classicality measure is achieved over the set of quantum-classical states (i.e. states ρ which admit a statistical unravelling where each element of the associated ensemble is distinguishable via local measures on B). (paper)

  10. Discriminating strength: a bona fide measure of non-classical correlations

    Farace, A; De Pasquale, A; Giovannetti, V; Rigovacca, L

    2014-01-01

    A new measure of non-classical correlations is introduced and characterized. It tests the ability of using a state ρ of a composite system AB as a probe for a quantum illumination task (e.g. see Lloyd 2008 Science 321 1463), in which one is asked to remotely discriminate between the two following scenarios: (i) either nothing happens to the probe, or (ii) the subsystem A is transformed via a local unitary R A whose properties are partially unspecified when producing ρ. This new measure can be seen as the discrete version of the recently introduced interferometric power measure (Girolami et al 2013 e-print arXiv:1309.1472) and, at least for the case in which A is a qubit, it is shown to coincide (up to an irrelevant scaling factor) with the local quantum uncertainty measure of Girolami, Tufarelli and Adesso (2013 Phys. Rev. Lett. 110 240402). Analytical expressions are derived which allow us to formally prove that, within the set of separable configurations, the maximum value of our non-classicality measure is achieved over the set of quantum-classical states (i.e. states ρ which admit a statistical unravelling where each element of the associated ensemble is distinguishable via local measures on B). (paper)

  11. Dynamics in the quantum/classical limit based on selective use of the quantum potential

    Garashchuk, Sophya; Dell’Angelo, David; Rassolov, Vitaly A.

    2014-01-01

    A classical limit of quantum dynamics can be defined by compensation of the quantum potential in the time-dependent Schrödinger equation. The quantum potential is a non-local quantity, defined in the trajectory-based form of the Schrödinger equation, due to Madelung, de Broglie, and Bohm, which formally generates the quantum-mechanical features in dynamics. Selective inclusion of the quantum potential for the degrees of freedom deemed “quantum,” defines a hybrid quantum/classical dynamics, appropriate for molecular systems comprised of light and heavy nuclei. The wavefunction is associated with all of the nuclei, and the Ehrenfest, or mean-field, averaging of the force acting on the classical degrees of freedom, typical of the mixed quantum/classical methods, is avoided. The hybrid approach is used to examine evolution of light/heavy systems in the harmonic and double-well potentials, using conventional grid-based and approximate quantum-trajectory time propagation. The approximate quantum force is defined on spatial domains, which removes unphysical coupling of the wavefunction fragments corresponding to distinct classical channels or configurations. The quantum potential, associated with the quantum particle, generates forces acting on both quantum and classical particles to describe the backreaction

  12. Dynamics in the quantum/classical limit based on selective use of the quantum potential

    Garashchuk, Sophya, E-mail: garashchuk@sc.edu; Dell’Angelo, David; Rassolov, Vitaly A. [Department of Chemistry and Biochemistry, University of South Carolina, Columbia, South Carolina 29208 (United States)

    2014-12-21

    A classical limit of quantum dynamics can be defined by compensation of the quantum potential in the time-dependent Schrödinger equation. The quantum potential is a non-local quantity, defined in the trajectory-based form of the Schrödinger equation, due to Madelung, de Broglie, and Bohm, which formally generates the quantum-mechanical features in dynamics. Selective inclusion of the quantum potential for the degrees of freedom deemed “quantum,” defines a hybrid quantum/classical dynamics, appropriate for molecular systems comprised of light and heavy nuclei. The wavefunction is associated with all of the nuclei, and the Ehrenfest, or mean-field, averaging of the force acting on the classical degrees of freedom, typical of the mixed quantum/classical methods, is avoided. The hybrid approach is used to examine evolution of light/heavy systems in the harmonic and double-well potentials, using conventional grid-based and approximate quantum-trajectory time propagation. The approximate quantum force is defined on spatial domains, which removes unphysical coupling of the wavefunction fragments corresponding to distinct classical channels or configurations. The quantum potential, associated with the quantum particle, generates forces acting on both quantum and classical particles to describe the backreaction.

  13. Financialization, Crisis and Commodity Correlation Dynamics

    Annastiina Silvennoinen; Susan Thorp

    2010-01-01

    We study bi-variate conditional volatility and correlation dynamics for individual commodity futures and financial assets from May 1990-July 2009 using DSTCC-GARCH (Silvennoinen and Terasvirta 2009). These models allow correlation to vary smoothly between extreme states via transition functions driven by indicators of market conditions. Expected stock volatility and money manager open interest in futures markets are relevant transition variables. Results point to increasing integration betwee...

  14. Correlation Dynamics in East Asian Financial Markets

    Kuper, Gerard; Lestano, L

    2014-01-01

    This paper examines the dynamic relationship between stock returns and exchange rate changes using daily data from January 3, 1994 - September 27, 2013 for six East Asian countries: Indonesia, Malaysia, the Philippines, Singapore, South Korea and Thailand. We estimate conditional correlations using

  15. Quantum versus classical hyperfine-induced dynamics in a quantum dota)

    Coish, W. A.; Loss, Daniel; Yuzbashyan, E. A.; Altshuler, B. L.

    2007-04-01

    In this article we analyze spin dynamics for electrons confined to semiconductor quantum dots due to the contact hyperfine interaction. We compare mean-field (classical) evolution of an electron spin in the presence of a nuclear field with the exact quantum evolution for the special case of uniform hyperfine coupling constants. We find that (in this special case) the zero-magnetic-field dynamics due to the mean-field approximation and quantum evolution are similar. However, in a finite magnetic field, the quantum and classical solutions agree only up to a certain time scale t <τc, after which they differ markedly.

  16. On Kubo-Martin-Schwinger states of classical dynamical systems with the infinite-dimensional phase space

    Arsen'ev, A.A.

    1979-01-01

    Example of a classical dynamical system with the infinite-dimensional phase space, satisfying the analogue of the Kubo-Martin-Schwinger conditions for classical dynamics, is constructed explicitly. Connection between the system constructed and the Fock space dynamics is pointed out

  17. Young's moduli of carbon materials investigated by various classical molecular dynamics schemes

    Gayk, Florian; Ehrens, Julian; Heitmann, Tjark; Vorndamme, Patrick; Mrugalla, Andreas; Schnack, Jürgen

    2018-05-01

    For many applications classical carbon potentials together with classical molecular dynamics are employed to calculate structures and physical properties of such carbon-based materials where quantum mechanical methods fail either due to the excessive size, irregular structure or long-time dynamics. Although such potentials, as for instance implemented in LAMMPS, yield reasonably accurate bond lengths and angles for several carbon materials such as graphene, it is not clear how accurate they are in terms of mechanical properties such as for instance Young's moduli. We performed large-scale classical molecular dynamics investigations of three carbon-based materials using the various potentials implemented in LAMMPS as well as the EDIP potential of Marks. We show how the Young's moduli vary with classical potentials and compare to experimental results. Since classical descriptions of carbon are bound to be approximations it is not astonishing that different realizations yield differing results. One should therefore carefully check for which observables a certain potential is suited. Our aim is to contribute to such a clarification.

  18. A surprisingly simple correlation between the classical and quantum structural networks in liquid water

    Hamm, Peter; Fanourgakis, George S.; Xantheas, Sotiris S.

    2017-08-01

    Nuclear quantum effects in liquid water have profound implications for several of its macroscopic properties related to the structure, dynamics, spectroscopy, and transport. Although several of water's macroscopic properties can be reproduced by classical descriptions of the nuclei using interaction potentials effectively parameterized for a narrow range of its phase diagram, a proper account of the nuclear quantum effects is required to ensure that the underlying molecular interactions are transferable across a wide temperature range covering different regions of that diagram. When performing an analysis of the hydrogen-bonded structural networks in liquid water resulting from the classical (class) and quantum (qm) descriptions of the nuclei with two interaction potentials that are at the two opposite ends of the range in describing quantum effects, namely the flexible, pair-wise additive q-TIP4P/F, and the flexible, polarizable TTM3-F, we found that the (class) and (qm) results can be superimposed over the temperature range T = 250-350 K using a surprisingly simple, linear scaling of the two temperatures according to T(qm) = α T(class) + ΔT, where α = 0.99 and ΔT = -6 K for q-TIP4P/F and α = 1.24 and ΔT = -64 K for TTM3-F. This simple relationship suggests that the structural networks resulting from the quantum and classical treatment of the nuclei with those two very different interaction potentials are essentially similar to each other over this extended temperature range once a model-dependent linear temperature scaling law is applied.

  19. Quantum mean-field approximation for lattice quantum models: Truncating quantum correlations and retaining classical ones

    Malpetti, Daniele; Roscilde, Tommaso

    2017-02-01

    The mean-field approximation is at the heart of our understanding of complex systems, despite its fundamental limitation of completely neglecting correlations between the elementary constituents. In a recent work [Phys. Rev. Lett. 117, 130401 (2016), 10.1103/PhysRevLett.117.130401], we have shown that in quantum many-body systems at finite temperature, two-point correlations can be formally separated into a thermal part and a quantum part and that quantum correlations are generically found to decay exponentially at finite temperature, with a characteristic, temperature-dependent quantum coherence length. The existence of these two different forms of correlation in quantum many-body systems suggests the possibility of formulating an approximation, which affects quantum correlations only, without preventing the correct description of classical fluctuations at all length scales. Focusing on lattice boson and quantum Ising models, we make use of the path-integral formulation of quantum statistical mechanics to introduce such an approximation, which we dub quantum mean-field (QMF) approach, and which can be readily generalized to a cluster form (cluster QMF or cQMF). The cQMF approximation reduces to cluster mean-field theory at T =0 , while at any finite temperature it produces a family of systematically improved, semi-classical approximations to the quantum statistical mechanics of the lattice theory at hand. Contrary to standard MF approximations, the correct nature of thermal critical phenomena is captured by any cluster size. In the two exemplary cases of the two-dimensional quantum Ising model and of two-dimensional quantum rotors, we study systematically the convergence of the cQMF approximation towards the exact result, and show that the convergence is typically linear or sublinear in the boundary-to-bulk ratio of the clusters as T →0 , while it becomes faster than linear as T grows. These results pave the way towards the development of semiclassical numerical

  20. Rovibrational dynamics of the RbCs molecule in static electric fields. Classical study

    Arnaiz, Pedro F.; Iñarrea, Manuel [Área de Física, Universidad de la Rioja, E-26006 Logroño (Spain); Salas, J. Pablo, E-mail: josepablo.salas@unirioja.es [Área de Física, Universidad de la Rioja, E-26006 Logroño (Spain)

    2012-04-02

    We study the classical dynamics of the RbCs molecule in the presence of a static electric field. Under the Born–Oppenheimer approximation, we perform a rovibrational investigation which includes the interaction of the field with the molecular polarizability. The stability of the equilibrium points and the phase space structure of the system are explored in detail. We find that, for strong electric fields or for energies close to the dissociation threshold, the molecular polarizability causes relevant effects on the system dynamics. -- Highlights: ► We study the classical rovibrational dynamics of the alkali polar dimer RbCs. ► In the model we consider the interaction of the field with the molecular polarizability. ► The potential energy surface is studied depending on the electric field strength. ► Using surfaces of section we study the phase space structure. ► We find that the molecular polarizability causes relevant effects on the system dynamics.

  1. Rovibrational dynamics of the RbCs molecule in static electric fields. Classical study

    Arnaiz, Pedro F.; Iñarrea, Manuel; Salas, J. Pablo

    2012-01-01

    We study the classical dynamics of the RbCs molecule in the presence of a static electric field. Under the Born–Oppenheimer approximation, we perform a rovibrational investigation which includes the interaction of the field with the molecular polarizability. The stability of the equilibrium points and the phase space structure of the system are explored in detail. We find that, for strong electric fields or for energies close to the dissociation threshold, the molecular polarizability causes relevant effects on the system dynamics. -- Highlights: ► We study the classical rovibrational dynamics of the alkali polar dimer RbCs. ► In the model we consider the interaction of the field with the molecular polarizability. ► The potential energy surface is studied depending on the electric field strength. ► Using surfaces of section we study the phase space structure. ► We find that the molecular polarizability causes relevant effects on the system dynamics.

  2. CONTIN XPCS: Software for Inverse Transform Analysis of X-Ray Photon Correlation Spectroscopy Dynamics.

    Andrews, Ross N; Narayanan, Suresh; Zhang, Fan; Kuzmenko, Ivan; Ilavsky, Jan

    2018-02-01

    X-ray photon correlation spectroscopy (XPCS) and dynamic light scattering (DLS) both reveal dynamics using coherent scattering, but X-rays permit investigating of dynamics in a much more diverse array of materials. Heterogeneous dynamics occur in many such materials, and we showed how classic tools employed in analysis of heterogeneous DLS dynamics extend to XPCS, revealing additional information that conventional Kohlrausch exponential fitting obscures. This work presents the software implementation of inverse transform analysis of XPCS data called CONTIN XPCS, an extension of traditional CONTIN that accommodates dynamics encountered in equilibrium XPCS measurements.

  3. Analytical Solution of Nonlinear Problems in Classical Dynamics by Means of Lagrange-Ham

    Kimiaeifar, Amin; Mahdavi, S. H; Rabbani, A.

    2011-01-01

    In this work, a powerful analytical method, called Homotopy Analysis Methods (HAM) is coupled with Lagrange method to obtain the exact solution for nonlinear problems in classic dynamics. In this work, the governing equations are obtained by using Lagrange method, and then the nonlinear governing...

  4. Comparative classical and 'ab initio' molecular dynamics study of molten and glassy germanium dioxide

    Hawlitzky, M; Horbach, J; Binder, K; Ispas, S; Krack, M

    2008-01-01

    A molecular dynamics (MD) study of the static and dynamic properties of molten and glassy germanium dioxide is presented. The interactions between the atoms are modeled by the classical pair potential proposed by Oeffner and Elliott (OE) (1998 Phys. Rev. B 58 14791). We compare our results to experiments and previous simulations. In addition, an 'ab initio' method, the so-called Car-Parrinello molecular dynamics (CPMD), is applied to check the accuracy of the structural properties, as obtained by the classical MD simulations with the OE potential. As in a similar study for SiO 2 , the structure predicted by CPMD is only slightly softer than that resulting from the classical MD. In contrast to earlier simulations, both the static structure and dynamic properties are in very good agreement with pertinent experimental data. MD simulations with the OE potential are also used to study the relaxation dynamics. As previously found for SiO 2 , for high temperatures the dynamics of molten GeO 2 is compatible with a description in terms of mode coupling theory

  5. Photon correlation spectroscopy of classical and non-classical light fields and its debt to Glauber and Harvard

    Pike, E.R.

    1985-01-01

    The Union Gikon Company of Japan has designed their new photon-correlation spectrometer to the outside world with the aid of a number of Japanese Universities and Industrial Research Laboratories. It comes with a list of some two dozen Japanese Institutions who have been using it successfully since its recent launch in their home country. The cost of the system is some $60,000 and it will no doubt, find its place in the market alongside existing well-known photon correlation systems such as those from Brookhaven Instruments Corporation, Hiac Royco, Coulter and Malvern Instruments. Although they may be used for other purposes, the main application of the instruments is the measurement of sizes of submicron particles such as proteins, enzymes, viruses, polymers and numerous other macro-molecular substances. A topical proposal, for example, is the detection of the immunological reactions of the AIDS virus. Photon correlation spectroscopy has become an important technique in modern laboratory practice

  6. The classical correlation limits the ability of the measurement-induced average coherence

    Zhang, Jun; Yang, Si-Ren; Zhang, Yang; Yu, Chang-Shui

    2017-04-01

    Coherence is the most fundamental quantum feature in quantum mechanics. For a bipartite quantum state, if a measurement is performed on one party, the other party, based on the measurement outcomes, will collapse to a corresponding state with some probability and hence gain the average coherence. It is shown that the average coherence is not less than the coherence of its reduced density matrix. In particular, it is very surprising that the extra average coherence (and the maximal extra average coherence with all the possible measurements taken into account) is upper bounded by the classical correlation of the bipartite state instead of the quantum correlation. We also find the sufficient and necessary condition for the null maximal extra average coherence. Some examples demonstrate the relation and, moreover, show that quantum correlation is neither sufficient nor necessary for the nonzero extra average coherence within a given measurement. In addition, the similar conclusions are drawn for both the basis-dependent and the basis-free coherence measure.

  7. Quantum–classical correspondence in chaotic dynamics of laser-driven atoms

    Prants, S V

    2017-01-01

    This paper is a review article on some aspects of quantum–classical correspondence in chaotic dynamics of cold atoms interacting with a standing-wave laser field forming an optical lattice. The problem is treated from both (semi)classical and quantum points of view. In both approaches, the interaction of an atomic electic dipole with the laser field is treated quantum mechanically. Translational motion is described, at first, classically (atoms are considered to be point-like objects) and then quantum mechanically as a propagation of matter waves. Semiclassical equations of motion are shown to be chaotic in the sense of classical dynamical chaos. Point-like atoms in an absolutely deterministic and rigid optical lattice can move in a random-like manner demonstrating a chaotic walking with typical features of classical chaos. This behavior is explained by random-like ‘jumps’ of one of the atomic internal variable when atoms cross nodes of the standing wave and occurs in a specific range of the atom-field detuning. When treating atoms as matter waves, we show that they can make nonadiabatic transitions when crossing the standing-wave nodes. The point is that atomic wave packets split at each node in the same range of the atom-field detuning where the classical chaos occurs. The key point is that the squared amplitude of those semiclassical ‘jumps’ equal to the quantum Landau–Zener parameter which defines the probability of nonadiabatic transitions at the nodes. Nonadiabatic atomic wave packets are much more complicated compared to adiabatic ones and may be called chaotic in this sense. A few possible experiments to observe some manifestations of classical and quantum chaos with cold atoms in horizontal and vertical optical lattices are proposed and discussed. (paper)

  8. Dynamics of Correlation Structure in Stock Market

    Maman Abdurachman Djauhari

    2014-01-01

    Full Text Available In this paper a correction factor for Jennrich’s statistic is introduced in order to be able not only to test the stability of correlation structure, but also to identify the time windows where the instability occurs. If Jennrich’s statistic is only to test the stability of correlation structure along predetermined non-overlapping time windows, the corrected statistic provides us with the history of correlation structure dynamics from time window to time window. A graphical representation will be provided to visualize that history. This information is necessary to make further analysis about, for example, the change of topological properties of minimal spanning tree. An example using NYSE data will illustrate its advantages.

  9. On the classical dynamics of charges in non-commutative QED

    Fatollahi, A.H.; Mohammadzadeh, H.

    2004-01-01

    Following Wong's approach to formulating the classical dynamics of charged particles in non-Abelian gauge theories, we derive the classical equations of motion of a charged particle in U(1) gauge theory on non-commutative space, the so-called non-commutative QED. In the present use of the procedure, it is observed that the definition of the mechanical momenta should be modified. The derived equations of motion manifest the previous statement about the dipole behavior of the charges in non-commutative space. (orig.)

  10. Indications of de Sitter spacetime from classical sequential growth dynamics of causal sets

    Ahmed, Maqbool; Rideout, David

    2010-01-01

    A large class of the dynamical laws for causal sets described by a classical process of sequential growth yields a cyclic universe, whose cycles of expansion and contraction are punctuated by single 'origin elements' of the causal set. We present evidence that the effective dynamics of the immediate future of one of these origin elements, within the context of the sequential growth dynamics, yields an initial period of de Sitter-like exponential expansion, and argue that the resulting picture has many attractive features as a model of the early universe, with the potential to solve some of the standard model puzzles without any fine-tuning.

  11. Asymptotic behavior of correlation functions for electric potential and field fluctuations in a classical one-component plasma

    Suttorp, L.G.

    1992-01-01

    The correlations of the electric potential fluctuations in a classical one-component plasma are studied for large distances between the observation points. The two-point correlation function for these fluctuations is known to decay slowly for large distances, even if exponential clustering holds for

  12. Gauge fixing and classical dynamical r-matrices in (2+1)-gravity

    Schoenfeld, Torsten

    2012-01-01

    We apply the Dirac gauge fixing procedure to the combinatorial description of the moduli space of flat ISO(2,1)-connections. This is motivated by two goals: one originates from physics while the other is of a mathematical nature. The first goal is to investigate the application of gauge fixing in Lorentzian (2+1)-gravity with vanishing cosmological constant, whose phase space is closely related to the moduli space of flat ISO(2,1)-connections. To this end, we first show that specifying gauge fixing conditions amounts to introducing an observer into the theory. Then we determine explicit expressions for the Dirac brackets of specific sets of gauge fixing conditions and give a physical interpretation of the results in terms of the geometry of spacetimes and their effective symmetries. To investigate the mathematical structures underlying the Dirac gauge fixing procedure we then consider general gauge fixing conditions. We first show that the resulting Dirac brackets are in one-to-one correspondence with solutions of the classical dynamical Yang-Baxter equation. We then analyze the relation between the Dirac brackets associated with two different sets of gauge fixing conditions. We find that this relation is given by the action of certain dynamical Poincare transformations which generalize the gauge transformations of classical dynamical r-matrices. Using these transformations, we give a classification of all resulting Dirac brackets and the associated solutions of the classical dynamical Yang-Baxter equation.

  13. Gauge fixing and classical dynamical r-matrices in (2+1)-gravity

    Schoenfeld, Torsten

    2012-11-20

    We apply the Dirac gauge fixing procedure to the combinatorial description of the moduli space of flat ISO(2,1)-connections. This is motivated by two goals: one originates from physics while the other is of a mathematical nature. The first goal is to investigate the application of gauge fixing in Lorentzian (2+1)-gravity with vanishing cosmological constant, whose phase space is closely related to the moduli space of flat ISO(2,1)-connections. To this end, we first show that specifying gauge fixing conditions amounts to introducing an observer into the theory. Then we determine explicit expressions for the Dirac brackets of specific sets of gauge fixing conditions and give a physical interpretation of the results in terms of the geometry of spacetimes and their effective symmetries. To investigate the mathematical structures underlying the Dirac gauge fixing procedure we then consider general gauge fixing conditions. We first show that the resulting Dirac brackets are in one-to-one correspondence with solutions of the classical dynamical Yang-Baxter equation. We then analyze the relation between the Dirac brackets associated with two different sets of gauge fixing conditions. We find that this relation is given by the action of certain dynamical Poincare transformations which generalize the gauge transformations of classical dynamical r-matrices. Using these transformations, we give a classification of all resulting Dirac brackets and the associated solutions of the classical dynamical Yang-Baxter equation.

  14. Recent Advances and Perspectives on Nonadiabatic Mixed Quantum-Classical Dynamics.

    Crespo-Otero, Rachel; Barbatti, Mario

    2018-05-16

    Nonadiabatic mixed quantum-classical (NA-MQC) dynamics methods form a class of computational theoretical approaches in quantum chemistry tailored to investigate the time evolution of nonadiabatic phenomena in molecules and supramolecular assemblies. NA-MQC is characterized by a partition of the molecular system into two subsystems: one to be treated quantum mechanically (usually but not restricted to electrons) and another to be dealt with classically (nuclei). The two subsystems are connected through nonadiabatic couplings terms to enforce self-consistency. A local approximation underlies the classical subsystem, implying that direct dynamics can be simulated, without needing precomputed potential energy surfaces. The NA-MQC split allows reducing computational costs, enabling the treatment of realistic molecular systems in diverse fields. Starting from the three most well-established methods-mean-field Ehrenfest, trajectory surface hopping, and multiple spawning-this review focuses on the NA-MQC dynamics methods and programs developed in the last 10 years. It stresses the relations between approaches and their domains of application. The electronic structure methods most commonly used together with NA-MQC dynamics are reviewed as well. The accuracy and precision of NA-MQC simulations are critically discussed, and general guidelines to choose an adequate method for each application are delivered.

  15. High-resolution CT with histopathological correlates of the classic metaphyseal lesion of infant abuse

    Tsai, Andy; Kleinman, Paul K. [Boston Children' s Hospital, Department of Radiology, Boston, MA (United States); McDonald, Anna G. [Office of the Chief Medical Examiner, Boston, MA (United States); Rosenberg, Andrew E. [University of Miami Hospital, Department of Pathology, Miami, FL (United States); Gupta, Rajiv [Massachusetts General Hospital, Department of Radiology, Boston, MA (United States)

    2014-02-15

    The classic metaphyseal lesion (CML) is a common high specificity indicator of infant abuse and its imaging features have been correlated histopathologically in infant fatalities. High-resolution CT imaging and histologic correlates were employed to (1) characterize the normal infant anatomy surrounding the chondro-osseous junction, and (2) confirm the 3-D model of the CML previously inferred from planar radiography and histopathology. Long bone specimens from 5 fatally abused infants, whose skeletal survey showed definite or suspected CMLs, were studied postmortem. After skeletal survey, selected specimens were resected and imaged with high-resolution digital radiography. They were then scanned with micro-CT (isotropic resolution of 45 μm{sup 3}) or with high-resolution flat-panel CT (isotropic resolutions of 200 μm{sup 3}). Visualization of the bony structures was carried out using image enhancement, segmentation and isosurface extraction, together with volume rendering and multiplanar reformatting. These findings were then correlated with histopathology. Study of normal infant bone clarifies the 3-D morphology of the subperiosteal bone collar (SPBC) and the radiographic zone of provisional calcification (ZPC). Studies on specimens with CML confirm that this lesion is a fracture extending in a planar fashion through the metaphysis, separating a mineralized fragment. This disk-like mineralized fragment has two components: (1) a thick peripheral component encompassing the SPBC; and (2) a thin central component comprised predominantly of the radiologic ZPC. By manipulating the 3-D model, the varying appearances of the CML are displayed. High-resolution CT coupled with histopathology provides elucidation of the morphology of the CML, a strong indicator of infant abuse. This new information may prove useful in assessing the biomechanical factors that produce this strong indicator of abusive assaults in infants. (orig.)

  16. High-resolution CT with histopathological correlates of the classic metaphyseal lesion of infant abuse

    Tsai, Andy; Kleinman, Paul K.; McDonald, Anna G.; Rosenberg, Andrew E.; Gupta, Rajiv

    2014-01-01

    The classic metaphyseal lesion (CML) is a common high specificity indicator of infant abuse and its imaging features have been correlated histopathologically in infant fatalities. High-resolution CT imaging and histologic correlates were employed to (1) characterize the normal infant anatomy surrounding the chondro-osseous junction, and (2) confirm the 3-D model of the CML previously inferred from planar radiography and histopathology. Long bone specimens from 5 fatally abused infants, whose skeletal survey showed definite or suspected CMLs, were studied postmortem. After skeletal survey, selected specimens were resected and imaged with high-resolution digital radiography. They were then scanned with micro-CT (isotropic resolution of 45 μm 3 ) or with high-resolution flat-panel CT (isotropic resolutions of 200 μm 3 ). Visualization of the bony structures was carried out using image enhancement, segmentation and isosurface extraction, together with volume rendering and multiplanar reformatting. These findings were then correlated with histopathology. Study of normal infant bone clarifies the 3-D morphology of the subperiosteal bone collar (SPBC) and the radiographic zone of provisional calcification (ZPC). Studies on specimens with CML confirm that this lesion is a fracture extending in a planar fashion through the metaphysis, separating a mineralized fragment. This disk-like mineralized fragment has two components: (1) a thick peripheral component encompassing the SPBC; and (2) a thin central component comprised predominantly of the radiologic ZPC. By manipulating the 3-D model, the varying appearances of the CML are displayed. High-resolution CT coupled with histopathology provides elucidation of the morphology of the CML, a strong indicator of infant abuse. This new information may prove useful in assessing the biomechanical factors that produce this strong indicator of abusive assaults in infants. (orig.)

  17. An alternative phase-space distribution to sample initial conditions for classical dynamics simulations

    Garcia-Vela, A.

    2002-01-01

    A new quantum-type phase-space distribution is proposed in order to sample initial conditions for classical trajectory simulations. The phase-space distribution is obtained as the modulus of a quantum phase-space state of the system, defined as the direct product of the coordinate and momentum representations of the quantum initial state. The distribution is tested by sampling initial conditions which reproduce the initial state of the Ar-HCl cluster prepared by ultraviolet excitation, and by simulating the photodissociation dynamics by classical trajectories. The results are compared with those of a wave packet calculation, and with a classical simulation using an initial phase-space distribution recently suggested. A better agreement is found between the classical and the quantum predictions with the present phase-space distribution, as compared with the previous one. This improvement is attributed to the fact that the phase-space distribution propagated classically in this work resembles more closely the shape of the wave packet propagated quantum mechanically

  18. Correlated Levy Noise in Linear Dynamical Systems

    Srokowski, T.

    2011-01-01

    Linear dynamical systems, driven by a non-white noise which has the Levy distribution, are analysed. Noise is modelled by a specific stochastic process which is defined by the Langevin equation with a linear force and the Levy distributed symmetric white noise. Correlation properties of the process are discussed. The Fokker-Planck equation driven by that noise is solved. Distributions have the Levy shape and their width, for a given time, is smaller than for processes in the white noise limit. Applicability of the adiabatic approximation in the case of the linear force is discussed. (author)

  19. Protocol for classical molecular dynamics simulations of nano-junctions in solution

    Gkionis, Konstantinos; Rungger, Ivan; Sanvito, Stefano; Schwingenschlö gl, Udo

    2012-01-01

    Modeling of nanoscale electronic devices in water requires the evaluation of the transport properties averaged over the possible configurations of the solvent. They can be obtained from classical molecular dynamics for water confined in the device. A series of classical molecular dynamics simulations is performed to establish a methodology for estimating the average number of water molecules N confined between two static and semi-infinite goldelectrodes. Variations in key parameters of the simulations, as well as simulations with non-static infinite goldsurfaces of constant area and with anisotropically fluctuating cell dimensions lead to less than 1% discrepancies in the calculated N. Our approach is then applied to a carbon nanotube placed between the goldelectrodes. The atomic density profile along the axis separating the slabs shows the typical pattern of confined liquids, irrespective of the presence of the nanotube, while parallel to the slabs the nanotube perturbs the obtained profile.

  20. Classical and quantum dynamics of a kicked relativistic particle in a box

    Yusupov, J. R.; Otajanov, D. M.; Eshniyazov, V. E.; Matrasulov, D. U.

    2018-03-01

    We study classical and quantum dynamics of a kicked relativistic particle confined in a one dimensional box. It is found that in classical case for chaotic motion the average kinetic energy grows in time, while for mixed regime the growth is suppressed. However, in case of regular motion energy fluctuates around certain value. Quantum dynamics is treated by solving the time-dependent Dirac equation with delta-kicking potential, whose exact solution is obtained for single kicking period. In quantum case, depending on the values of the kicking parameters, the average kinetic energy can be quasi periodic, or fluctuating around some value. Particle transport is studied by considering spatio-temporal evolution of the Gaussian wave packet and by analyzing the trembling motion.

  1. Protocol for classical molecular dynamics simulations of nano-junctions in solution

    Gkionis, Konstantinos

    2012-10-19

    Modeling of nanoscale electronic devices in water requires the evaluation of the transport properties averaged over the possible configurations of the solvent. They can be obtained from classical molecular dynamics for water confined in the device. A series of classical molecular dynamics simulations is performed to establish a methodology for estimating the average number of water molecules N confined between two static and semi-infinite goldelectrodes. Variations in key parameters of the simulations, as well as simulations with non-static infinite goldsurfaces of constant area and with anisotropically fluctuating cell dimensions lead to less than 1% discrepancies in the calculated N. Our approach is then applied to a carbon nanotube placed between the goldelectrodes. The atomic density profile along the axis separating the slabs shows the typical pattern of confined liquids, irrespective of the presence of the nanotube, while parallel to the slabs the nanotube perturbs the obtained profile.

  2. Socio-Cultural Dynamics of Education in the Context of the Post-Non-Classical Science

    V. A. Ignatova

    2012-01-01

    Full Text Available The paper deals with the interrelations between society, education and culture. Using the comparative analysis of classical approaches to defining the above spheres, the author comes to conclusion that the nature of socio-cultural processes can be explored and described most consistently by applying comprehensive models of the post-non-classical science and considering civilization, education and culture in the context of the unified dynamic flow of socio-cultural genesis. The research investigates the dialectics of socio-cultural processes in the light of systematic synergetic approach, the advancing role of education in socio-cultural dynamics being revealed and substantiated. The author emphasizes its inevitably rising priority due to sustained development of civilization bringing about the new environmentally-oriented meta-culture.The obtained results can be used in pedagogic research methodology, designing and modeling the educational process, its content, technology and organization. 

  3. Stopping dynamics of ions passing through correlated honeycomb clusters

    Balzer, Karsten; Schlünzen, Niclas; Bonitz, Michael

    2016-12-01

    A combined nonequilibrium Green functions-Ehrenfest dynamics approach is developed that allows for a time-dependent study of the energy loss of a charged particle penetrating a strongly correlated system at zero and finite temperatures. Numerical results are presented for finite inhomogeneous two-dimensional Fermi-Hubbard models, where the many-electron dynamics in the target are treated fully quantum mechanically and the motion of the projectile is treated classically. The simulations are based on the solution of the two-time Dyson (Keldysh-Kadanoff-Baym) equations using the second-order Born, third-order, and T -matrix approximations of the self-energy. As application, we consider protons and helium nuclei with a kinetic energy between 1 and 500 keV/u passing through planar fragments of the two-dimensional honeycomb lattice and, in particular, examine the influence of electron-electron correlations on the energy exchange between projectile and electron system. We investigate the time dependence of the projectile's kinetic energy (stopping power), the electron density, the double occupancy, and the photoemission spectrum. Finally, we show that, for a suitable choice of the Hubbard model parameters, the results for the stopping power are in fair agreement with ab initio simulations for particle irradiation of single-layer graphene.

  4. Classical and macroquantum dynamics of charged particles in a magnetic field

    Varma, R.K.

    2003-01-01

    The investigations relating to the dynamics of charged particles in a magnetic field carried out over more than 40 years have been reviewed with special reference to the problem of nonadiabaticity due to field inhomogeneity, and time dependence. A detailed overview is presented of the standard approaches to one of the main problems namely the determination of the residence times of charged particles in an adiabatic magnetic trap which involves nonadiabaticity in a crucial way. In a major departure from the standard approach, a new paradigm described here as 'macroquantum dynamics' was advanced by the author to address the problem of residence times. The evolution and development of this new paradigm is next presented as the main focus of the review. This consists of a probability amplitude Schroedinger-like formalism for the classical macrodomain, which has been shown to be a description of the system in the correspondence limit of large Landau quantum numbers. It is demonstrated that this represents a remarkable persistence of matter wave behaviour well into the classical macrodomain, leading to unexpected experimental consequences. Experimental results confirming some of the spectacular predictions of this formalism are presented. These refer to the existence of macroscopic matter wave interference phenomena and the observation of the curl-free vector potential a la Aharonov-Bohm in the macrodomain. The problem of the nonadiabatic leakage of particles from an adiabatic trap takes the appearance here of the quantum-like tunneling of the adiabatic potential. The multiplicity of residence times predicted by the set of Schroedinger-like equations have been well confirmed by experiments. A critical comparison is finally presented of the classical vs. macroquantum description of the system in the macrodomain. The new paradigm thus represents an entirely new and unexpected manifestation of quantum dynamics in the classical macrodomain

  5. Canine classical seminoma: a specific malignant type with human classifications is highly correlated with tumor angiogenesis

    Kim, Jong-Hyuk; Yu, Chi-Ho; Yhee, Ji-Young; Im, Keum-Soon; Kim, Na-Hyun; Sur, Jung-Hyang

    2010-01-01

    Human seminoma is classified as classical seminoma (SE) and spermatocytic seminoma (SS). Human SE is known to be more malignant and metastasizing more frequently than SS. Tumor angiogenesis is highly related with tumor progression and metastasis, with microvessel density (MVD) being an important parameter of metastatic potential. Canine seminoma is not yet well-established as SE or SS type including correlation with angiogenesis. We classified canine SE and SS, and then compared them to tumor associated vessels. Twenty-three cases of canine seminomas (2 intratubular, 9 diffuse, and 12 intratubular/diffuse seminomas showing both intratubular and diffuse patterns) were classified as SE or SS by immunohistochemistry (IHC) using monoclonal antibody against PLAP and by PAS stain. The histopathological data were then compared to see if there was a correlation with SE or SS. Angiogenesis of seminomas were evaluated by immunohistochemical assay using polyclonal antibody against Von Willebrand factor (vWF) and by calculating the means of MVD, vessels area and perimeters using computerized image analysis. Statistical Package for Social Sciences (SPSS) program was used for various statistical analyses. The numbers of PLAP+/PAS+ canine SEs were 8/23 (34.8%) and PLAP-/PAS- SSs were 15/23 (61.2%). All SE cases (8/8, 100%) were intratubular/diffuse types. SS types included 2 intratubular (2/15, 13.3%), 9 diffuse (9/15, 60%), and 4 intratubular/diffuse (4/15, 26.7%) types. MVD and vascular parameters in SEs were significantly higher than in SSs, showing the highest value in the intratubular/diffuse type. Seminomas observed with neoplastic cells invasion of vessels presented higher perimeter and area values than seminomas without conformed neoplastic cells invasion. In this study, we demonstrated a positive relationship between canine SE and tumor angiogenesis. Furthermore, we also showed that a tumor cells invasion of vessels were a correlated vascular parameter. Although

  6. Canine classical seminoma: a specific malignant type with human classifications is highly correlated with tumor angiogenesis

    Kim Jong-Hyuk

    2010-05-01

    Full Text Available Abstract Background Human seminoma is classified as classical seminoma (SE and spermatocytic seminoma (SS. Human SE is known to be more malignant and metastasizing more frequently than SS. Tumor angiogenesis is highly related with tumor progression and metastasis, with microvessel density (MVD being an important parameter of metastatic potential. Canine seminoma is not yet well-established as SE or SS type including correlation with angiogenesis. We classified canine SE and SS, and then compared them to tumor associated vessels. Methods Twenty-three cases of canine seminomas (2 intratubular, 9 diffuse, and 12 intratubular/diffuse seminomas showing both intratubular and diffuse patterns were classified as SE or SS by immunohistochemistry (IHC using monoclonal antibody against PLAP and by PAS stain. The histopathological data were then compared to see if there was a correlation with SE or SS. Angiogenesis of seminomas were evaluated by immunohistochemical assay using polyclonal antibody against Von Willebrand factor (vWF and by calculating the means of MVD, vessels area and perimeters using computerized image analysis. Statistical Package for Social Sciences (SPSS program was used for various statistical analyses. Results The numbers of PLAP+/PAS+ canine SEs were 8/23 (34.8% and PLAP-/PAS- SSs were 15/23 (61.2%. All SE cases (8/8, 100% were intratubular/diffuse types. SS types included 2 intratubular (2/15, 13.3%, 9 diffuse (9/15, 60%, and 4 intratubular/diffuse (4/15, 26.7% types. MVD and vascular parameters in SEs were significantly higher than in SSs, showing the highest value in the intratubular/diffuse type. Seminomas observed with neoplastic cells invasion of vessels presented higher perimeter and area values than seminomas without conformed neoplastic cells invasion. Conclusion In this study, we demonstrated a positive relationship between canine SE and tumor angiogenesis. Furthermore, we also showed that a tumor cells invasion of vessels

  7. Wigner's dynamical transition state theory in phase space: classical and quantum

    Waalkens, Holger; Schubert, Roman; Wiggins, Stephen

    2008-01-01

    We develop Wigner's approach to a dynamical transition state theory in phase space in both the classical and quantum mechanical settings. The key to our development is the construction of a normal form for describing the dynamics in the neighbourhood of a specific type of saddle point that governs the evolution from reactants to products in high dimensional systems. In the classical case this is the standard Poincaré–Birkhoff normal form. In the quantum case we develop a normal form based on the Weyl calculus and an explicit algorithm for computing this quantum normal form. The classical normal form allows us to discover and compute the phase space structures that govern classical reaction dynamics. From this knowledge we are able to provide a direct construction of an energy dependent dividing surface in phase space having the properties that trajectories do not locally 're-cross' the surface and the directional flux across the surface is minimal. Using this, we are able to give a formula for the directional flux through the dividing surface that goes beyond the harmonic approximation. We relate this construction to the flux–flux autocorrelation function which is a standard ingredient in the expression for the reaction rate in the chemistry community. We also give a classical mechanical interpretation of the activated complex as a normally hyperbolic invariant manifold (NHIM), and further describe the structure of the NHIM. The quantum normal form provides us with an efficient algorithm to compute quantum reaction rates and we relate this algorithm to the quantum version of the flux–flux autocorrelation function formalism. The significance of the classical phase space structures for the quantum mechanics of reactions is elucidated by studying the phase space distribution of scattering states. The quantum normal form also provides an efficient way of computing Gamov–Siegert resonances. We relate these resonances to the lifetimes of the quantum activated

  8. Insights into structural and dynamical features of water at halloysite interfaces probed by DFT and classical molecular dynamics simulations.

    Presti, Davide; Pedone, Alfonso; Mancini, Giordano; Duce, Celia; Tiné, Maria Rosaria; Barone, Vincenzo

    2016-01-21

    Density functional theory calculations and classical molecular dynamics simulations have been used to investigate the structure and dynamics of water molecules on kaolinite surfaces and confined in the interlayer of a halloysite model of nanometric dimension. The first technique allowed us to accurately describe the structure of the tetrahedral-octahedral slab of kaolinite in vacuum and in interaction with water molecules and to assess the performance of two widely employed empirical force fields to model water/clay interfaces. Classical molecular dynamics simulations were used to study the hydrogen bond network structure and dynamics of water adsorbed on kaolinite surfaces and confined in the halloysite interlayer. The results are in nice agreement with the few experimental data available in the literature, showing a pronounced ordering and reduced mobility of water molecules at the hydrophilic octahedral surfaces of kaolinite and confined in the halloysite interlayer, with respect to water interacting with the hydrophobic tetrahedral surfaces and in the bulk. Finally, this investigation provides new atomistic insights into the structural and dynamical properties of water-clay interfaces, which are of fundamental importance for both natural processes and industrial applications.

  9. Classical molecular dynamics simulation of weakly-bound projectile heavy-ion reactions

    Morker Mitul R.

    2015-01-01

    Full Text Available A 3-body classical molecular dynamics approach for heavy-ion reactions involving weakly bound projectiles is developed. In this approach a weakly bound projectile is constructed as a two-body cluster of the constituent tightly bound nuclei in a configuration corresponding to the observed breakup energy. This 3-body system with their individual nucleon configuration in their ground state is dynamically evolved for given initial conditions using the three-stage classical molecular dynamics approach (3S-CMD. Various levels of rigidbody constraints on the projectile constituents and the target are considered at appropriate stages. This 3-dimensional approach explicitly takes into account not only the long range Coulomb reorientation of the deformed collision partner but internal excitations and breakup probabilities at distances close to the barrier also. Dynamical simulations of 6Li+209Bi show all the possible reaction mechanism like complete fusion, incomplete fusion, scattering and breakup scattering. Complete fusion cross sections of 6Li+209Bi and 7Li+209Bi reactions are calculated in this approach with systematic relaxations of the rigid-body constraints on one or more constituent nuclei.

  10. Quantum dynamics simulation of a small quantum system embedded in a classical environment

    Berendsen, H.J.C.; Mavri, J.; Mavri, J.

    1996-01-01

    The authors wish to consider quantum-dynamical processes that are not restricted to motion on a ground state Born-Oppenheimer surface, but may involve transitions between states. The authors interest is in such processes occurring in a complex environment that modulates the quantum process and interacts with it. In a system containing thousands degrees of freedom, the essential quantum behaviour is generally restricted to a small subsystem containing only a few degrees of freedom, while the environment can be treated classically. The challenge is threefold: 1) to treat the quantum subsystem correctly in a quantum-dynamical sense, 2) to treat the environment correctly in a classical dynamical sense, 3) to couple both systems in such a way that errors in the average or long-term behaviour are minimized. After an exposition of the theory, an insight into quantum-dynamical behaviour by using pictorial analogue, valid for a simple two-level system is given. Then, the authors give a short survey of applications related to collision processes involving quantum levels of one particle, and to proton transfer processes along hydrogen bonds in complex environments. Finally, they conclude with some general remarks on the validity of their approach. (N.T.)

  11. First-principles and classical molecular dynamics study of threshold displacement energy in beryllium

    Vladimirov, P.V. [Institute for Applied Materials – Applied Materials Physics, Karlsruhe Institute of Technology, P.O. Box 3640, 76021 Karlsruhe (Germany); Borodin, V.A., E-mail: Borodin_VA@nrcki.ru [National Research Center “Kurchatov Institute”, 123182 Moscow (Russian Federation); NRNU MEPhI, 115409 Moscow (Russian Federation)

    2017-02-15

    Highlights: • Beryllium is a functional material of future fusion reactors. • The threshold displacement energy by fast particles is studied. • Classical and first principles simulations are used. - Abstract: Beryllium selected as a neutron multiplier material for the tritium breeding blanket of fusion reactor should withstand high doses of fast neutron irradiation. The damage produced by irradiation is usually evaluated assuming that the number of atomic displacements to the threshold displacement energy, E{sub d}, which is considered as an intrinsic material parameter. In this work the value of E{sub d} for hcp beryllium is estimated simultaneously from classical and first-principles molecular dynamics simulations. Quite similar quantitative pictures of defect production are observed in both simulation types, though the predicted displacement threshold values seem to be approximately two times higher in the first-principles approach. We expect that, after more detailed first-principles investigations, this approach can be used for scaling the damage prediction predictions by classical molecular dynamics, opening a way for more consistent calculations of displacement damage in materials.

  12. Classical photodissociation dynamics with Bohr quantization: Application to the fragmentation of a van der Waals cluster

    Arbelo-González, W.; Bonnet, L.; Larrégaray, P.; Rayez, J.-C.; Rubayo-Soneira, J.

    2012-01-01

    Graphical abstract: A recent classical description of photodissociation dynamics in a quantum spirit is applied for the first time to a realistic process, the fragmentation of NeBr 2 . Highlights: ► The photo-dissociation of NeBr 2 is studied by means of two approaches. ► The first is the standard classical one with Gaussian binning. ► The second is a new method applied for the first time to a realistic system. ► The new method leads to exactly the same results as the standard one. ► However, it requires about 10 times less trajectories in the present case. - Abstract: The recent classical dynamical approach of photodissociations with Bohr quantization [L. Bonnet, J. Chem. Phys. 133 (2010) 174108] is applied for the first time to a realistic process, the photofragmentation of the van der Waals cluster NeBr 2 . We illustrate the fact that this approach, formally equivalent to the standard one, may be numerically much more efficient.

  13. Modeling of nuclear glasses by classical and ab initio molecular dynamics

    Ganster, P.

    2004-01-01

    A calcium aluminosilicate glass of molar composition 67 % SiO 2 - 12 % Al 2 O 3 - 21 % CaO was modelled by classical and ab initio molecular dynamics. The size effect study in classical MD shows that the systems of 100 atoms are more ordered than the larger ones. These effects are mainly due to the 3-body terms in the empirical potentials. Nevertheless, these effects are small and the structures generated are in agreement with experimental data. In such kind of glass, we denote an aluminium avoidance and an excess of non bridging oxygens which can be compensated by tri-coordinated oxygens. When the dynamics of systems of 100 and 200 atoms is followed by ab initio MD, some local arrangements occurs (bond length, angular distributions). Thus, more realistic vibrational properties are obtained in ab initio MD. The modelling of thin films shows that aluminum atoms extend to the most external part of the surface and they are all tri-coordinated. Calcium atoms are set in the sub layer part of the surface and they produce a depolymerization of the network. In classical MD, tri-coordinated aluminium atoms produce an important electric field above the surface. With non bridging oxygens, they constitute attractive sites for single water molecules. (author) [fr

  14. Modelling of nuclear glasses by classical and ab initio molecular dynamics

    Ganster, P.

    2004-10-01

    A calcium aluminosilicate glass of molar composition 67 % SiO 2 - 12 % Al 2 O 3 - 21 % CaO was modelled by classical and ab initio molecular dynamics. The size effect study in classical MD shows that the systems of 100 atoms are more ordered than the larger ones. These effects are mainly due to the 3-body terms in the empirical potentials. Nevertheless, these effects are small and the structures generated are in agreement with experimental data. In such kind of glass, we denote an aluminium avoidance and an excess of non bridging oxygens which can be compensated by tri coordinated oxygens. When the dynamics of systems of 100 and 200 atoms is followed by ab initio MD, some local arrangements occurs (bond length, angular distributions). Thus, more realistic vibrational properties are obtained in ab initio MD. The modelling of thin films shows that aluminium atoms extend to the most external part of the surface and they are all tri-coordinated. Calcium atoms are set in the sub layer part of the surface and they produce a depolymerization of the network. In classical MD, tri-coordinated aluminium atoms produce an important electric field above the surface. With non bridging oxygens, they constitute attractive sites for single water molecules. (author)

  15. Molecular dynamics simulations of classical sound absorption in a monatomic gas

    Ayub, M.; Zander, A. C.; Huang, D. M.; Cazzolato, B. S.; Howard, C. Q.

    2018-05-01

    Sound wave propagation in argon gas is simulated using molecular dynamics (MD) in order to determine the attenuation of acoustic energy due to classical (viscous and thermal) losses at high frequencies. In addition, a method is described to estimate attenuation of acoustic energy using the thermodynamic concept of exergy. The results are compared against standing wave theory and the predictions of the theory of continuum mechanics. Acoustic energy losses are studied by evaluating various attenuation parameters and by comparing the changes in behavior at three different frequencies. This study demonstrates acoustic absorption effects in a gas simulated in a thermostatted molecular simulation and quantifies the classical losses in terms of the sound attenuation constant. The approach can be extended to further understanding of acoustic loss mechanisms in the presence of nanoscale porous materials in the simulation domain.

  16. The new physics of non-equilibrium condensates: insights from classical dynamics

    Eastham, P R [Theory of Condensed Matter, Cavendish Laboratory, Cambridge CB3 0HE (United Kingdom)

    2007-07-25

    We discuss the dynamics of classical Dicke-type models, aiming to clarify the mechanisms by which coherent states could develop in potentially non-equilibrium systems such as semiconductor microcavities. We present simulations of an undamped model which show spontaneous coherent states with persistent oscillations in the magnitude of the order parameter. These states are generalizations of superradiant ringing to the case of inhomogeneous broadening. They correspond to the persistent gap oscillations proposed in fermionic atomic condensates, and arise from a variety of initial conditions. We show that introducing randomness into the couplings can suppress the oscillations, leading to a limiting dynamics with a time-independent order parameter. This demonstrates that non-equilibrium generalizations of polariton condensates can be created even without dissipation. We explain the dynamical origins of the coherence in terms of instabilities of the normal state, and consider how it can additionally develop through scattering and dissipation.

  17. The new physics of non-equilibrium condensates: insights from classical dynamics

    Eastham, P R

    2007-01-01

    We discuss the dynamics of classical Dicke-type models, aiming to clarify the mechanisms by which coherent states could develop in potentially non-equilibrium systems such as semiconductor microcavities. We present simulations of an undamped model which show spontaneous coherent states with persistent oscillations in the magnitude of the order parameter. These states are generalizations of superradiant ringing to the case of inhomogeneous broadening. They correspond to the persistent gap oscillations proposed in fermionic atomic condensates, and arise from a variety of initial conditions. We show that introducing randomness into the couplings can suppress the oscillations, leading to a limiting dynamics with a time-independent order parameter. This demonstrates that non-equilibrium generalizations of polariton condensates can be created even without dissipation. We explain the dynamical origins of the coherence in terms of instabilities of the normal state, and consider how it can additionally develop through scattering and dissipation

  18. Phase space bottlenecks: A comparison of quantum and classical intramolecular dynamics for collinear OCS

    Gibson, L.L.; Schatz, G.C.; Ratner, M.A.; Davis, M.J.

    1987-01-01

    We compare quantum and classical mechanics for a collinear model of OCS at an energy (20 000 cm -1 ) where Davis [J. Chem. Phys. 83, 1016 (1985)] had previously found that phase space bottlenecks associated with golden mean tori inhibit classical flow between different chaotic regions in phase space. Accurate quantum eigenfunctions for this two mode system are found by diagonalizing a large basis of complex Gaussian functions, and these are then used to study the evolution of wave packets which have 20 000 cm -1 average energies. By examining phase space (Husimi) distributions associated with the wave functions, we conclude that these golden mean tori do indeed act as bottlenecks which constrain the wave packets to evolve within one (or a combination of) regions. The golden mean tori do not completely determine the boundaries between regions, however. Bottlenecks associated with resonance trapping and with separatrix formation are also involved. The analysis of the Husimi distributions also indicates that each exact eigenstate is nearly always associated with just one region, and because of this, superpositions of eigenstates that are localized within a region remain localized in that region at all times. This last result differs from the classical picture at this energy where flow across the bottlenecks occurs with a 2--4 ps lifetime. Since the classical phase space area through which flux must pass to cross the bottlenecks is small compared to h for OCS, the observed difference between quantum and classical dynamics is not surprising. Examination of the time development of normal mode energies indicates little or no energy flow quantum mechanically for wave packet initial conditions

  19. Manifestations of classical physics in the quantum evolution of correlated spin states in pulsed NMR experiments.

    Ligare, Martin

    2016-05-01

    Multiple-pulse NMR experiments are a powerful tool for the investigation of molecules with coupled nuclear spins. The product operator formalism provides a way to understand the quantum evolution of an ensemble of weakly coupled spins in such experiments using some of the more intuitive concepts of classical physics and semi-classical vector representations. In this paper I present a new way in which to interpret the quantum evolution of an ensemble of spins. I recast the quantum problem in terms of mixtures of pure states of two spins whose expectation values evolve identically to those of classical moments. Pictorial representations of these classically evolving states provide a way to calculate the time evolution of ensembles of weakly coupled spins without the full machinery of quantum mechanics, offering insight to anyone who understands precession of magnetic moments in magnetic fields.

  20. GOE-TYPE ENERGY-LEVEL STATISTICS AND REGULAR CLASSICAL DYNAMICS FOR ROTATIONAL NUCLEI IN THE INTERACTING BOSON MODEL

    PAAR, [No Value; VORKAPIC, D; DIERPERINK, AEL

    1992-01-01

    We study the fluctuation properties of 0+ levels in rotational nuclei using the framework of SU(3) dynamical symmetry of the interacting boson model. Computations of Poincare sections for SU(3) dynamical symmetry and its breaking confirm the expected relation between dynamical symmetry and classical

  1. Redefining the transcriptional regulatory dynamics of classically and alternatively activated macrophages by deepCAGE transcriptomics

    Roy, S.

    2015-06-27

    Classically or alternatively activated macrophages (M1 and M2, respectively) play distinct and important roles for microbiocidal activity, regulation of inflammation and tissue homeostasis. Despite this, their transcriptional regulatory dynamics are poorly understood. Using promoter-level expression profiling by non-biased deepCAGE we have studied the transcriptional dynamics of classically and alternatively activated macrophages. Transcription factor (TF) binding motif activity analysis revealed four motifs, NFKB1_REL_RELA, IRF1,2, IRF7 and TBP that are commonly activated but have distinct activity dynamics in M1 and M2 activation. We observe matching changes in the expression profiles of the corresponding TFs and show that only a restricted set of TFs change expression. There is an overall drastic and transient up-regulation in M1 and a weaker and more sustainable up-regulation in M2. Novel TFs, such as Thap6, Maff, (M1) and Hivep1, Nfil3, Prdm1, (M2) among others, were suggested to be involved in the activation processes. Additionally, 52 (M1) and 67 (M2) novel differentially expressed genes and, for the first time, several differentially expressed long non-coding RNA (lncRNA) transcriptome markers were identified. In conclusion, the finding of novel motifs, TFs and protein-coding and lncRNA genes is an important step forward to fully understand the transcriptional machinery of macrophage activation.

  2. Classical molecular dynamics simulations of fusion and fragmentation in fullerene-fullerene collisions

    Verkhovtsev, A.; Korol, A.V.; Solovyov, A.V.

    2017-01-01

    We present the results of classical molecular dynamics simulations of collision-induced fusion and fragmentation of C 60 fullerenes, performed by means of the MBN Explorer software package. The simulations provide information on structural differences of the fused compound depending on kinematics of the collision process. The analysis of fragmentation dynamics at different initial conditions shows that the size distributions of produced molecular fragments are peaked for dimers, which is in agreement with a well-established mechanism of C 60 fragmentation via preferential C 2 emission. Atomic trajectories of the colliding particles are analyzed and different fragmentation patterns are observed and discussed. On the basis of the performed simulations, characteristic time of C 2 emission is estimated as a function of collision energy. The results are compared with experimental time-of-flight distributions of molecular fragments and with earlier theoretical studies. Considering the widely explored case study of C 60 -C 60 collisions, we demonstrate broad capabilities of the MBN Explorer software, which can be utilized for studying collisions of a broad variety of nano-scale and bio-molecular systems by means of classical molecular dynamics. (authors)

  3. Lattice constants of pure methane and carbon dioxide hydrates at low temperatures. Implementing quantum corrections to classical molecular dynamics studies

    Costandy, Joseph; Michalis, Vasileios K.; Economou, Ioannis G., E-mail: i.tsimpanogiannis@qatar.tamu.edu, E-mail: ioannis.economou@qatar.tamu.edu [Chemical Engineering Program, Texas A& M University at Qatar, P.O. Box 23874, Doha (Qatar); Tsimpanogiannis, Ioannis N., E-mail: i.tsimpanogiannis@qatar.tamu.edu, E-mail: ioannis.economou@qatar.tamu.edu [Chemical Engineering Program, Texas A& M University at Qatar, P.O. Box 23874, Doha (Qatar); Environmental Research Laboratory, National Center for Scientific Research NCSR “Demokritos,” 15310 Aghia Paraskevi, Attikis (Greece); Stubos, Athanassios K. [Environmental Research Laboratory, National Center for Scientific Research NCSR “Demokritos,” 15310 Aghia Paraskevi, Attikis (Greece)

    2016-03-28

    We introduce a simple correction to the calculation of the lattice constants of fully occupied structure sI methane or carbon dioxide pure hydrates that are obtained from classical molecular dynamics simulations using the TIP4PQ/2005 water force field. The obtained corrected lattice constants are subsequently used in order to obtain isobaric thermal expansion coefficients of the pure gas hydrates that exhibit a trend that is significantly closer to the experimental behavior than previously reported classical molecular dynamics studies.

  4. Quantum-classical dynamics of scattering processes in adiabatic and diabatic representations

    Puzari, Panchanan; Sarkar, Biplab; Adhikari, Satrajit

    2004-01-01

    We demonstrate the workability of a TDDVR based [J. Chem. Phys. 118, 5302 (2003)], novel quantum-classical approach, for simulating scattering processes on a quasi-Jahn-Teller model [J. Chem. Phys. 105, 9141 (1996)] surface. The formulation introduces a set of DVR grid points defined by the Hermite part of the basis set in each dimension and allows the movement of grid points around the central trajectory. With enough trajectories (grid points), the method converges to the exact quantum formulation whereas with only one grid point, we recover the conventional molecular dynamics approach. The time-dependent Schroedinger equation and classical equations of motion are solved self-consistently and electronic transitions are allowed anywhere in the configuration space among any number of coupled states. Quantum-classical calculations are performed on diabatic surfaces (two and three) to reveal the effects of symmetry on inelastic and reactive state-to-state transition probabilities, along with calculations on an adiabatic surface with ordinary Born-Oppenheimer approximation. Excellent agreement between TDDVR and DVR results is obtained in both the representations

  5. Comprehensive study of the dynamics of a classical Kitaev Spin Liquid

    Samarakoon, Anjana; Banerjee, Arnab; Batista, Cristian; Kamiya, Yoshitomo; Tennant, Alan; Nagler, Stephen

    Quantum spin liquids (QSLs) have achieved great interest in both theoretical and experimental condensed matter physics due to their remarkable topological properties. Among many different candidates, the Kitaev model on the honeycomb lattice is a 2D prototypical QSL which can be experimentally studied in materials based on iridium or ruthenium.Here we study the spin-1/2 Kitaev model using classical Monte-Carlo and semiclassical spin dynamics of classical spins on a honeycomb lattice. Both real and reciprocal space pictures highlighting the differences and similarities of the results to the linear spin wave theory will be discussed in terms dispersion relations of the pure-Kitaev limit and beyond. Interestingly, this technique could capture some of the salient features of the exact quantum solution of the Kitaev model, such as features resembling the Majorana-like mode comparable to the Kitaev energy, which is spectrally narrowed compared to the quantum result, can be explained by magnon excitations on fluctuating onedimensional manifolds (loops). Hence the difference from the classical limit to the quantum limit can be understood by the fractionalization of a magnon to Majorana fermions. The calculations will be directly compared with our neutron scattering data on α-RuCl3 which is a prime candidate for experimental realization of Kitaev physics.

  6. Classical and quantum dynamics of a perfect fluid scalar-metric cosmology

    Vakili, Babak

    2010-01-01

    We study the classical and quantum models of a Friedmann-Robertson-Walker (FRW) cosmology, coupled to a perfect fluid, in the context of the scalar-metric gravity. Using the Schutz' representation for the perfect fluid, we show that, under a particular gauge choice, it may lead to the identification of a time parameter for the corresponding dynamical system. It is shown that the evolution of the universe based on the classical cosmology represents a late time power law expansion coming from a big-bang singularity in which the scale factor goes to zero while the scalar field blows up. Moreover, this formalism gives rise to a Schroedinger-Wheeler-DeWitt (SWD) equation for the quantum-mechanical description of the model under consideration, the eigenfunctions of which can be used to construct the wave function of the universe. We use the resulting wave function in order to investigate the possibility of the avoidance of classical singularities due to quantum effects by means of the many-worlds and ontological interpretation of quantum cosmology.

  7. Relativistic classical and quantum dynamics in intense crossed laser beams of various polarizations

    M. Verschl

    2007-02-01

    Full Text Available The dynamics of an electron in crossed laser fields is investigated analytically. Two different standing wave configurations are compared. The counterpropagating laser waves are either linearly or circularly polarized. Both configurations have in common that there are one-dimensional trajectories on which the electron can oscillate with vanishing Lorentz force. The dynamics is analyzed for the situations when the electron moves in the vicinity of these ideal axes. If the laser intensities imply nonrelativistic electron dynamics, the system is described quantum mechanically. A semiclassical treatment renders the strongly relativistic regime accessible as well. To describe relativistic wave packets, the results of the classical analysis are employed for a Monte Carlo ensemble. This allows for a comparison of the wave packet dynamics for both configurations in the strongly relativistic regime. It is found for certain cases that relativity slows down the dynamics, i.e., for higher laser intensities, wave packet spreading and the drift away from the ideal axis of vanishing Lorentz force are shown to be increasingly suppressed.

  8. Fluctuating local field method probed for a description of small classical correlated lattices

    Rubtsov, Alexey N.

    2018-05-01

    Thermal-equilibrated finite classical lattices are considered as a minimal model of the systems showing an interplay between low-energy collective fluctuations and single-site degrees of freedom. Standard local field approach, as well as classical limit of the bosonic DMFT method, do not provide a satisfactory description of Ising and Heisenberg small lattices subjected to an external polarizing field. We show that a dramatic improvement can be achieved within a simple approach, in which the local field appears to be a fluctuating quantity related to the low-energy degree(s) of freedom.

  9. Carbon Nanotube Based Molecular Electronics and Motors: A View from Classical and Quantum Dynamics Simulations

    Srivastava, Deepak; Saini, Subhash (Technical Monitor)

    1998-01-01

    The tubular forms of fullerenes popularly known as carbon nanotubes are experimentally produced as single-, multiwall, and rope configurations. The nanotubes and nanoropes have shown to exhibit unusual mechanical and electronic properties. The single wall nanotubes exhibit both semiconducting and metallic behavior. In short undefected lengths they are the known strongest fibers which are unbreakable even when bent in half. Grown in ropes their tensile strength is approximately 100 times greater than steel at only one sixth the weight. Employing large scale classical and quantum molecular dynamics simulations we will explore the use of carbon nanotubes and carbon nanotube junctions in 2-, 3-, and 4-point molecular electronic device components, dynamic strength characterization for compressive, bending and torsional strains, and chemical functionalization for possible use in a nanoscale molecular motor. The above is an unclassified material produced for non-competitive basic research in the nanotechnology area.

  10. Dynamics of classical particles in oval or elliptic billiards with a dispersing mechanism

    Costa, Diogo Ricardo da; Dettmann, Carl P.; Oliveira, Juliano A. de; Leonel, Edson D.

    2015-01-01

    Some dynamical properties for an oval billiard with a scatterer in its interior are studied. The dynamics consists of a classical particle colliding between an inner circle and an external boundary given by an oval, elliptical, or circle shapes, exploring for the first time some natural generalizations. The billiard is indeed a generalization of the annular billiard, which is of strong interest for understanding marginally unstable periodic orbits and their role in the boundary between regular and chaotic regions in both classical and quantum (including experimental) systems. For the oval billiard, which has a mixed phase space, the presence of an obstacle is an interesting addition. We demonstrate, with details, how to obtain the equations of the mapping, and the changes in the phase space are discussed. We study the linear stability of some fixed points and show both analytically and numerically the occurrence of direct and inverse parabolic bifurcations. Lyapunov exponents and generalized bifurcation diagrams are obtained. Moreover, histograms of the number of successive iterations for orbits that stay in a cusp are studied. These histograms are shown to be scaling invariant when changing the radius of the scatterer, and they have a power law slope around −3. The results here can be generalized to other kinds of external boundaries

  11. Dopamine and Caffeine Encapsulation within Boron Nitride (14,0) Nanotubes: Classical Molecular Dynamics and First Principles Calculations.

    García-Toral, Dolores; González-Melchor, Minerva; Rivas-Silva, Juan F; Meneses-Juárez, Efraín; Cano-Ordaz, José; H Cocoletzi, Gregorio

    2018-06-07

    Classical molecular dynamics (MD) and density functional theory (DFT) calculations are developed to investigate the dopamine and caffeine encapsulation within boron nitride (BN) nanotubes (NT) with (14,0) chirality. Classical MD studies are done at canonical and isobaric-isothermal conditions at 298 K and 1 bar in explicit water. Results reveal that both molecules are attracted by the nanotube; however, only dopamine is able to enter the nanotube, whereas caffeine moves in its vicinity, suggesting that both species can be transported: the first by encapsulation and the second by drag. Findings are analyzed using the dielectric behavior, pair correlation functions, diffusion of the species, and energy contributions. The DFT calculations are performed according to the BLYP approach and applying the atomic base of the divided valence 6-31g(d) orbitals. The geometry optimization uses the minimum-energy criterion, accounting for the total charge neutrality and multiplicity of 1. Adsorption energies in the dopamine encapsulation indicate physisorption, which induces the highly occupied molecular orbital-lower unoccupied molecular orbital gap reduction yielding a semiconductor behavior. The charge redistribution polarizes the BNNT/dopamine and BNNT/caffeine structures. The work function decrease and the chemical potential values suggest the proper transport properties in these systems, which may allow their use in nanobiomedicine.

  12. A classical optical approach to the ‘non-local Pancharatnam-like phases’ in Hanbury-Brown–Twiss correlations

    Arvind, E-mail: arvind@iisermohali.ac.in [Department of Physical Sciences, Indian Institute of Science Education & Research (IISER) Mohali, Sector 81 SAS Nagar, Manauli PO 140306, Punjab (India); Chaturvedi, S., E-mail: subhash@iiserbhopal.ac.in [Department of Physics, Indian Institute of Science Education & Research (IISER) Bhopal, Bhopal Bypass Road, Bhauri, Bhopal 462066 (India); Mukunda, N., E-mail: nmukunda@gmail.com [Indian Academy of Sciences, C V Raman Avenue, Sadashivanagar, Bangalore 560080 (India)

    2017-04-11

    Highlights: • Pancharatnam-like phase in HBT correlations. • Mach–Zehnder type setup to clarify that the phases involved are not geometric phases. • No nonlocality involved since the treatment is classical. - Abstract: We examine a recent proposal to show the presence of nonlocal Pancharatnam type geometric phases in a quantum mechanical treatment of intensity interferometry measurements upon inclusion of polarizing elements in the setup. It is shown that a completely classical statistical treatment of such effects is adequate for practical purposes. Further we show that the phase angles that appear in the correlations, while at first sight appearing to resemble Pancharatnam phases in their mathematical structure, cannot actually be interpreted in that manner. We also describe a simpler Mach–Zehnder type setup where similar effects can be observed without use of the paraxial approximation.

  13. A classical optical approach to the ‘non-local Pancharatnam-like phases’ in Hanbury-Brown–Twiss correlations

    Arvind; Chaturvedi, S.; Mukunda, N.

    2017-01-01

    Highlights: • Pancharatnam-like phase in HBT correlations. • Mach–Zehnder type setup to clarify that the phases involved are not geometric phases. • No nonlocality involved since the treatment is classical. - Abstract: We examine a recent proposal to show the presence of nonlocal Pancharatnam type geometric phases in a quantum mechanical treatment of intensity interferometry measurements upon inclusion of polarizing elements in the setup. It is shown that a completely classical statistical treatment of such effects is adequate for practical purposes. Further we show that the phase angles that appear in the correlations, while at first sight appearing to resemble Pancharatnam phases in their mathematical structure, cannot actually be interpreted in that manner. We also describe a simpler Mach–Zehnder type setup where similar effects can be observed without use of the paraxial approximation.

  14. Exploring the 7:4 mean motion resonance—I: Dynamical evolution of classical transneptunian objects

    Lykawka, Patryk Sofia; Mukai, Tadashi

    2005-09-01

    In the transneptunian classical region ( 42AUunexpected orbital excitation in eccentricity and inclination, dynamically distinct populations and the presence of chaotic regions are observed. For instance, the 7:4 mean motion resonance ( a˜43.7AU) appears to have been causing unique dynamical excitation according to observational evidences, namely, an apparent shallow gap in number density and anomalies in the colour distribution, both features enhanced near the 7:4 mean motion resonance location. In order to investigate the resonance dynamics, we present extensive computer simulation results totalizing almost 10,000 test particles under the effect of the four giant planets for the age of the solar system. A chaotic diffusion experiment was also performed to follow tracks in phase space over 4-5 Gyr. The 7:4 mean motion resonance is weakly chaotic causing irregular eccentricity and inclination evolution for billions of years. Most 7:4 resonant particles suffered significant eccentricities and/or inclinations excitation, an outcome shared even by those located in the vicinity of the resonance. Particles in stable resonance locking are rare and usually had 0.25typically leaving the resonance (and being scattered) after reaching a critical e˜0.2. The escape happened in 10 8-10 9 yr time scales. Concerning the inclination dependence for 7:4 resonants, we found strong instability islands for approximately i>10°. Taking into account those particles still locked in the resonance at the end of the simulations, we determined a retainability of 12-15% for real 7:4 resonant transneptunian objects (TNOs). Lastly, our results demonstrate that classical TNOs associated with the 7:4 mean motion resonance have been evolving continuously until present with non-negligible mixing of populations.

  15. Quantum circuit dynamics via path integrals: Is there a classical action for discrete-time paths?

    Penney, Mark D; Koh, Dax Enshan; Spekkens, Robert W

    2017-01-01

    It is straightforward to compute the transition amplitudes of a quantum circuit using the sum-over-paths methodology when the gates in the circuit are balanced, where a balanced gate is one for which all non-zero transition amplitudes are of equal magnitude. Here we consider the question of whether, for such circuits, the relative phases of different discrete-time paths through the configuration space can be defined in terms of a classical action, as they are for continuous-time paths. We show how to do so for certain kinds of quantum circuits, namely, Clifford circuits where the elementary systems are continuous-variable systems or discrete systems of odd-prime dimension. These types of circuit are distinguished by having phase-space representations that serve to define their classical counterparts. For discrete systems, the phase-space coordinates are also discrete variables. We show that for each gate in the generating set, one can associate a symplectomorphism on the phase-space and to each of these one can associate a generating function, defined on two copies of the configuration space. For discrete systems, the latter association is achieved using tools from algebraic geometry. Finally, we show that if the action functional for a discrete-time path through a sequence of gates is defined using the sum of the corresponding generating functions, then it yields the correct relative phases for the path-sum expression. These results are likely to be relevant for quantizing physical theories where time is fundamentally discrete, characterizing the classical limit of discrete-time quantum dynamics, and proving complexity results for quantum circuits. (paper)

  16. Quantum circuit dynamics via path integrals: Is there a classical action for discrete-time paths?

    Penney, Mark D.; Enshan Koh, Dax; Spekkens, Robert W.

    2017-07-01

    It is straightforward to compute the transition amplitudes of a quantum circuit using the sum-over-paths methodology when the gates in the circuit are balanced, where a balanced gate is one for which all non-zero transition amplitudes are of equal magnitude. Here we consider the question of whether, for such circuits, the relative phases of different discrete-time paths through the configuration space can be defined in terms of a classical action, as they are for continuous-time paths. We show how to do so for certain kinds of quantum circuits, namely, Clifford circuits where the elementary systems are continuous-variable systems or discrete systems of odd-prime dimension. These types of circuit are distinguished by having phase-space representations that serve to define their classical counterparts. For discrete systems, the phase-space coordinates are also discrete variables. We show that for each gate in the generating set, one can associate a symplectomorphism on the phase-space and to each of these one can associate a generating function, defined on two copies of the configuration space. For discrete systems, the latter association is achieved using tools from algebraic geometry. Finally, we show that if the action functional for a discrete-time path through a sequence of gates is defined using the sum of the corresponding generating functions, then it yields the correct relative phases for the path-sum expression. These results are likely to be relevant for quantizing physical theories where time is fundamentally discrete, characterizing the classical limit of discrete-time quantum dynamics, and proving complexity results for quantum circuits.

  17. Oscillating dipole layer facing a conducting plane: a classical analogue of the dynamical Casimir effect

    Fosco, César D. [Centro Atómico Bariloche, Instituto Balseiro, Comisión Nacional de Energía Atómica, R8402AGP, Bariloche (Argentina); Lombardo, Fernando C., E-mail: lombardo@df.uba.ar [Departamento de Física Juan José Giambiagi, FCEyN UBA and IFIBA CONICET-UBA, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, Pabellón I, 1428, Buenos Aires (Argentina)

    2015-12-17

    We study the properties of the classical electromagnetic radiation produced by two physically different yet closely related systems, which may be regarded as classical analogues of the dynamical Casimir effect. They correspond to two flat, infinite, parallel planes, one of them static and imposing perfect-conductor boundary conditions, while the other performs a rigid oscillatory motion. The systems differ just in the electrical properties of the oscillating plane: one of them is just a planar dipole layer (representing, for instance, a small-width electret). The other, instead, has a dipole layer on the side which faces the static plane, but behaves as a conductor on the other side: this can be used as a representation of a conductor endowed with patch potentials (on the side which faces the conducting plane). We evaluate, in both cases, the dissipative flux of energy between the system and its environment, showing that, at least for small mechanical oscillation amplitudes, it can be written in terms of the dipole layer autocorrelation function. We show that there are resonances as a function of the frequency of the mechanical oscillation.

  18. Oscillating dipole layer facing a conducting plane: a classical analogue of the dynamical Casimir effect

    Fosco, Cesar D. [Comision Nacional de Energia Atomica, Centro Atomico Bariloche, Instituto Balseiro, Bariloche (Argentina); Lombardo, Fernando C. [Ciudad Universitaria, Departamento de Fisica Juan Jose Giambiagi, FCEyN UBA y IFIBA CONICET-UBA, Facultad de Ciencias Exactas y Naturales, Buenos Aires (Argentina)

    2015-12-15

    We study the properties of the classical electromagnetic radiation produced by two physically different yet closely related systems, which may be regarded as classical analogues of the dynamical Casimir effect. They correspond to two flat, infinite, parallel planes, one of them static and imposing perfect-conductor boundary conditions, while the other performs a rigid oscillatory motion. The systems differ just in the electrical properties of the oscillating plane: one of them is just a planar dipole layer (representing, for instance, a small-width electret). The other, instead, has a dipole layer on the side which faces the static plane, but behaves as a conductor on the other side: this can be used as a representation of a conductor endowed with patch potentials (on the side which faces the conducting plane). We evaluate, in both cases, the dissipative flux of energy between the system and its environment, showing that, at least for small mechanical oscillation amplitudes, it can be written in terms of the dipole layer autocorrelation function. We show that there are resonances as a function of the frequency of the mechanical oscillation. (orig.)

  19. Oscillating dipole layer facing a conducting plane: a classical analogue of the dynamical Casimir effect

    Fosco, Cesar D.; Lombardo, Fernando C.

    2015-01-01

    We study the properties of the classical electromagnetic radiation produced by two physically different yet closely related systems, which may be regarded as classical analogues of the dynamical Casimir effect. They correspond to two flat, infinite, parallel planes, one of them static and imposing perfect-conductor boundary conditions, while the other performs a rigid oscillatory motion. The systems differ just in the electrical properties of the oscillating plane: one of them is just a planar dipole layer (representing, for instance, a small-width electret). The other, instead, has a dipole layer on the side which faces the static plane, but behaves as a conductor on the other side: this can be used as a representation of a conductor endowed with patch potentials (on the side which faces the conducting plane). We evaluate, in both cases, the dissipative flux of energy between the system and its environment, showing that, at least for small mechanical oscillation amplitudes, it can be written in terms of the dipole layer autocorrelation function. We show that there are resonances as a function of the frequency of the mechanical oscillation. (orig.)

  20. Iterative quantum-classical path integral with dynamically consistent state hopping

    Walters, Peter L.; Makri, Nancy [Department of Chemistry, University of Illinois, Urbana, Illinois 61801 (United States)

    2016-01-28

    We investigate the convergence of iterative quantum-classical path integral calculations in sluggish environments strongly coupled to a quantum system. The number of classical trajectories, thus the computational cost, grows rapidly (exponentially, unless filtering techniques are employed) with the memory length included in the calculation. We argue that the choice of the (single) trajectory branch during the time preceding the memory interval can significantly affect the memory length required for convergence. At short times, the trajectory branch associated with the reactant state improves convergence by eliminating spurious memory. We also introduce an instantaneous population-based probabilistic scheme which introduces state-to-state hops in the retained pre-memory trajectory branch, and which is designed to choose primarily the trajectory branch associated with the reactant at early times, but to favor the product state more as the reaction progresses to completion. Test calculations show that the dynamically consistent state hopping scheme leads to accelerated convergence and a dramatic reduction of computational effort.

  1. Classical study of the rovibrational dynamics of a polar diatomic molecule in static electric fields

    Inarrea, Manuel, E-mail: manuel.inarrea@unirioja.e [Area de Fisica, Universidad de la Rioja, E-26006 Logrono (Spain); Salas, J. Pablo [Area de Fisica, Universidad de la Rioja, E-26006 Logrono (Spain); Gonzalez-Ferez, Rosario [Instituto ' Carlos I' de Fisica Teorica y Computacional, Universidad de Granada, E-18071 Granada (Spain); Departamento de Fisica Atomica, Molecular y Nuclear, Universidad de Granada, E-18071 Granada (Spain); Schmelcher, Peter [Theoretische Chemie, Physikalisch-Chemisches Institut, D-69120 Heidelberg (Germany); Physikalisches Institut, Universitaet Heidelberg, D-69120 Heidelberg (Germany)

    2010-01-04

    We study the classical dynamics of a polar diatomic molecule in the presence of a strong static homogeneous electric field. Our full rovibrational investigation includes the interaction with the field due to the permanent electric dipole moment and the polarizability of the molecule. Using the LiCs molecule as a prototype, we explore the stability of the equilibrium points and their bifurcations as the field strength is increased. The phase space structure and its dependence on the energy and field strength are analyzed in detail. We demonstrate that depending on the field strength and on the energy, the phase space is characterized either by regular features or by small stochastic layers of chaotic motion.

  2. Cumulant approach to dynamical correlation functions at finite temperatures

    Tran Minhtien.

    1993-11-01

    A new theoretical approach, based on the introduction of cumulants, to calculate thermodynamic averages and dynamical correlation functions at finite temperatures is developed. The method is formulated in Liouville instead of Hilbert space and can be applied to operators which do not require to satisfy fermion or boson commutation relations. The application of the partitioning and projection methods for the dynamical correlation functions is discussed. The present method can be applied to weakly as well as to strongly correlated systems. (author). 9 refs

  3. Singularity of classical and quantum correlations at critical points of the Lipkin-Meshkov-Glick model in bipartition and tripartition of spins

    Xiu-Xing, Zhang; Fu-Li, Li

    2012-01-01

    We study the classical correlation (CC) and quantum discord (QD) between two spin subgroups of the Lipkin-Meshkov-Glick (LMG) model in both binary and trinary decompositions of spins. In the case of bipartition, we find that the classical correlations and all the quantum correlations including the QD, the entanglement of formation (EoF) and the logarithmic negativity (LN) are divergent in the same singular behavior at the critical point of the LMG model. In the case of tripartition, however, ...

  4. Dynamical and Bose-Einstein correlations in hadronization

    Scholten, O.; Wu, H.C.

    1993-01-01

    Pion correlations in the hadronization process are studied. A distinction is made between 'dynamical', due to the mechanism of the fragmentation scheme, and Bose-Einstein correlations, due to the statistics. It is found that in a string hadronization model not based on the usage of fragmentation functions, the dynamical correlations are at least as important as statistical correlation for identical charged pions. Other correlation functions are dominated by resonance decay. The importance of dynamical correlations imply that a pure chaotic assumption for the hadronization process is not applicable and thus that observed correlations should not be interpreted as measuring the spatial and temporal extent of sources. Comparisons are made with data from hadronic (e + , e - ) annihilation. (orig.)

  5. Optimal classical-communication-assisted local model of n-qubit Greenberger-Horne-Zeilinger correlations

    Tessier, Tracey E.; Caves, Carlton M.; Deutsch, Ivan H.; Eastin, Bryan; Bacon, Dave

    2005-01-01

    We present a model, motivated by the criterion of reality put forward by Einstein, Podolsky, and Rosen and supplemented by classical communication, which correctly reproduces the quantum-mechanical predictions for measurements of all products of Pauli operators on an n-qubit GHZ state (or 'cat state'). The n-2 bits employed by our model are shown to be optimal for the allowed set of measurements, demonstrating that the required communication overhead scales linearly with n. We formulate a connection between the generation of the local values utilized by our model and the stabilizer formalism, which leads us to conjecture that a generalization of this method will shed light on the content of the Gottesman-Knill theorem

  6. Decoherence and tripartite entanglement dynamics in the presence of Gaussian and non-Gaussian classical noise

    Kenfack, Lionel Tenemeza, E-mail: kenfacklionel300@gmail.com [Mesoscopic and Multilayer Structure Laboratory, Department of Physics, Faculty of Science, University of Dschang, PO Box: 67 Dschang (Cameroon); Tchoffo, Martin; Fai, Lukong Cornelius [Mesoscopic and Multilayer Structure Laboratory, Department of Physics, Faculty of Science, University of Dschang, PO Box: 67 Dschang (Cameroon); Fouokeng, Georges Collince [Mesoscopic and Multilayer Structure Laboratory, Department of Physics, Faculty of Science, University of Dschang, PO Box: 67 Dschang (Cameroon); Laboratoire de Génie des Matériaux, Pôle Recherche-Innovation-Entrepreneuriat (PRIE), Institut Universitaire de la Côte, BP 3001 Douala (Cameroon)

    2017-04-15

    We address the entanglement dynamics of a three-qubit system interacting with a classical fluctuating environment described either by a Gaussian or non-Gaussian noise in three different configurations namely: common, independent and mixed environments. Specifically, we focus on the Ornstein-Uhlenbeck (OU) noise and the random telegraph noise (RTN). The qubits are prepared in a state composed of a Greenberger-Horne-Zeilinger (GHZ) and a W state. With the help of the tripartite negativity, we show that the entanglement evolution is not only affected by the type of system-environment coupling but also by the kind and the memory properties of the considered noise. We also compared the dynamics induced by the two kinds of noise and we find that even if both noises have a Lorentzian spectrum, the effects of the OU noise cannot be in a simple way deduced from those of the RTN and vice-versa. In addition, we show that the entanglement can be indefinitely preserved when the qubits are coupled to the environmental noise in a common environment (CE). Finally, the presence or absence of peculiar phenomena such as entanglement revivals (ER) and entanglement sudden death (ESD) is observed.

  7. Decoherence and tripartite entanglement dynamics in the presence of Gaussian and non-Gaussian classical noise

    Kenfack, Lionel Tenemeza; Tchoffo, Martin; Fai, Lukong Cornelius; Fouokeng, Georges Collince

    2017-01-01

    We address the entanglement dynamics of a three-qubit system interacting with a classical fluctuating environment described either by a Gaussian or non-Gaussian noise in three different configurations namely: common, independent and mixed environments. Specifically, we focus on the Ornstein-Uhlenbeck (OU) noise and the random telegraph noise (RTN). The qubits are prepared in a state composed of a Greenberger-Horne-Zeilinger (GHZ) and a W state. With the help of the tripartite negativity, we show that the entanglement evolution is not only affected by the type of system-environment coupling but also by the kind and the memory properties of the considered noise. We also compared the dynamics induced by the two kinds of noise and we find that even if both noises have a Lorentzian spectrum, the effects of the OU noise cannot be in a simple way deduced from those of the RTN and vice-versa. In addition, we show that the entanglement can be indefinitely preserved when the qubits are coupled to the environmental noise in a common environment (CE). Finally, the presence or absence of peculiar phenomena such as entanglement revivals (ER) and entanglement sudden death (ESD) is observed.

  8. 10th Biennial Conference on Classical and Quantum Relativistic Dynamics of Particles and Fields

    2017-01-01

    Preface The International Association for Relativistic Dynamics was organized in February 1998 in Houston, Texas, with John R. Fanchi as president. Although the subject of relativistic dynamics has been explored, from both classical and quantum mechanical points of view, since the work of Einstein and Dirac, its most striking development has been in the framework of quantum field theory. The very accurate calculations of spectral and scattering properties, for example, of the anomalous magnetic moment of the electron and the Lamb shift in quantum electrodynamics, and many qualitative features of the strong and electroweak interactions, demonstrate the very great power of description achieved in this framework. Yet, many fundamental questions remain to be clarified, such as the structure of classical relativistic dynamical theories on the level of Hamilton and Lagrange in Minkowski space as well as on the curved manifolds of general relativity. There, moreover, remained the important questions of the covariant classical description of systems at high energy for which particle production effects are not large, such as discussed in Synge’s book, The Relativistic Gas , and in Balescu’s book on relativistic statistical mechanics, and the development of a consistent single and many body relativistic quantum theory. In recent years, the very high accuracy of telescopes and advanced facilities for computation have brought a high level of interest in cosmological problems such as the structure of galaxies (dark matter) and the apparently anomalous expansion of the universe (dark energy). Some of the papers reported here deal with these problems, as well as other fundamental related issues. It was for this purpose, to bring together researchers from a wide variety of fields, such as particle physics, astrophysics, cosmology, foundations of relativity theory, and mathematical physics, with a common interest in relativistic dynamics, to investigate fundamental questions of

  9. Quantifying non-classical and beyond-quantum correlations in the unified operator formalism

    Geller, Joshua; Piani, Marco

    2014-01-01

    Acin et al (2010 Phys. Rev. Lett. 104 140404) introduced a unified framework for the study of no-signalling correlations. Such a framework is based on the notion of local quantum measurements, but, in order to account for beyond-quantum correlations, global pseudo-states that are not positive semidefinite are allowed. After a short review of the formalism, we consider its use in the quantification of both general non-local and beyond-quantum correlations. We argue that the unified framework for correlations provides a simple approach to such a quantification, in particular when the quantification is meant to be operational and meaningful in a resource-theory scenario, i.e., when considering the processing of resources by means of non-resources. We relate different notions of robustness of correlations, both at the level of (pseudo-)states and abstract probability distributions, with particular focus on the beyond-quantum robustness of correlations and pseudo-states. We revisit known results and argue that, within the unified framework, the relation between the two levels—that of operators and that of probability distributions—is very strict. We point out how the consideration of robustness at the two levels leads to a natural framework for the quantification of entanglement in a device-independent way. Finally, we show that the beyond-quantum robustness of the non-positive operators needed to achieve beyond-quantum correlations coincides with their negativity and their distance from the set of quantum states. As an example, we calculate the beyond-quantum robustness for the case of a noisy Popescu–Rohrlich box. This article is part of a special issue of Journal of Physics A: Mathematical and Theoretical devoted to ‘50 years of Bell’s theorem’. (paper)

  10. Correlation dynamics in East Asian financial markets

    Lestano, L; Kuper, Gerard H.

    2016-01-01

    We examine the dynamic relationship between stock returns and exchange rate changes using daily data from January 1994 to September 2013 for six East Asian countries. We use the multivariate GARCH-DCC model in order to disclose the relationship between stock markets and foreign exchange markets

  11. Correlation dynamics and international diversification benefits

    Christoffersen, Peter; Errunza, Vihang; Jacobs, Kris

    2014-01-01

    that it is possible to model co-movements for many countries simultaneously using BEKK, DCC, and DECO models. Empirically, we find that correlations have trended upward significantly for both DMs and EMs. Based on a time-varying measure of diversification benefits, we find that it is not possible to circumvent...... the increasing correlations in a long-only portfolio by adjusting the portfolio weights over time. However, we do find some evidence that adding EMs to a DM-only portfolio increases diversification benefits....

  12. Correlation Dynamics and International Diversification Benefits

    Christoffersen, Peter; Errunza, Vihang R.; Jacobs, Kris

    that it is possible to model co-movements for many countries simultaneously using BEKK, DCC, and DECO models. Empirically, we find that correlations have significantly trended upward for both DMs and EMs. Based on a time-varying measure of diversification benefit, we find that it is not possible in a long......-only portfolio to circumvent the increasing correlations by adjusting the portfolio weights over time. However, we do find some evidence that adding EMs to a DM-only portfolio increases diversification benefits....

  13. BBGKY hierarchy and dynamics of correlations

    Polishchuk, D.O.

    2010-01-01

    We derive the BBGKY hierarchy for the Fermi and Bose many-particle systems, using the von Neumann hierarchy for the correlation operators. The solution of the Cauchy problem of the formulated hierarchy in the case of an n-body interaction potential is constructed in the space of sequences of trace-class operators.

  14. Correlation Theory of Static and Dynamic Properties

    Lindgård, Per-Anker; Yang, D.

    1980-01-01

    A simple and practical Green's function theory, including correlations by the memory function technique, is developed for a general magnetic Hamiltonian yielding the exact results at T → 0 and T → ∞ and giving results for any q, ω and T which are considerably more accurate than obtained by the RPA...

  15. Dynamical pairing correlations in rotating nuclei

    Szymanski, Z.

    1985-01-01

    When the atomic nucleus rotates fast enough the static pair correlations may be destroyed. In this situation the pair-vibrations become an important manifestation of the short-range attractive pairing force. The influence of this effect on nuclear properties at high spin is discussed. (orig.)

  16. Nonperturbative stochastic dynamics driven by strongly correlated colored noise

    Jing, Jun; Li, Rui; You, J. Q.; Yu, Ting

    2015-02-01

    We propose a quantum model consisting of two remote qubits interacting with two correlated colored noises and establish an exact stochastic Schrödinger equation for this open quantum system. It is shown that the quantum dynamics of the qubit system is profoundly modulated by the mutual correlation between baths and the bath memory capability through dissipation and fluctuation. We report a physical effect on generating inner correlation and entanglement of two distant qubits arising from the strong bath-bath correlation.

  17. Multifractal analysis of the long-range correlations in the cardiac dynamics of Drosophila melanogaster

    Vitanov, Nikolay K.; Yankulova, Elka D.

    2006-01-01

    By means of the multifractal detrended fluctuation analysis (MFDFA) we investigate long-range correlations in the interbeat time series of heart activity of Drosophila melanogaster-the classical object of research in genetics. Our main investigation tool are the fractal spectra f(α) and h(q) by means of which we trace the correlation properties of Drosophila heartbeat dynamics for three consequent generations of species. We observe that opposite to the case of humans the time series of the heartbeat activity of healthy Drosophila do not have scaling properties. Time series from species with genetic defects can be long-range correlated. Different kinds of genetic heart defects lead to different shape of the fractal spectra. The fractal heartbeat dynamics of Drosophila is transferred from generation to generation

  18. Dynamic MRI of breast fibroadenoma: pathologic correlation

    Oh, Ki Keun; Hahm, Jin kyeung; Yoon, Pyong Ho; Jeong, Eun Kee [Yonsei University, College of Medicine, Seoul (Korea, Republic of)

    1995-09-15

    To analyze the dynamic MR imaging of breast fibroadenoma according to the histologic type for differentiation from breast carcinoma. Dynamic MR images of 26 lesions from 22 breasts in 19 patients showing atypical clinical features or film mammogram and ultrasound manifestations were performed. We analyzed the speed and the maximal amount of contrast enhancement and the patterns, such as shape, border, and internal signal intensity, among the histologic types during five minutes after contrast injection. The speed and maximal amount of contrast enhancement of fibroadenoma were in descending order of myxoid, sclerotic, glandular, and calcified types. Among these, the value of maximal amount of contrast enhancement of myxoid and sclerotic type were more than 700 NU, but only myxoid type was enhanced more than 700 NU within the first 1 minute after contrast injection, similar to the findings of carcinoma. In general, fibroadenoma showed the tendency of smooth surface(69%), well-defined border(88%) with safety rim, and internal homogeneous signal intensity(65%). However, sclerotic type of fibroadenoma had relatively high incidence of heterogeneous internal signal intensity(78%) after Gd-DTPA injection. Dynamic MR imaging of atypical breast fibroadenoma mimicking breast malignancy was very useful in differentiation it from carcinoma and had the benefit of classifying fibroadenoma according to its histologic types.

  19. Dynamic MRI of breast fibroadenoma: pathologic correlation

    Oh, Ki Keun; Hahm, Jin kyeung; Yoon, Pyong Ho; Jeong, Eun Kee

    1995-01-01

    To analyze the dynamic MR imaging of breast fibroadenoma according to the histologic type for differentiation from breast carcinoma. Dynamic MR images of 26 lesions from 22 breasts in 19 patients showing atypical clinical features or film mammogram and ultrasound manifestations were performed. We analyzed the speed and the maximal amount of contrast enhancement and the patterns, such as shape, border, and internal signal intensity, among the histologic types during five minutes after contrast injection. The speed and maximal amount of contrast enhancement of fibroadenoma were in descending order of myxoid, sclerotic, glandular, and calcified types. Among these, the value of maximal amount of contrast enhancement of myxoid and sclerotic type were more than 700 NU, but only myxoid type was enhanced more than 700 NU within the first 1 minute after contrast injection, similar to the findings of carcinoma. In general, fibroadenoma showed the tendency of smooth surface(69%), well-defined border(88%) with safety rim, and internal homogeneous signal intensity(65%). However, sclerotic type of fibroadenoma had relatively high incidence of heterogeneous internal signal intensity(78%) after Gd-DTPA injection. Dynamic MR imaging of atypical breast fibroadenoma mimicking breast malignancy was very useful in differentiation it from carcinoma and had the benefit of classifying fibroadenoma according to its histologic types

  20. Classical kinetic equations for orientational effects with account for the two-particle correlation function of a crystal

    Ol'khovskij, I.I.; Sadykov, N.M.

    1980-01-01

    The paper deals with the development of classical-statistical approach to the orientational effect theory with account of the influence of the two-particle correlation function of a crystal on diffusion processes. Peculiarities of fast particle movement in the crystal moving at small angles to crystallographic axes and planes are caused by a great number of correlated collisions of the beam particle with the crystal atoms during which the particle slightly deviates in each collision from the direction of its movement before the collision. Obtained is the kinetic equation for the distribution function over coordinates and velocities describing the movement of these particles in the crystal. Lacking the particle deceleration the equation describing movement of the beam particles in the averaged potential and their diffusion by velocities is also obtained. The main peculiarity of these equations is the fact that they take into account strong spatial non-uniformity in the crystal atom distribution [ru

  1. Observation of non-classical correlations in sequential measurements of photon polarization

    Suzuki, Yutaro; Iinuma, Masataka; Hofmann, Holger F

    2016-01-01

    A sequential measurement of two non-commuting quantum observables results in a joint probability distribution for all output combinations that can be explained in terms of an initial joint quasi-probability of the non-commuting observables, modified by the resolution errors and back-action of the initial measurement. Here, we show that the error statistics of a sequential measurement of photon polarization performed at different measurement strengths can be described consistently by an imaginary correlation between the statistics of resolution and back-action. The experimental setup was designed to realize variable strength measurements with well-controlled imaginary correlation between the statistical errors caused by the initial measurement of diagonal polarizations, followed by a precise measurement of the horizontal/vertical polarization. We perform the experimental characterization of an elliptically polarized input state and show that the same complex joint probability distribution is obtained at any measurement strength. (paper)

  2. Dissipative dynamics with the corrected propagator method. Numerical comparison between fully quantum and mixed quantum/classical simulations

    Gelman, David; Schwartz, Steven D.

    2010-01-01

    The recently developed quantum-classical method has been applied to the study of dissipative dynamics in multidimensional systems. The method is designed to treat many-body systems consisting of a low dimensional quantum part coupled to a classical bath. Assuming the approximate zeroth order evolution rule, the corrections to the quantum propagator are defined in terms of the total Hamiltonian and the zeroth order propagator. Then the corrections are taken to the classical limit by introducing the frozen Gaussian approximation for the bath degrees of freedom. The evolution of the primary part is governed by the corrected propagator yielding the exact quantum dynamics. The method has been tested on two model systems coupled to a harmonic bath: (i) an anharmonic (Morse) oscillator and (ii) a double-well potential. The simulations have been performed at zero temperature. The results have been compared to the exact quantum simulations using the surrogate Hamiltonian approach.

  3. On the importance of an accurate representation of the initial state of the system in classical dynamics simulations

    García-Vela, A.

    2000-05-01

    A definition of a quantum-type phase-space distribution is proposed in order to represent the initial state of the system in a classical dynamics simulation. The central idea is to define an initial quantum phase-space state of the system as the direct product of the coordinate and momentum representations of the quantum initial state. The phase-space distribution is then obtained as the square modulus of this phase-space state. The resulting phase-space distribution closely resembles the quantum nature of the system initial state. The initial conditions are sampled with the distribution, using a grid technique in phase space. With this type of sampling the distribution of initial conditions reproduces more faithfully the shape of the original phase-space distribution. The method is applied to generate initial conditions describing the three-dimensional state of the Ar-HCl cluster prepared by ultraviolet excitation. The photodissociation dynamics is simulated by classical trajectories, and the results are compared with those of a wave packet calculation. The classical and quantum descriptions are found in good agreement for those dynamical events less subject to quantum effects. The classical result fails to reproduce the quantum mechanical one for the more strongly quantum features of the dynamics. The properties and applicability of the phase-space distribution and the sampling technique proposed are discussed.

  4. Theory of linear physical systems theory of physical systems from the viewpoint of classical dynamics, including Fourier methods

    Guillemin, Ernst A

    2013-01-01

    An eminent electrical engineer and authority on linear system theory presents this advanced treatise, which approaches the subject from the viewpoint of classical dynamics and covers Fourier methods. This volume will assist upper-level undergraduates and graduate students in moving from introductory courses toward an understanding of advanced network synthesis. 1963 edition.

  5. Dynamical correlations for circular ensembles of random matrices

    Nagao, Taro; Forrester, Peter

    2003-01-01

    Circular Brownian motion models of random matrices were introduced by Dyson and describe the parametric eigenparameter correlations of unitary random matrices. For symmetric unitary, self-dual quaternion unitary and an analogue of antisymmetric Hermitian matrix initial conditions, Brownian dynamics toward the unitary symmetry is analyzed. The dynamical correlation functions of arbitrary number of Brownian particles at arbitrary number of times are shown to be written in the forms of quaternion determinants, similarly as in the case of Hermitian random matrix models

  6. Thermally activated magnetization reversal in monatomic magnetic chains on surfaces studied by classical atomistic spin-dynamics simulations

    Bauer, David S G; Mavropoulos, Phivos; Bluegel, Stefan; Lounis, Samir

    2011-01-01

    We analyse the spontaneous magnetization reversal of supported monatomic chains of finite length due to thermal fluctuations via atomistic spin-dynamics simulations. Our approach is based on the integration of the Landau-Lifshitz equation of motion of a classical spin Hamiltonian in the presence of stochastic forces. The associated magnetization lifetime is found to obey an Arrhenius law with an activation barrier equal to the domain wall energy in the chain. For chains longer than one domain wall width, the reversal is initiated by nucleation of a reversed magnetization domain primarily at the chain edge followed by a subsequent propagation of the domain wall to the other edge in a random-walk fashion. This results in a linear dependence of the lifetime on the chain length, if the magnetization correlation length is not exceeded. We studied chains of uniaxial and triaxial anisotropy and found that a triaxial anisotropy leads to a reduction of the magnetization lifetime due to a higher reversal attempt rate, even though the activation barrier is not changed.

  7. A COMPREHENSIVE STUDY OF HYDROGEN ADSORBING TO AMORPHOUS WATER ICE: DEFINING ADSORPTION IN CLASSICAL MOLECULAR DYNAMICS

    Dupuy, John L.; Lewis, Steven P.; Stancil, P. C. [Department of Physics and Astronomy and the Center for Simulational Physics, University of Georgia, Athens, GA 30602 (United States)

    2016-11-01

    Gas–grain and gas–phase reactions dominate the formation of molecules in the interstellar medium (ISM). Gas–grain reactions require a substrate (e.g., a dust or ice grain) on which the reaction is able to occur. The formation of molecular hydrogen (H{sub 2}) in the ISM is the prototypical example of a gas–grain reaction. In these reactions, an atom of hydrogen will strike a surface, stick to it, and diffuse across it. When it encounters another adsorbed hydrogen atom, the two can react to form molecular hydrogen and then be ejected from the surface by the energy released in the reaction. We perform in-depth classical molecular dynamics simulations of hydrogen atoms interacting with an amorphous water-ice surface. This study focuses on the first step in the formation process; the sticking of the hydrogen atom to the substrate. We find that careful attention must be paid in dealing with the ambiguities in defining a sticking event. The technical definition of a sticking event will affect the computed sticking probabilities and coefficients. Here, using our new definition of a sticking event, we report sticking probabilities and sticking coefficients for nine different incident kinetic energies of hydrogen atoms [5–400 K] across seven different temperatures of dust grains [10–70 K]. We find that probabilities and coefficients vary both as a function of grain temperature and incident kinetic energy over the range of 0.99–0.22.

  8. A cumulant functional for static and dynamic correlation

    Hollett, Joshua W.; Hosseini, Hessam; Menzies, Cameron

    2016-01-01

    A functional for the cumulant energy is introduced. The functional is composed of a pair-correction and static and dynamic correlation energy components. The pair-correction and static correlation energies are functionals of the natural orbitals and the occupancy transferred between near-degenerate orbital pairs, rather than the orbital occupancies themselves. The dynamic correlation energy is a functional of the statically correlated on-top two-electron density. The on-top density functional used in this study is the well-known Colle-Salvetti functional. Using the cc-pVTZ basis set, the functional effectively models the bond dissociation of H 2 , LiH, and N 2 with equilibrium bond lengths and dissociation energies comparable to those provided by multireference second-order perturbation theory. The performance of the cumulant functional is less impressive for HF and F 2 , mainly due to an underestimation of the dynamic correlation energy by the Colle-Salvetti functional.

  9. Macroscopic models for vehicular flows and crowd dynamics theory and applications classical and non–classical advanced mathematics for real life applications

    Rosini, Massimiliano Daniele

    2013-01-01

    This monograph  presents a systematic treatment of the theory for hyperbolic conservation laws and their applications to vehicular traffics and crowd dynamics. In the first part of the book, the author presents very basic considerations and gradually introduces the mathematical tools necessary to describe and understand the mathematical models developed in the following parts focusing on vehicular and pedestrian traffic. The book is a self-contained valuable resource for advanced courses in mathematical modeling, physics and civil engineering. A number of examples and figures facilitate a better understanding of the underlying concepts and motivations for the students. Important new techniques are presented, in particular the wave front tracking algorithm, the operator splitting approach, the non-classical theory of conservation laws and the constrained problems. This book is the first to present a comprehensive account of these fundamental new mathematical advances.  

  10. Interaction effects on dynamic correlations in noncondensed Bose gases

    Bezett, A.; Van Driel, H. J.; Mink, M. P.; Stoof, H. T C; Duine, R. A.

    2014-01-01

    We consider dynamic, i.e., frequency-dependent, correlations in noncondensed ultracold atomic Bose gases. In particular, we consider the single-particle correlation function and its power spectrum. We compute this power spectrum for a one-component Bose gas, and we show how it depends on the

  11. Asymmetric correlation of sovereign bond yield dynamics in the Eurozone

    Dajcman Silvo

    2013-01-01

    Full Text Available This paper examines the symmetry of correlation of sovereign bond yield dynamics between eight Eurozone countries (Austria, Belgium, France, Germany, Ireland, Italy, Portugal, and Spain in the period from January 3, 2000 to August 31, 2011. Asymmetry of correlation is investigated pair-wise by applying the test of Yongmiao Hong, Jun Tu, and Guofu Zhou (2007. Whereas the test of Hong, Tu, and Zhou (2007 is static, the present paper provides also a dynamic version of the test and identifies time periods when the correlation of Eurozone sovereign bond yield dynamics became asymmetric. We identified seven pairs of sovereign bond markets for which the null hypothesis of symmetry in correlation of sovereign bond yield dynamics can be rejected. Calculating rolling-window exceedance correlation, we found that the time-varying upper- (i.e. for positive yield changes and lower-tail correlations (i.e. for negative yield changes for pair-wise observed sovereign bond markets normally follow each other closely, yet during some time periods (for most pair-wise observed countries, these periods are around the September 11 attack on the New York City WTC and around the start of the Greek debt crisis the difference in correlation does increase. The results show that the upper- and lower-tail correlation was symmetric before the Eurozone debt crisis for most of the pair-wise observed sovereign bond markets but has become much less symmetric since then.

  12. Correlated Photon Dynamics in Dissipative Rydberg Media

    Zeuthen, Emil; Gullans, Michael J.; Maghrebi, Mohammad F.; Gorshkov, Alexey V.

    2017-07-01

    Rydberg blockade physics in optically dense atomic media under the conditions of electromagnetically induced transparency (EIT) leads to strong dissipative interactions between single photons. We introduce a new approach to analyzing this challenging many-body problem in the limit of a large optical depth per blockade radius. In our approach, we separate the single-polariton EIT physics from Rydberg-Rydberg interactions in a serialized manner while using a hard-sphere model for the latter, thus capturing the dualistic particle-wave nature of light as it manifests itself in dissipative Rydberg-EIT media. Using this approach, we analyze the saturation behavior of the transmission through one-dimensional Rydberg-EIT media in the regime of nonperturbative dissipative interactions relevant to current experiments. Our model is able to capture the many-body dynamics of bright, coherent pulses through these strongly interacting media. We compare our model with available experimental data in this regime and find good agreement. We also analyze a scheme for generating regular trains of single photons from continuous-wave input and derive its scaling behavior in the presence of imperfect single-photon EIT.

  13. An airloads theory for morphing airfoils in dynamic stall with experimental correlation

    Ahaus, Loren A.

    Helicopter rotor blades frequently encounter dynamic stall during normal flight conditions, limiting the applicability of classical thin-airfoil theory at large angles of attack. Also, it is evident that because of the largely different conditions on the advancing and retreating sides of the rotor, future rotorcraft may incorporate dynamically morphing airfoils (trailing-edge aps, dynamic camber, dynamic droop, etc.). Reduced-order aerodynamic models are needed for preliminary design and ight simulation. A unified model for predicting the airloads on a morphing airfoil in dynamic stall is presented, consisting of three components. First, a linear airloads theory allows for arbitrary airfoil deformations consistent with a morphing airfoil. Second, to capture the effects of the wake, the airloads theory is coupled to an induced ow model. Third, the overshoot and time delay associated with dynamic stall are modeled by a second-order dynamic filter, along the lines of the ONERA dynamic stall model. This paper presents a unified airloads model that allows arbitrary airfoil morphing with dynamic stall. Correlations with experimental data validate the theory.

  14. The dynamics of the H(+) + D(2) reaction: a comparison of quantum mechanical wavepacket, quasi-classical and statistical-quasi-classical results.

    Jambrina, P G; Aoiz, F J; Bulut, N; Smith, Sean C; Balint-Kurti, G G; Hankel, M

    2010-02-07

    A detailed study of the proton exchange reaction H(+) + D(2)(v = 0, j = 0) --> HD + D(+) on its ground 1(1)A' potential energy surface has been carried out using 'exact' close-coupled quantum mechanical wavepacket (WP-EQM), quasi-classical trajectory (QCT), and statistical quasi-classical trajectory (SQCT) calculations for a range of collision energies starting from the reaction threshold to 1.3 eV. The WP-EQM calculations include all total angular momenta up to J(max) = 50, and therefore the various dynamical observables are converged up to 0.6 eV. It has been found that it is necessary to include all Coriolis couplings to obtain reliable converged results. Reaction probabilities obtained using the different methods are thoroughly compared as a function of the total energy for a series of J values. Comparisons are also made of total reaction cross sections as function of the collision energy, and rate constants. In addition, opacity functions, integral cross sections (ICS) and differential cross sections (DCS) are presented at 102 meV, 201.3 meV and 524.6 meV collision energy. The agreement between the three sets of results is only qualitative. The QCT calculations fail to describe the overall reactivity and most of the dynamical observables correctly. At low collision energies, the QCT method is plagued by the lack of conservation of zero point energy, whilst at higher collision energies and/or total angular momenta, the appearance of an effective repulsive potential associated with the centrifugal motion "over" the well causes a substantial decrease of the reactivity. In turn, the statistical models overestimate the reactivity over the whole range of collision energies as compared with the WP-EQM method. Specifically, at sufficiently high collision energies the reaction cannot be deemed to be statistical and important dynamical effects seem to be present. In general the WP-EQM results lie in between those obtained using the QCT and SQCT methods. One of the main

  15. Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory.

    Vitale, Valerio; Dziedzic, Jacek; Albaugh, Alex; Niklasson, Anders M N; Head-Gordon, Teresa; Skylaris, Chris-Kriton

    2017-03-28

    Iterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using converged solutions from previous time steps. However, this must be done carefully, as not to break time-reversal symmetry, which negatively impacts energy conservation. Self-consistent schemes based on the extended Lagrangian formalism, where the initial guesses for the optimized quantities are treated as auxiliary degrees of freedom, constitute one elegant solution. We report on the performance of two integration schemes with the same underlying extended Lagrangian structure, which we both employ in two radically distinct regimes-in classical molecular dynamics simulations with the AMOEBA polarizable force field and in BOMD simulations with the Onetep linear-scaling density functional theory (LS-DFT) approach. Both integration schemes are found to offer significant improvements over the standard (unpropagated) molecular dynamics formulation in both the classical and LS-DFT regimes.

  16. Towards a formal definition of static and dynamic electronic correlations.

    Benavides-Riveros, Carlos L; Lathiotakis, Nektarios N; Marques, Miguel A L

    2017-05-24

    Some of the most spectacular failures of density-functional and Hartree-Fock theories are related to an incorrect description of the so-called static electron correlation. Motivated by recent progress in the N-representability problem of the one-body density matrix for pure states, we propose a method to quantify the static contribution to the electronic correlation. By studying several molecular systems we show that our proposal correlates well with our intuition of static and dynamic electron correlation. Our results bring out the paramount importance of the occupancy of the highest occupied natural spin-orbital in such quantification.

  17. Fokker-type dynamics with three-body correlations

    Salas, A.; Sanchez-Ron, J.M.

    1981-01-01

    Dynamical systems of N point particles without internal degrees of freedom are studied. Their equations of motion are derived from a Fokker-type variational principle with n-body correlations (n = 2,3,...,N), with special emphasis on the case n = 3. The distinction between n-body correlation and n-body effective force is analyzed in detail, with the help of an example. Maximal sets of independent three-body Poincare-invariant scalars are given. An example of three-body correlation formally similar to the usual two-body long-range scalar correlation is given and discussed. (author)

  18. How to interpret the results of medical time series data analysis: Classical statistical approaches versus dynamic Bayesian network modeling.

    Onisko, Agnieszka; Druzdzel, Marek J; Austin, R Marshall

    2016-01-01

    Classical statistics is a well-established approach in the analysis of medical data. While the medical community seems to be familiar with the concept of a statistical analysis and its interpretation, the Bayesian approach, argued by many of its proponents to be superior to the classical frequentist approach, is still not well-recognized in the analysis of medical data. The goal of this study is to encourage data analysts to use the Bayesian approach, such as modeling with graphical probabilistic networks, as an insightful alternative to classical statistical analysis of medical data. This paper offers a comparison of two approaches to analysis of medical time series data: (1) classical statistical approach, such as the Kaplan-Meier estimator and the Cox proportional hazards regression model, and (2) dynamic Bayesian network modeling. Our comparison is based on time series cervical cancer screening data collected at Magee-Womens Hospital, University of Pittsburgh Medical Center over 10 years. The main outcomes of our comparison are cervical cancer risk assessments produced by the three approaches. However, our analysis discusses also several aspects of the comparison, such as modeling assumptions, model building, dealing with incomplete data, individualized risk assessment, results interpretation, and model validation. Our study shows that the Bayesian approach is (1) much more flexible in terms of modeling effort, and (2) it offers an individualized risk assessment, which is more cumbersome for classical statistical approaches.

  19. Structural aspects of the solvation shell of lysine and acetylated lysine: A Car-Parrinello and classical molecular dynamics investigation

    Carnevale, V.; Raugei, S.

    2009-01-01

    Lysine acetylation is a post-translational modification, which modulates the affinity of protein-protein and/or protein-DNA complexes. Its crucial role as a switch in signaling pathways highlights the relevance of charged chemical groups in determining the interactions between water and biomolecules. A great effort has been recently devoted to assess the reliability of classical molecular dynamics simulations in describing the solvation properties of charged moieties. In the spirit of these investigations, we performed classical and Car-Parrinello molecular dynamics simulations on lysine and acetylated-lysine in aqueous solution. A comparative analysis between the two computational schemes is presented with a focus on the first solvation shell of the charged groups. An accurate structural analysis unveils subtle, yet statistically significant, differences which are discussed in connection to the significant electronic density charge transfer occurring between the solute and the surrounding water molecules.

  20. Reproducing Quantum Probability Distributions at the Speed of Classical Dynamics: A New Approach for Developing Force-Field Functors.

    Sundar, Vikram; Gelbwaser-Klimovsky, David; Aspuru-Guzik, Alán

    2018-04-05

    Modeling nuclear quantum effects is required for accurate molecular dynamics (MD) simulations of molecules. The community has paid special attention to water and other biomolecules that show hydrogen bonding. Standard methods of modeling nuclear quantum effects like Ring Polymer Molecular Dynamics (RPMD) are computationally costlier than running classical trajectories. A force-field functor (FFF) is an alternative method that computes an effective force field that replicates quantum properties of the original force field. In this work, we propose an efficient method of computing FFF using the Wigner-Kirkwood expansion. As a test case, we calculate a range of thermodynamic properties of Neon, obtaining the same level of accuracy as RPMD, but with the shorter runtime of classical simulations. By modifying existing MD programs, the proposed method could be used in the future to increase the efficiency and accuracy of MD simulations involving water and proteins.

  1. Dynamical correlations for vicious random walk with a wall

    Nagao, Taro

    2003-01-01

    A one-dimensional system of nonintersecting Brownian particles is constructed as the diffusion scaling limit of Fisher's vicious random walk model. N Brownian particles start from the origin at time t=0 and undergo mutually avoiding motion until a finite time t=T. Dynamical correlation functions among the walkers are exactly evaluated in the case with a wall at the origin. Taking an asymptotic limit N→∞, we observe discontinuous transitions in the dynamical correlations. It is further shown that the vicious walk model with a wall is equivalent to a parametric random matrix model describing the crossover between the Bogoliubov-deGennes universality classes

  2. Dynamic polarization in paramagnetic solids and microscopic correlation functions

    Boucher, Jean-Paul

    1972-01-01

    The different effects of Dynamic Nuclear Polarization in paramagnetic solids are described by means of a single thermodynamic formalism. In the case of large exchange interactions, the Overhauser effect correlated with nuclear relaxation time measurements can provide a way of studying correlation functions between electronic spins. This method is used to study the low-frequency behaviour of the microscopic spectral density which should diverge as ω → 0, in the case of a linear exchange chain. (author) [fr

  3. NATO Advanced Study Institute on International Summer School on Chaotic Dynamics and Transport in Classical and Quantum Systems

    Collet, P; Métens, S; Neishtadt, A; Zaslavsky, G; Chaotic Dynamics and Transport in Classical and Quantum Systems

    2005-01-01

    This book offers a modern updated review on the most important activities in today dynamical systems and statistical mechanics by some of the best experts in the domain. It gives a contemporary and pedagogical view on theories of classical and quantum chaos and complexity in hamiltonian and ergodic systems and their applications to anomalous transport in fluids, plasmas, oceans and atom-optic devices and to control of chaotic transport. The book is issued from lecture notes of the International Summer School on "Chaotic Dynamics and Transport in Classical and Quantum Systems" held in Cargèse (Corsica) 18th to the 30th August 2003. It reflects the spirit of the School to provide lectures at the post-doctoral level on basic concepts and tools. The first part concerns ergodicity and mixing, complexity and entropy functions, SRB measures, fractal dimensions and bifurcations in hamiltonian systems. Then, models of dynamical evolutions of transport processes in classical and quantum systems have been largely expla...

  4. A local dynamic correlation function from inelastic neutron scattering

    McQueeney, R.J.

    1997-01-01

    Information about local and dynamic atomic correlations can be obtained from inelastic neutron scattering measurements by Fourier transform of the Q-dependent intensity oscillations at a particular frequency. A local dynamic structure function, S(r,ω), is defined from the dynamic scattering function, S(Q,ω), such that the elastic and frequency-integrated limits correspond to the average and instantaneous pair-distribution functions, respectively. As an example, S(r,ω) is calculated for polycrystalline aluminum in a model where atomic motions are entirely due to harmonic phonons

  5. Quantum dynamical effects as a singular perturbation for observables in open quasi-classical nonlinear mesoscopic systems

    Berman, G.P.; Borgonovi, F.; Dalvit, D.A.R.

    2009-01-01

    We review our results on a mathematical dynamical theory for observables for open many-body quantum nonlinear bosonic systems for a very general class of Hamiltonians. We show that non-quadratic (nonlinear) terms in a Hamiltonian provide a singular 'quantum' perturbation for observables in some 'mesoscopic' region of parameters. In particular, quantum effects result in secular terms in the dynamical evolution, that grow in time. We argue that even for open quantum nonlinear systems in the deep quasi-classical region, these quantum effects can survive after decoherence and relaxation processes take place. We demonstrate that these quantum effects in open quantum systems can be observed, for example, in the frequency Fourier spectrum of the dynamical observables, or in the corresponding spectral density of noise. Estimates are presented for Bose-Einstein condensates, low temperature mechanical resonators, and nonlinear optical systems prepared in large amplitude coherent states. In particular, we show that for Bose-Einstein condensate systems the characteristic time of deviation of quantum dynamics for observables from the corresponding classical dynamics coincides with the characteristic time-scale of the well-known quantum nonlinear effect of phase diffusion.

  6. Correlation of systemic lupus erythematosus disease activity with classical complement (CH50 function and related protein levels

    Salesi M

    2008-09-01

    Full Text Available "nBackground: The components of the classical complement pathway play an important role in the pathogenesis of systemic lupus erythematosus (SLE and are reportedly useful biomarkers of disease activity. In this study, we evaluate disease activity, complement function (total hemolytic complement, CH50 and complement protein levels (C3, C4, C3d, C4d, SC5b-9, comparing the results of patients with active disease versus those with inactive disease."n"nMethods: This cross-sectional study included 78 hospitalized women with SLE, 24 of whom were in the active group, with SLE disease activity indexes (SLEDAI.2K of >6, and 54 in the inactive group, with SLEDAI.2K of ≤6. Serum CH50 was measured using a red blood cell hemolytic assay. C3 and C4 levels were determined by nephlometry and plasma levels of C3d, C4d, SC5b-9 by ELISA. The data were statistically analyzed using SPSS."n"nResults: The mean (±standard error C4d levels of the inactive group were significantly higher than those of the active group (23.39±1.1µg/ml and 16.9±1.6µg/ml, respectively; p=0.003. There was also a significant correlation between C3 and C4 levels (p=0.807. The mean values of the other proteins (C3, C4, CH50, SC5b-9, and C3d circulating immune complex concentrations were not significantly different between the inactive group vs. the active group: 89.35±6.8 vs. 85.54±7.6mg/dl, 18.33±2.3 vs. 20.45±2.4mg/dl, 149.03±4.3 vs. 157±4.3U, 1414.4±114.94 vs. 1471.1±216.9ng/ml, 9.43±0.96 vs. 13.31±3.16µgEq/ml, respectively (p>0.05."n"nConclusions: According to our results, C4d levels may be used as a biomarker of disease activity. The significant correlation between C3 and C4 may confirm the activity of the classical pathway in SLE patients."n"nKeywords: Systemic lupus erythematosus, CH50, C3, C4, C3d, C4d, SC5b-9, inactive, flare.

  7. Classical many-body theory with retarded interactions: Dynamical irreversibility and determinism without probabilities

    Zakharov, A.Yu., E-mail: Anatoly.Zakharov@novsu.ru; Zakharov, M.A., E-mail: ma_zakharov@list.ru

    2016-01-28

    The exact equations of motion for microscopic density of classical many-body system with account of inter-particle retarded interactions is derived. It is shown that interactions retardation leads to irreversible behavior of many-body systems. - Highlights: • A new form of equation of motion of classical many-body system is proposed. • Interactions retardation as one of the mechanisms of many-body system irreversibility. • Irreversibility and determinism without probabilities. • The possible way to microscopic foundation of thermodynamics.

  8. Correlation between noise and dynamics of cavitation bubbles

    Chahine, G.L.; Courbierre, P.; Garnaud, P.

    1979-01-01

    A correlation between bubble dynamics and emitted noise is made using high-speed photography and two differently located hydrophones. The effect of the proximity of a solid wall is investigated. An amplitude and time analysis is performed and damage observations are made by means of a scanning electron microscope

  9. Stationarity and Invertibility of a Dynamic Correlation Matrix

    M.J. McAleer (Michael)

    2017-01-01

    textabstractOne of the most widely-used multivariate conditional volatility models is the dynamic conditional correlation (or DCC) specification. However, the underlying stochastic process to derive DCC has not yet been established, which has made problematic the derivation of asymptotic

  10. A unified treatment of dynamics and scattering in classical and quantum statistical mechanics

    Prugovecki, E.

    1978-01-01

    The common formal features of classical and quantum statistical mechanics are investigated at three separate levels: at the level of L 2 spaces of wave-packets on GAMMA-space, of Liouville spaces B 2 consisting of density operators constructed from such wave-packets, and of phase-space representation spaces P of GAMMA distribution functions. It is shown that at the last level the formal similarities become so outstanding that all key quantities in P-space, such as Liouville operators, Hamiltonian functions, position and momentum observables, etc., are represented by expressions which to the zeroth order in (h/2π) coincide in the classical and quantum case, and in some instances coincide completely. Scattering theory on the B 2 Liouville spaces takes on the same formal appearance for classical and quantum statistical mechanics, and to the zeroth order in (h/2π) it coincides in both cases. This makes possible the formulation of a classical approximation to quantum scattering, and of a computational scheme for determining rhosup(out) from rhosup(in) for successive order of (h/2π). (Auth.)

  11. On the Hamiltonian and Lagrangian formulation of classical dynamics for particles with spin

    Ruijgrok, Th.W.; Vlist, H. van der

    The classical mechanics of nonrelativistic particles is generalized by also considering the spin components as canonical variables. Poisson-brackets and canonical transformations are discussed. The Lagrangian equations of motion are given and it is shown how rotational invariance leads to well known

  12. A comparison of quantum and classical dynamics of H2 dissociation on Cu(111)

    Kinnersley, A.; Darling, G.R.; Holloway, S.

    1996-01-01

    ground state. This subtracts from the problem the largest quantum degree of freedom with the consequence that broadly speaking, quantum and classical results for the dissociation as a function of initial rotational state and incidence angle agree well. One feature arising from the calculations...

  13. Thermal quantum and classical correlations in a two-qubit XX model in a nonuniform external magnetic field

    Hassan, Ali Saif M [Department of Physics, University of Amran, Amran (Yemen); Lari, Behzad; Joag, Pramod S, E-mail: alisaif73@gmail.co, E-mail: behzadlari1979@yahoo.co, E-mail: pramod@physics.unipune.ac.i [Department of Physics, University of Pune, Pune 411007 (India)

    2010-12-03

    We investigate how thermal quantum discord (QD) and classical correlations (CC) of a two-qubit one-dimensional XX Heisenberg chain in thermal equilibrium depend on the temperature of the bath as well as on nonuniform external magnetic fields applied to two qubits and varied separately. We show that the behavior of QD differs in many unexpected ways from the thermal entanglement (EOF). For the nonuniform case (B{sub 1} = -B{sub 2}), we find that QD and CC are equal for all values of (B{sub 1} = -B{sub 2}) and for different temperatures. We show that, in this case, the thermal states of the system belong to a class of mixed states and satisfy certain conditions under which QD and CC are equal. The specification of this class and the corresponding conditions are completely general and apply to any quantum system in a state in this class satisfying these conditions. We further find that the relative contributions of QD and CC can be controlled easily by changing the relative magnitudes of B{sub 1} and B{sub 2}. Finally, we connect our results with the monogamy relations between the EOF, CC and the QD of two qubits and the environment.

  14. A quantum-classical simulation of the nuclear dynamics in NO 2 and ...

    Administrator

    We perform the nuclear dynamics simulation to calculate the broad band as well as better resolved (a) ... The CIs significantly affect the molecular dynamics and henceforth ...... cluster with accessible 64 GB RAM and 1.65 GHz clock speed.

  15. Neural correlates of the perception of dynamic versus static facial expressions of emotion.

    Kessler, Henrik; Doyen-Waldecker, Cornelia; Hofer, Christian; Hoffmann, Holger; Traue, Harald C; Abler, Birgit

    2011-04-20

    This study investigated brain areas involved in the perception of dynamic facial expressions of emotion. A group of 30 healthy subjects was measured with fMRI when passively viewing prototypical facial expressions of fear, disgust, sadness and happiness. Using morphing techniques, all faces were displayed as still images and also dynamically as a film clip with the expressions evolving from neutral to emotional. Irrespective of a specific emotion, dynamic stimuli selectively activated bilateral superior temporal sulcus, visual area V5, fusiform gyrus, thalamus and other frontal and parietal areas. Interaction effects of emotion and mode of presentation (static/dynamic) were only found for the expression of happiness, where static faces evoked greater activity in the medial prefrontal cortex. Our results confirm previous findings on neural correlates of the perception of dynamic facial expressions and are in line with studies showing the importance of the superior temporal sulcus and V5 in the perception of biological motion. Differential activation in the fusiform gyrus for dynamic stimuli stands in contrast to classical models of face perception but is coherent with new findings arguing for a more general role of the fusiform gyrus in the processing of socially relevant stimuli.

  16. Geometric Structure of the Classical Lagrange-d’Alambert Principle and Its Application to Integrable Nonlinear Dynamical Systems

    Anatolij K. Prykarpatski

    2017-12-01

    Full Text Available The classical Lagrange-d’Alembert principle had a decisive influence on formation of modern analytical mechanics which culminated in modern Hamilton and Poisson mechanics. Being mainly interested in the geometric interpretation of this principle, we devoted our review to its deep relationships to modern Lie-algebraic aspects of the integrability theory of nonlinear heavenly type dynamical systems and its so called Lax-Sato counterpart. We have also analyzed old and recent investigations of the classical M. A. Buhl problem of describing compatible linear vector field equations, its general M.G. Pfeiffer and modern Lax-Sato type special solutions. Especially we analyzed the related Lie-algebraic structures and integrability properties of a very interesting class of nonlinear dynamical systems called the dispersionless heavenly type equations, which were initiated by Plebański and later analyzed in a series of articles. As effective tools the AKS-algebraic and related R -structure schemes are used to study the orbits of the corresponding co-adjoint actions, which are intimately related to the classical Lie-Poisson structures on them. It is demonstrated that their compatibility condition coincides with the corresponding heavenly type equations under consideration. It is also shown that all these equations originate in this way and can be represented as a Lax-Sato compatibility condition for specially constructed loop vector fields on the torus. Typical examples of such heavenly type equations, demonstrating in detail their integrability via the scheme devised herein, are presented.

  17. Spatio-temporal correlations in models of collective motion ruled by different dynamical laws.

    Cavagna, Andrea; Conti, Daniele; Giardina, Irene; Grigera, Tomas S; Melillo, Stefania; Viale, Massimiliano

    2016-11-15

    Information transfer is an essential factor in determining the robustness of biological systems with distributed control. The most direct way to study the mechanisms ruling information transfer is to experimentally observe the propagation across the system of a signal triggered by some perturbation. However, this method may be inefficient for experiments in the field, as the possibilities to perturb the system are limited and empirical observations must rely on natural events. An alternative approach is to use spatio-temporal correlations to probe the information transfer mechanism directly from the spontaneous fluctuations of the system, without the need to have an actual propagating signal on record. Here we test this method on models of collective behaviour in their deeply ordered phase by using ground truth data provided by numerical simulations in three dimensions. We compare two models characterized by very different dynamical equations and information transfer mechanisms: the classic Vicsek model, describing an overdamped noninertial dynamics and the inertial spin model, characterized by an underdamped inertial dynamics. By using dynamic finite-size scaling, we show that spatio-temporal correlations are able to distinguish unambiguously the diffusive information transfer mechanism of the Vicsek model from the linear mechanism of the inertial spin model.

  18. Estimation of the dynamics and rate of transmission of classical swine fever (hog cholera) in wild pigs.

    Hone, J; Pech, R; Yip, P

    1992-04-01

    Infectious diseases establish in a population of wildlife hosts when the number of secondary infections is greater than or equal to one. To estimate whether establishment will occur requires extensive experience or a mathematical model of disease dynamics and estimates of the parameters of the disease model. The latter approach is explored here. Methods for estimating key model parameters, the transmission coefficient (beta) and the basic reproductive rate (RDRS), are described using classical swine fever (hog cholera) in wild pigs as an example. The tentative results indicate that an acute infection of classical swine fever will establish in a small population of wild pigs. Data required for estimation of disease transmission rates are reviewed and sources of bias and alternative methods discussed. A comprehensive evaluation of the biases and efficiencies of the methods is needed.

  19. Structure of layered C[sub 60] on Si(100) surface studied by ab initio and classical molecular dynamics simulations

    Kawazoe, Yoshiyuki (Inst. for Materials Research, Tohoku Univ., Sendai (Japan)); Maruyama, Yutaka (Inst. for Materials Research, Tohoku Univ., Sendai (Japan)); Rafii-Tabar, H. (Inst. for Materials Research, Tohoku Univ., Sendai (Japan)); Ikeda, Makoto (Inst. for Materials Research, Tohoku Univ., Sendai (Japan)); Kamiyama, Hiroshi (Inst. for Materials Research, Tohoku Univ., Sendai (Japan)); Ohno, Kaoru (Inst. for Materials Research, Tohoku Univ., Sendai (Japan))

    1993-04-19

    The recent scanning tunnelling microscopy (STM) observations by Hashizume et al. concerning C[sub 60] buckeyballs deposited on an Si(100) surface revealed self-aligned c(4 x 4) and c(4 x 3) structures. Specific stripes on the buckeyballs in the STM images are also reported and this result proves that the buckeyballs on the Si surface are standing still, showing them to be pseudoatoms. A mixed-basis, all-electron calculation with the Car-Parinnello formalism has been introduced and performed to obtain a detailed understanding of the electronic states and dynamics of a single buckeyball. Based on the knowledge concerning a single buckeyball, a band structure calculation using the same formalism has been carried out and the experimental results have been explained clearly. A classical molecular dynamics simulation has also been performed to obtain the dynamics of the buckeyball motion on the Si surface. (orig.)

  20. Effects of temperature and isotopic substitution on electron attachment dynamics of guanine–cytosine base pair: Ring-polymer and classical molecular dynamics simulations

    Minoshima, Yusuke; Seki, Yusuke [Department of Chemistry, Saitama University, 255 Shimo-Okubo, Sakura-ku, Saitama City, Saitama 338-8570 (Japan); Takayanagi, Toshiyuki, E-mail: tako@mail.saitama-u.ac.jp [Department of Chemistry, Saitama University, 255 Shimo-Okubo, Sakura-ku, Saitama City, Saitama 338-8570 (Japan); Shiga, Motoyuki [Center for Computational Science and E-Systems, Japan Atomic Energy Agency, 148-4, Kashiwanoha Campus, 178-4 Wakashiba, Kashiwa, Chiba 277-0871 (Japan)

    2016-06-15

    Highlights: • Dynamics of excess electron attachment to guanine–cytosine base pair. • Ring-polymer and classical molecular dynamics simulations are performed. • Temperature and isotope substitution effects are investigated. - Abstract: The dynamical process of electron attachment to a guanine–cytosine pair in the normal (h-GC) and deuterated (d-GC) forms has been studied theoretically by semiclassical ring-polymer molecular dynamics (RPMD) simulations using the empirical valence bond model. The initially formed dipole-bound anion is converted rapidly to the valence-bound anion within about 0.1 ps in both h-GC and d-GC. However, the subsequent proton transfer in h-GC occurs with a rate five times greater than the deuteron transfer in d-GC. The change of rates with isotopic substitution and temperature variation in the RPMD simulations are quantitatively and qualitatively different from those in the classical molecular dynamics (MD) simulations, demonstrating the importance of nuclear quantum effects on the dynamics of this system.

  1. Effects of temperature and isotopic substitution on electron attachment dynamics of guanine–cytosine base pair: Ring-polymer and classical molecular dynamics simulations

    Minoshima, Yusuke; Seki, Yusuke; Takayanagi, Toshiyuki; Shiga, Motoyuki

    2016-01-01

    Highlights: • Dynamics of excess electron attachment to guanine–cytosine base pair. • Ring-polymer and classical molecular dynamics simulations are performed. • Temperature and isotope substitution effects are investigated. - Abstract: The dynamical process of electron attachment to a guanine–cytosine pair in the normal (h-GC) and deuterated (d-GC) forms has been studied theoretically by semiclassical ring-polymer molecular dynamics (RPMD) simulations using the empirical valence bond model. The initially formed dipole-bound anion is converted rapidly to the valence-bound anion within about 0.1 ps in both h-GC and d-GC. However, the subsequent proton transfer in h-GC occurs with a rate five times greater than the deuteron transfer in d-GC. The change of rates with isotopic substitution and temperature variation in the RPMD simulations are quantitatively and qualitatively different from those in the classical molecular dynamics (MD) simulations, demonstrating the importance of nuclear quantum effects on the dynamics of this system.

  2. Diagrammatic routes to nonlocal correlations beyond dynamical mean field theory

    Rohringer, G.; Hafermann, H.; Toschi, A.; Katanin, A. A.; Antipov, A. E.; Katsnelson, M. I.; Lichtenstein, A. I.; Rubtsov, A. N.; Held, K.

    2018-04-01

    Strong electronic correlations pose one of the biggest challenges to solid state theory. Recently developed methods that address this problem by starting with the local, eminently important correlations of dynamical mean field theory (DMFT) are reviewed. In addition, nonlocal correlations on all length scales are generated through Feynman diagrams, with a local two-particle vertex instead of the bare Coulomb interaction as a building block. With these diagrammatic extensions of DMFT long-range charge, magnetic, and superconducting fluctuations as well as (quantum) criticality can be addressed in strongly correlated electron systems. An overview is provided of the successes and results achieved, mainly for model Hamiltonians, and an outline is given of future prospects for realistic material calculations.

  3. $\\mathcal{C}$, $\\mathcal{P}$, $\\mathcal{T}$ operations and classical point charged particle dynamics

    Torromé, Ricardo Gallego

    2014-01-01

    The action of parity inversion, time inversion and charge conjugation operations on several differential equations for a classical point charged particle are described. Moreover, we consider the notion of {\\it symmetrized acceleration} $\\Delta_q$ that for models of point charged electrodynamics is sensitive to deviations from the standard Lorentz force equation. It is shown that $\\Delta_q$ can be observed with current or near future technology and that it is an useful quantity for probing rad...

  4. Probing electron correlation and nuclear dynamics in Momentum Space

    Deleuze, M S; Hajgato, B; Morini, F; Knippenberg, S

    2010-01-01

    Orbital imaging experiments employing Electron Momentum Spectroscopy are subject to many complications, such as distorted wave effects, conformational mobility in the electronic ground state, ultra-fast nuclear dynamics in the final state, or a dispersion of the ionization intensity over electronically excited (shake-up) configurations of the cation. The purpose of the present contribution is to illustrate how a proper treatment of these complications enables us to probe in momentum space the consequences of electron correlation and nuclear dynamics in neutral and cationic states.

  5. Quantum and quasi-classical collisional dynamics of O2–Ar at high temperatures

    Ulusoy, Inga S.; Andrienko, Daniil A.; Boyd, Iain D.; Hernandez, Rigoberto

    2016-01-01

    A hypersonic vehicle traveling at a high speed disrupts the distribution of internal states in the ambient flow and introduces a nonequilibrium distribution in the post-shock conditions. We investigate the vibrational relaxation in diatom-atom collisions in the range of temperatures between 1000 and 10 000 K by comparing results of extensive fully quantum-mechanical and quasi-classical simulations with available experimental data. The present paper simulates the interaction of molecular oxygen with argon as the first step in developing the aerothermodynamics models based on first principles. We devise a routine to standardize such calculations also for other scattering systems. Our results demonstrate very good agreement of vibrational relaxation time, derived from quantum-mechanical calculations with the experimental measurements conducted in shock tube facilities. At the same time, the quasi-classical simulations fail to accurately predict rates of vibrationally inelastic transitions at temperatures lower than 3000 K. This observation and the computational cost of adopted methods suggest that the next generation of high fidelity thermochemical models should be a combination of quantum and quasi-classical approaches.

  6. Flexible Bayesian Dynamic Modeling of Covariance and Correlation Matrices

    Lan, Shiwei

    2017-11-08

    Modeling covariance (and correlation) matrices is a challenging problem due to the large dimensionality and positive-definiteness constraint. In this paper, we propose a novel Bayesian framework based on decomposing the covariance matrix into variance and correlation matrices. The highlight is that the correlations are represented as products of vectors on unit spheres. We propose a variety of distributions on spheres (e.g. the squared-Dirichlet distribution) to induce flexible prior distributions for covariance matrices that go beyond the commonly used inverse-Wishart prior. To handle the intractability of the resulting posterior, we introduce the adaptive $\\\\Delta$-Spherical Hamiltonian Monte Carlo. We also extend our structured framework to dynamic cases and introduce unit-vector Gaussian process priors for modeling the evolution of correlation among multiple time series. Using an example of Normal-Inverse-Wishart problem, a simulated periodic process, and an analysis of local field potential data (collected from the hippocampus of rats performing a complex sequence memory task), we demonstrated the validity and effectiveness of our proposed framework for (dynamic) modeling covariance and correlation matrices.

  7. Dynamical coupling of plasmons and molecular excitations by hybrid quantum/classical calculations: time-domain approach

    Sakko, Arto; Rossi, Tuomas P; Nieminen, Risto M

    2014-01-01

    The presence of plasmonic material influences the optical properties of nearby molecules in untrivial ways due to the dynamical plasmon-molecule coupling. We combine quantum and classical calculation schemes to study this phenomenon in a hybrid system that consists of a Na 2 molecule located in the gap between two Au/Ag nanoparticles. The molecule is treated quantum-mechanically with time-dependent density-functional theory, and the nanoparticles with quasistatic classical electrodynamics. The nanoparticle dimer has a plasmon resonance in the visible part of the electromagnetic spectrum, and the Na 2 molecule has an electron-hole excitation in the same energy range. Due to the dynamical interaction of the two subsystems the plasmon and the molecular excitations couple, creating a hybridized molecular-plasmon excited state. This state has unique properties that yield e.g. enhanced photoabsorption compared to the freestanding Na 2 molecule. The computational approach used enables decoupling of the mutual plasmon-molecule interaction, and our analysis verifies that it is not legitimate to neglect the backcoupling effect when describing the dynamical interaction between plasmonic material and nearby molecules. Time-resolved analysis shows nearly instantaneous formation of the coupled state, and provides an intuitive picture of the underlying physics. (paper)

  8. Uncertain Dynamics, Correlation Effects, and Robust Investment Decisions

    Flor, Christian Riis; Hesel, Søren

    2015-01-01

    We analyze a firm's investment problem when the dynamics of project value and investment cost are uncertain. We provide an explicit solution using a robust method for an ambiguity averse firm taking this into account. Ambiguity aversion regarding a common risk factor impacts differently than...... ambiguity aversion regarding investment cost residual risk. Correlation between project value and investment cost matters; ambiguity aversion regarding common risk can decrease the investment probability only if correlation is positive. Ambiguity aversion regarding residual risk always increases...... the investment probability. When only project value is risky, volatility can monotonically decrease the investment threshold; this does not hold with the multiple prior method....

  9. Vortex dynamics and correlated disorder in high-{Tc} superconductors

    Vinokur, V.M.

    1993-08-01

    We develop a theory for the vortex motion in the presence of correlated disorder in the form of the twin boundaries and columnar defects. Mapping vortex trajectories onto boson world lines enables us to establish the duality of the vortex transport in the systems with correlated disorder and hopping conductivity of charged particles in 2D systems. A glassy-like dynamics of the vortex lines with zero linear-resistivity and strongly nonlinear current-voltage behavior as V {proportional_to} exp[{minus} const/J{sup {mu}}] in a Bose glass state is predicted.

  10. Genotype-phenotype correlation in FMF patients: A "non classic" recessive autosomal or "atypical" dominant autosomal inheritance?

    Procopio, V; Manti, S; Bianco, G; Conti, G; Romeo, A; Maimone, F; Arrigo, T; Cutrupi, M C; Salpietro, C; Cuppari, C

    2018-01-30

    Uncertainty remains on the pathogenetic mechanisms, model of inheritance as well as genotype-phenotype correlation of FMF disease. To investigate the impact of genetic factors on the FMF phenotype and the disease inheritance model. A total of 107 FMF patients were enrolled. Patients were diagnosed clinically. All patients underwent genetic analysis of the FMF locus on 16p13.3. 9 distinct mutations were detected. Specifically, the 85.98% of patients showed a heterozygous genotype. The most common genotypes were p.Met680Ile/wt and p.Met694Val/wt. The most frequent clinical findings were fever, abdominal pain, joint pain, thoracic pain, and erysipelas-like erythema. Analysis of clinical data did not detect any significant difference in clinical phenotype among heterozygous, homozygous as well as compound homozygous subjects, further supporting the evidence that, contrary to the recessive autosomal inheritance, heterozygous patients fulfilled the criteria of clinical FMF. Moreover, subjects with p.Met694Val/wt and p.Met680Ile/wt genotype reported the most severe clinical phenotype. p.Ala744Ser/wt, p.Glu148Gln/Met680Ile, p.Met680Ile/Met680Ile, p.Met680Ile/Met694Val, p.Pro369Ser/wt, p.Met694Ile/wt, p.Glu148Gln/Glu148Gln, p.Lys695Arg/wt resulted in 100% pathogenicity. The existence of a "non classic" autosomal recessive inheritance as well as of an "atypical" dominant autosomal inheritance with incomplete penetrance and variable expressivity cannot be excluded in FMF. Copyright © 2017 Elsevier B.V. All rights reserved.

  11. Dynamics of market correlations: taxonomy and portfolio analysis.

    Onnela, J-P; Chakraborti, A; Kaski, K; Kertész, J; Kanto, A

    2003-11-01

    The time dependence of the recently introduced minimum spanning tree description of correlations between stocks, called the "asset tree" has been studied in order to reflect the financial market taxonomy. The nodes of the tree are identified with stocks and the distance between them is a unique function of the corresponding element of the correlation matrix. By using the concept of a central vertex, chosen as the most strongly connected node of the tree, an important characteristic is defined by the mean occupation layer. During crashes, due to the strong global correlation in the market, the tree shrinks topologically, and this is shown by a low value of the mean occupation layer. The tree seems to have a scale-free structure where the scaling exponent of the degree distribution is different for "business as usual" and "crash" periods. The basic structure of the tree topology is very robust with respect to time. We also point out that the diversification aspect of portfolio optimization results in the fact that the assets of the classic Markowitz portfolio are always located on the outer leaves of the tree. Technical aspects such as the window size dependence of the investigated quantities are also discussed.

  12. Dynamics of market correlations: Taxonomy and portfolio analysis

    Onnela, J.-P.; Chakraborti, A.; Kaski, K.; Kertész, J.; Kanto, A.

    2003-11-01

    The time dependence of the recently introduced minimum spanning tree description of correlations between stocks, called the “asset tree” has been studied in order to reflect the financial market taxonomy. The nodes of the tree are identified with stocks and the distance between them is a unique function of the corresponding element of the correlation matrix. By using the concept of a central vertex, chosen as the most strongly connected node of the tree, an important characteristic is defined by the mean occupation layer. During crashes, due to the strong global correlation in the market, the tree shrinks topologically, and this is shown by a low value of the mean occupation layer. The tree seems to have a scale-free structure where the scaling exponent of the degree distribution is different for “business as usual” and “crash” periods. The basic structure of the tree topology is very robust with respect to time. We also point out that the diversification aspect of portfolio optimization results in the fact that the assets of the classic Markowitz portfolio are always located on the outer leaves of the tree. Technical aspects such as the window size dependence of the investigated quantities are also discussed.

  13. Dynamical properties for an ensemble of classical particles moving in a driven potential well with different time perturbation

    Costa, Diogo Ricardo da; Caldas, I.L.; Leonel, Edson D.

    2013-01-01

    We consider dynamical properties for an ensemble of classical particles confined to an infinite box of potential and containing a time-dependent potential well described by different nonlinear functions. For smooth functions, the phase space contains chaotic trajectories, periodic islands and invariant spanning curves preventing the unlimited particle diffusion along the energy axis. Average properties of the chaotic sea are characterised as a function of the control parameters and exponents describing their behaviour show no dependence on the perturbation functions. Given invariant spanning curves are present in the phase space, a sticky region was observed and show to modify locally the diffusion of the particles

  14. Spectral shapes of Ar-broadened HCl lines in the fundamental band by classical molecular dynamics simulations and comparison with experiments

    Tran, H., E-mail: ha.tran@lisa.u-pec.fr [Laboratoire Interuniversitaire des Systèmes Atmosphériques, UMR CNRS 7583, Université Paris Est Créteil, Université Paris Diderot, Institut Pierre-Simon Laplace, 94010 Créteil Cedex (France); Domenech, J.-L. [Instituto de Estructura de la Materia, Consejo Superior de Investigaciones Cientificas, (IEM-CSIC), Serrano 123, 28006 Madrid (Spain)

    2014-08-14

    Spectral shapes of isolated lines of HCl perturbed by Ar are investigated for the first time using classical molecular dynamics simulations (CMDS). Using reliable intermolecular potentials taken from the literature, these CMDS provide the time evolution of the auto-correlation function of the dipole moment, whose Fourier-Laplace transform leads to the absorption spectrum. In order to test these calculations, room temperature spectra of various lines in the fundamental band of HCl diluted in Ar are measured, in a large pressure range, with a difference-frequency laser spectrometer. Comparisons between measured and calculated spectra show that the CMDS are able to predict the large Dicke narrowing effect on the shape of HCl lines and to satisfactorily reproduce the shapes of HCl spectra at different pressures and for various rotational quantum numbers.

  15. Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation

    Rossi, Mariana; Kapil, Venkat; Ceriotti, Michele

    2018-03-01

    Generalized Langevin Equation (GLE) thermostats have been used very effectively as a tool to manipulate and optimize the sampling of thermodynamic ensembles and the associated static properties. Here we show that a similar, exquisite level of control can be achieved for the dynamical properties computed from thermostatted trajectories. We develop quantitative measures of the disturbance induced by the GLE to the Hamiltonian dynamics of a harmonic oscillator, and show that these analytical results accurately predict the behavior of strongly anharmonic systems. We also show that it is possible to correct, to a significant extent, the effects of the GLE term onto the corresponding microcanonical dynamics, which puts on more solid grounds the use of non-equilibrium Langevin dynamics to approximate quantum nuclear effects and could help improve the prediction of dynamical quantities from techniques that use a Langevin term to stabilize dynamics. Finally we address the use of thermostats in the context of approximate path-integral-based models of quantum nuclear dynamics. We demonstrate that a custom-tailored GLE can alleviate some of the artifacts associated with these techniques, improving the quality of results for the modeling of vibrational dynamics of molecules, liquids, and solids.

  16. From Classical to Quantum: New Canonical Tools for the Dynamics of Gravity

    Höhn, P.A.

    2012-01-01

    In a gravitational context, canonical methods offer an intuitive picture of the dynamics and simplify an identification of the degrees of freedom. Nevertheless, extracting dynamical information from background independent approaches to quantum gravity is a highly non-trivial challenge. In this

  17. Dynamic correlations between heart and brain rhythm during Autogenic meditation

    Kim, Dae-Keun; Lee, Kyung-Mi; Kim, Jongwha; Whang, Min-Cheol; Kang, Seung Wan

    2013-01-01

    This study is aimed to determine significant physiological parameters of brain and heart under meditative state, both in each activities and their dynamic correlations. Electrophysiological changes in response to meditation were explored in 12 healthy volunteers who completed 8 weeks of a basic training course in autogenic meditation. Heart coherence, representing the degree of ordering in oscillation of heart rhythm intervals, increased significantly during meditation. Relative EEG alpha pow...

  18. Dynamic Hebbian Cross-Correlation Learning Resolves the Spike Timing Dependent Plasticity Conundrum

    Tjeerd V. olde Scheper

    2018-01-01

    Full Text Available Spike Timing-Dependent Plasticity has been found to assume many different forms. The classic STDP curve, with one potentiating and one depressing window, is only one of many possible curves that describe synaptic learning using the STDP mechanism. It has been shown experimentally that STDP curves may contain multiple LTP and LTD windows of variable width, and even inverted windows. The underlying STDP mechanism that is capable of producing such an extensive, and apparently incompatible, range of learning curves is still under investigation. In this paper, it is shown that STDP originates from a combination of two dynamic Hebbian cross-correlations of local activity at the synapse. The correlation of the presynaptic activity with the local postsynaptic activity is a robust and reliable indicator of the discrepancy between the presynaptic neuron and the postsynaptic neuron's activity. The second correlation is between the local postsynaptic activity with dendritic activity which is a good indicator of matching local synaptic and dendritic activity. We show that this simple time-independent learning rule can give rise to many forms of the STDP learning curve. The rule regulates synaptic strength without the need for spike matching or other supervisory learning mechanisms. Local differences in dendritic activity at the synapse greatly affect the cross-correlation difference which determines the relative contributions of different neural activity sources. Dendritic activity due to nearby synapses, action potentials, both forward and back-propagating, as well as inhibitory synapses will dynamically modify the local activity at the synapse, and the resulting STDP learning rule. The dynamic Hebbian learning rule ensures furthermore, that the resulting synaptic strength is dynamically stable, and that interactions between synapses do not result in local instabilities. The rule clearly demonstrates that synapses function as independent localized

  19. Dynamics of correlation-frozen antinodal quasiparticles in superconducting cuprates

    Cilento, Federico; Manzoni, Giulia; Sterzi, Andrea; Peli, Simone; Ronchi, Andrea; Crepaldi, Alberto; Boschini, Fabio; Cacho, Cephise; Chapman, Richard; Springate, Emma; Eisaki, Hiroshi; Greven, Martin; Berciu, Mona; Kemper, Alexander F.; Damascelli, Andrea; Capone, Massimo; Giannetti, Claudio; Parmigiani, Fulvio

    2018-01-01

    Many puzzling properties of high–critical temperature (Tc) superconducting (HTSC) copper oxides have deep roots in the nature of the antinodal quasiparticles, the elementary excitations with wave vector parallel to the Cu–O bonds. These electronic states are most affected by the onset of antiferromagnetic correlations and charge instabilities, and they host the maximum of the anisotropic superconducting gap and pseudogap. We use time-resolved extreme-ultraviolet photoemission with proper photon energy (18 eV) and time resolution (50 fs) to disclose the ultrafast dynamics of the antinodal states in a prototypical HTSC cuprate. After photoinducing a nonthermal charge redistribution within the Cu and O orbitals, we reveal a dramatic momentum-space differentiation of the transient electron dynamics. Whereas the nodal quasiparticle distribution is heated up as in a conventional metal, new quasiparticle states transiently emerge at the antinodes, similarly to what is expected for a photoexcited Mott insulator, where the frozen charges can be released by an impulsive excitation. This transient antinodal metallicity is mapped into the dynamics of the O-2p bands, thus directly demonstrating the intertwining between the low- and high-energy scales that is typical of correlated materials. Our results suggest that the correlation-driven freezing of the electrons moving along the Cu–O bonds, analogous to the Mott localization mechanism, constitutes the starting point for any model of high-Tc superconductivity and other exotic phases of HTSC cuprates. PMID:29507885

  20. Correlation of Spatially Filtered Dynamic Speckles in Distance Measurement Application

    Semenov, Dmitry V.; Nippolainen, Ervin; Kamshilin, Alexei A.; Miridonov, Serguei V.

    2008-01-01

    In this paper statistical properties of spatially filtered dynamic speckles are considered. This phenomenon was not sufficiently studied yet while spatial filtering is an important instrument for speckles velocity measurements. In case of spatial filtering speckle velocity information is derived from the modulation frequency of filtered light power which is measured by photodetector. Typical photodetector output is represented by a narrow-band random noise signal which includes non-informative intervals. Therefore more or less precious frequency measurement requires averaging. In its turn averaging implies uncorrelated samples. However, conducting research we found that correlation is typical property not only of dynamic speckle patterns but also of spatially filtered speckles. Using spatial filtering the correlation is observed as a response of measurements provided to the same part of the object surface or in case of simultaneously using several adjacent photodetectors. Found correlations can not be explained using just properties of unfiltered dynamic speckles. As we demonstrate the subject of this paper is important not only from pure theoretical point but also from the point of applied speckle metrology. E.g. using single spatial filter and an array of photodetector can greatly improve accuracy of speckle velocity measurements

  1. Salivary gland masses. Dynamic MR imaging and pathologic correlation

    Park, Jinho; Inoue, Shingo; Ishizuka, Yasuhito; Shindo, Hiroaki; Kawanishi, Masayuki; Kakizaki, Dai; Abe, Kimihiko; Ebihara, Yoshiro

    1997-01-01

    To evaluate the efficiency of dynamic contrast-enhanced magnetic resonance imaging (MRI) for the diagnosis of salivary gland masses. We retrospectively examined 19 salivary gland masses that were pathologically diagnosed by surgical operation or biopsy. We obtained T1- and T2-weighted images on MRI, performed dynamic studies on each mass and examined the correlation between enhancement patterns and pathological findings. Four enhancement patterns were recognized on contrast-enhanced MRI: type 1 showed marked, homogeneous enhancement; type 2 slights, homogeneous enhancement; type 3 marginal enhancement; and type 4 poor enhancement of the mass. Most pleomorphic adenomas had a type 1 enhancement pattern, but two had a type 2 pattern. Pathologically, each mass enhancement pattern had different tumor cell and matrix components. Warthin's tumor generally showed the type 4 pattern. Primary malignant tumors of the salivary gland all showed the type 3 pattern, and pathological specimens showed many tumor cells along the marginal portion of the tumor. One inflammatory cyst and one Warthin's tumor also showed the type 3 pattern. Except for metastatic renal cell carcinoma, the enhancement patterns of late phase images and dynamic study images were the same. Dynamic MRI added little diagnostic information about salivary gland masses, but the contrast-enhanced MR features correlated well with the pathological findings. (author)

  2. Correlation of energy balance method to dynamic pipe rupture analysis

    Kuo, H.H.; Durkee, M.

    1983-01-01

    When using an energy balance approach in the design of pipe rupture restraints for nuclear power plants, the NRC specifies in its Standard Review Plan 3.6.2 that the input energy to the system must be multiplied by a factor of 1.1 unless a lower value can be justified. Since the energy balance method is already quite conservative, an across-the-board use of 1.1 to amplify the energy input appears unneccessary. The paper's purpose is to show that this 'correlation factor' could be substantially less than unity if certain design parameters are met. In this paper, result of nonlinear dynamic analyses were compared to the results of the corresponding analyses based on the energy balance method which assumes constant blowdown forces and rigid plastic material properties. The appropriate correlation factors required to match the energy balance results with the dynamic analyses results were correlated to design parameters such as restraint location from the break, yield strength of the energy absorbing component, and the restraint gap. It is shown that the correlation factor is related to a single nondimensional design parameter and can be limited to a value below unity if appropriate design parameters are chosen. It is also shown that the deformation of the restraints can be related to dimensionless system parameters. This, therefore, allows the maximum restraint deformation to be evaluated directly for design purposes. (orig.)

  3. The effect of classical and quantum dynamics on vibrational frequency shifts of H2 in clathrate hydrates

    Plattner, Nuria; Meuwly, Markus

    2014-01-01

    Vibrational frequency shifts of H 2 in clathrate hydrates are important to understand the properties and elucidate details of the clathrate structure. Experimental spectra of H 2 in clathrate hydrates have been measured for different clathrate compositions, temperatures, and pressures. In order to establish reliable relationships between the clathrate structure, dynamics, and observed frequencies, calculations of vibrational frequency shifts in different clathrate environments are required. In this study, a combination of classical molecular dynamics simulations, electronic structure calculations, and quantum dynamical simulation is used to calculate relative vibrational frequencies of H 2 in clathrate hydrates. This approach allows us to assess dynamical effects and simulate the change of vibrational frequencies with temperature and pressure. The frequency distributions of the H 2 vibrations in the different clathrate cage types agree favorably with experiment. Also, the simulations demonstrate that H 2 in the 5 12 cage is more sensitive to the details of the environment and to quantum dynamical effects, in particular when the cage is doubly occupied. We show that for the 5 12 cage quantum effects lead to frequency increases and double occupation is unlikely. This is different for the 5 12 6 4 cages for which higher occupation numbers than one H 2 per cage are likely

  4. Discrete Dynamical Systems Meet the Classic Monkey-and-the-Bananas Problem.

    Gannon, Gerald E.; Martelli, Mario U.

    2001-01-01

    Presents a solution of the three-sailors-and-the-bananas problem and attempts a generalization. Introduces an interesting way of looking at the mathematics with an idea drawn from discrete dynamical systems. (KHR)

  5. Classical and quantum dynamics of a gravitational theory with absolute teleparallelism

    Azeredo Campos, R. de.

    1984-01-01

    The dynamics of an alternative theory of gravitation with absolute teleparallelism is sustied. In the Cauchy problem of this theory four constraint relations are obtained, as in general relativity, because of the existence of the manifold mapping group. Propagation equations for the dynamical variables are also derived by applying Dirac's Hamiltonian methods. In addition, an algebra of generators related to the global Lorentz group and the correspondence principle leading to a quantum version of the theory are also discussed. (author) [pt

  6. Breast MR imaging: correlation of high resolution dynamic MR findings with prognostic factors

    Lee, Shin Ho; Cho, Nariya; Chung, Hye Kyung; Kim, Seung Ja; Cho, Kyung Soo; Moon, Woo Kyung; Cho, Joo Hee

    2005-01-01

    We wanted to correlate the kinetic and morphologic MR findings of invasive breast cancer with the classical and molecular prognostic factors. Eighty-seven patients with invasive ductal carcinoma NOS underwent dynamic MR imaging at 1.5 T, and with using the T1-weighted 3D FLASH technique. The morphologic findings (shape, margin, internal enhancement of the mass or the enhancement distribution and the internal enhancement of any non-mass lesion) and the kinetic findings (the initial phase and the delayed phase of the time-signal. Intensity curve) were interpreted using a ACR BI-RADS-MRI lexicon. We correlate MR findings with histopathologic prognostic factors (tumor size, lymph node status and tumor grade) and the immunohistochemically detected biomarkers (ER, PR, ρ 53, c-erbB-2, EGFR and Ki-67). Univariate and multivariate statistical analyses were than performed. Among the MR findings, a spiculated margin, rim enhancement and washout were significantly correlated with the prognostic factors. A spiculated margin was independently associated with the established predictors of a good prognosis (a lower histologic and nuclear grade, positive ER and PR) and rim enhancement was associated with a poor prognosis (a higher histologic and nuclear grade, negative ER and PR). Wash out was a independent predictor of Ki-67 activity. Some of the findings of high resolution dynamic MR imaging were associated with the prognostic factors, and these findings may predict the prognosis of breast cancer

  7. A study of quadrupole dynamics: quantification of classical motion chaos, and new features of the coherent states model

    Baran, V.

    1995-01-01

    The thesis has three main parts. In the first part a fourth order quadrupole boson Hamiltonian is semi classically treated through a time-dependent variational principle (TDVP), the variational states being of coherent type for the boson operators b 20 + and 1/√2 (b 22 + + b 2-2 + ). The static ground state is studied as a function of the parameters involved in the model Hamiltonian. Linearizing the classical equations of motion one obtains the RPA approach for the many boson correlations. There are two RPA roots which describe the beta and gamma vibrations, respectively. Several quantization procedures for both small and large amplitude regimes are discussed. The quantized Hamiltonians are compared with some others which were previously obtained by using different methods. A special attention is paid to the quantal states associated to some of the peaks appearing in the Fourier spectrum of the classical action density. Some of the quantal states exhibit a pronounced anharmonic structure. Therefore the procedure may be used for a unified description of small and large amplitude regimes. In the next part the semiclassical foundations of the Coherent State Model are established using the formalism elaborated in the previous section. In the third part the semiclassical treatment through a time-dependent variational principle (TDVP) of the fourth order quadrupole boson Hamiltonian H is continued. In the parameter space of H there are regions, conventionally called as 'nuclear phases', determining specific static properties. Several ground states corresponding to different equilibrium shapes are found as static solutions of classical equations of motion. The non-integrable system may follow a chaotic trajectory. The mechanism of destroying the tori bearing regular orbits and the onset of chaos may depend on nuclear phase. The regular and chaotic motions are analyzed in terms of Poincare sections and Lyapunov largest exponent. Specific features of various phases are

  8. Three-dimensional lagrangian approach to the classical relativistic dynamics of directly interacting particles

    Gaida, R.P.; Kluchkousky, Ya.B.; Tretyak, V.I.

    1987-01-01

    In the present report the main attention is paid to the interrelations of various three-dimensional approaches and to the relation of the latter to the Fokker-type action formalism; the problem of the correspondence between three-dimensional descriptions and singular Lagrangian formalism will be shortly concerned. The authors start with the three-dimensional Lagrangian formulation of the classical RDIT. The generality of this formalism enables, similarly as in the non-relativistic case, to consider it as a central link explaining naturally a number of features of other three-dimensional approaches, namely Newtonian (based directly on second order equations of motion) and Hamiltonian ones). It is also capable of describing four-dimensional manifestly covariant models using Fokker action integrals and singular Lagrangians

  9. PREFACE: IARD 2010: The 7th Biennial Conference on Classical and Quantum Relativistic Dynamics of Particles and Fields

    Horwitz, Lawrence; Hu, Bei-Lok; Lee, Da-Shin; Gill, Tepper; Land, Martin

    2011-12-01

    relativity. The opening session of IARD 2010 was held jointly with the closing seesion of the RQI-N workshop on relativistic quantum information that took place from 28-30 May. This joint meeting emphasized the importance of including dynamical models in relativistic quantum information theory, and of utilizing the perspective of quantum information in extracting results with strong implications for application in relativistic dynamics. Topics discussed at the conference and reported in this volume included investigations into problems in general relativity, relations between quantum field theory, cosmology and, in its statistical aspects, to the extraction of classical attributes of macroscopic quantum systems. There was also a very fundamental study by David R Finkelstein, of the stucture of spacetime itself, posing the possibility that the spacetime manifold emerges from an underlying quantum complex, composed of simplices with spin 1/2 and Fermi statistics, resulting in the regularization of the Standard Model and perhaps a regularized structure for quantum gravity. H T Cho and B L Hu study the vacuum expectation value of the stress energy tensor of a minimally coupled massless scalar field and its role as a source in the Einstein-Langevin equations of quantum gravity, governing the induced metric of fluctuations above the mean field dynamics of the semiclassical theory. C H Chou, B L Hu and Y Subasi study macroscopic quantum phenomena from the point of view of correlations, coupling and criticality, and explain how a macroscopic quantum system may, in this way, acquire classical attributes but still retain some quantum features. S Y Lin discusses a connection with quantum information science as one of the consequences of his work on local projective measurements on relativistic fields. In the field of cosmology, F H Ho and J M Nester study Poincaré gauge theory with a metric compatible connection to an independent dynamics associated with torsion and curvature. They

  10. Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings

    Pittner, Jiri; Lischka, Hans; Barbatti, Mario

    2009-01-01

    The usage of time-derivative non-adiabatic coupling terms and partially coupled time-dependent equations are investigated to accelerate non-adiabatic dynamics simulations at multireference configuration interaction (MRCI) level. The quality of the results and computational costs are compared against non-adiabatic benchmark dynamics calculations using non-adiabatic coupling vectors. In the comparison between the time-derivative couplings and coupling vectors, deviations in the adiabatic population of individual trajectories were observed in regions of rapid variation of the coupling terms. They, however, affected the average adiabatic population to only about 5%. For small multiconfiguration spaces, dynamics with time-derivative couplings are significantly faster than those with coupling vectors. This relation inverts for larger configuration spaces. The use of the partially coupled equations approach speeds up the simulations significantly while keeping the deviations in the population below few percent. Imidazole and the methaniminium cation are used as test examples

  11. Collective dynamics in noble-gas and other very simple classical fluids

    U.Bafile

    2008-03-01

    Full Text Available Rare gases and their liquids are the simplest systems to study for accurate investigations of the collective dynamics of fluid matter. Much work has been done using different spectroscopic techniques, molecular-dynamics simulations, and theoretical developments, in order to gain insight into the microscopic processes involved, in particular, in the propagation of acoustic excitations in gases and liquids. Here we briefly review the interpretation schemes currently applied to the characterization of such excitations, and recall a few results obtained from the analysis of rare-gas fluids and other very simple systems.

  12. Bipartite non-classical correlations for a lossy two connected qubit-cavity systems: trace distance discord and Bell's non-locality

    Mohamed, Abdel-Baset A.

    2018-04-01

    In this paper, some non-classical correlations are investigated for bipartite partitions of two qubits trapped in two spatially separated cavities connected by an optical fiber. The results show that the trace distance discord and Bell's non-locality introduce other quantum correlations beyond the entanglement. Moreover, the correlation functions of the trace distance discord and the Bell's non-locality are very sensitive to the initial correlations, the coupling strengths, and the dissipation rates of the cavities. The fluctuations of the correlation functions between their initial values and gained (loss) values appear due to the unitary evolution of the system. These fluctuations depend on the chosen initial correlations between the two subsystems. The maximal violations of Bell's inequality occur when the logarithmic negativity and the trace distance discord reach certain values. It is shown that the robustness of the non-classical correlations, against the dissipation rates of the cavities, depends on the bipartite partitions reduced density matrices of the system, and is also greatly enhanced by choosing appropriate coupling strengths.

  13. Comparing Classical Water Models Using Molecular Dynamics to Find Bulk Properties

    Kinnaman, Laura J.; Roller, Rachel M.; Miller, Carrie S.

    2018-01-01

    A computational chemistry exercise for the undergraduate physical chemistry laboratory is described. In this exercise, students use the molecular dynamics package Amber to generate trajectories of bulk liquid water for 4 different water models (TIP3P, OPC, SPC/E, and TIP4Pew). Students then process the trajectory to calculate structural (radial…

  14. From Classical to Quantum: New Canonical Tools for the Dynamics of Gravity

    Höhn, P. A.

    2012-05-01

    In a gravitational context, canonical methods offer an intuitive picture of the dynamics and simplify an identification of the degrees of freedom. Nevertheless, extracting dynamical information from background independent approaches to quantum gravity is a highly non-trivial challenge. In this thesis, the conundrum of (quantum) gravitational dynamics is approached from two different directions by means of new canonical tools. This thesis is accordingly divided into two parts: In the first part, a general canonical formalism for discrete systems featuring a variational action principle is developed which is equivalent to the covariant formulation following directly from the action. This formalism can handle evolving phase spaces and is thus appropriate for describing evolving lattices. Attention will be devoted to a characterization of the constraints, symmetries and degrees of freedom appearing in such discrete systems which, in the case of evolving phase spaces, is time step dependent. The advantage of this formalism is that it does not depend on the particular discretization and, hence, is suitable for coarse graining procedures. This formalism is applicable to discrete mechanics, lattice field theories and discrete gravity models---underlying some approaches to quantum gravity---and, furthermore, may prove useful for numerical imple mentations. For concreteness, these new tools are employed to formulate Regge Calculus canonically as a theory of the dynamics of discrete hypersurfaces in discrete spacetimes, thereby removing a longstanding obstacle to connecting covariant simplicial gravity models with canonical frameworks. This result is interesting in view of several background independent approaches to quantum gravity. In addition, perturbative expansions around symmetric background solutions of Regge Calculus are studied up to second order. Background gauge modes generically become propagating at second order as a consequence of a symmetry breaking. In the

  15. Higher-Order Extended Lagrangian Born-Oppenheimer Molecular Dynamics for Classical Polarizable Models.

    Albaugh, Alex; Head-Gordon, Teresa; Niklasson, Anders M N

    2018-02-13

    Generalized extended Lagrangian Born-Oppenheimer molecular dynamics (XLBOMD) methods provide a framework for fast iteration-free simulations of models that normally require expensive electronic ground state optimizations prior to the force evaluations at every time step. XLBOMD uses dynamically driven auxiliary degrees of freedom that fluctuate about a variationally optimized ground state of an approximate "shadow" potential which approximates the true reference potential. While the requirements for such shadow potentials are well understood, constructing such potentials in practice has previously been ad hoc, and in this work, we present a systematic development of XLBOMD shadow potentials that match the reference potential to any order. We also introduce a framework for combining friction-like dissipation for the auxiliary degrees of freedom with general-order integration, a combination that was not previously possible. These developments are demonstrated with a simple fluctuating charge model and point induced dipole polarization models.

  16. Classical description of dynamical many-body systems with central forces, spin-orbit forces and spin-spin forces

    Goepfert, A.

    1994-01-01

    This thesis develops a new model, and related numerical methods, to describe classical time-dependent many-body systems interacting through central forces, spin-orbit forces and spin-spin forces. The model is based on two-particle interactions. The two-body forces consist of attractive and repulsive parts. In this model the investigated multi-particle systems are self-bound. Also the total potential of the whole ensemble is derived from the two-particle potential and is not imposed 'from outside'. Each particle has the three degrees of freedom of its centre-of-mass motion and the spin degree of freedom. The model allows for the particles to be either charged or uncharged. Furthermore, each particle has an angular momentum, an intrinsic spin, and a magnetic dipole moment. Through the electromagnetic forces between these charges and moments there arise dynamical couplings between them. The internal interactions between the charges and moments are well described by electromagnetic coupling mechanisms. In fact, compared to conventional classical molecular dynamics calculations in van der Waals clusters, which have no spin degrees of freedom, or for Heisenberg spin Systems, which have no orbital degrees of freedom, the model presented here contains both types of degrees of freedom with a highly non-trivial coupling. The model allows to study the fundamental effects resulting from the dynamical coupling of the spin and the orbital-motion sub-systems. In particular, the dynamics of the particle mass points show a behaviour basically different from the one of particles in a potential with only central forces. Furthermore, a special type of quenching procedure was invented, which tends to drive the multi-particle Systems into states with highly periodic, non-ergodic behaviour. Application of the model to cluster simulations has provided evidence that the model can also be used to investigate items like solid-to-liquid phase transitions (melting), isomerism and specific heat

  17. Uranium mineralization and unconformities: how do they correlate? - A look beyond the classic unconformity-type deposit model?

    Markwitz, Vanessa; Porwal, Alok; Campbell McCuaig, T.; Kreuzer, Oliver P.

    2010-05-01

    Uranium deposits are usually classified based on the characteristics of their host rocks and geological environments (Dahlkamp, 1993; OECD/NEA Red Book and IAEA, 2000; Cuney, 2009). The traditional unconformity-related deposit types are the most economical deposits in the world, with the highest grades amongst all uranium deposit types. In order to predict undiscovered uranium deposits, there is a need to understand the spatial association of uranium mineralization with structures and unconformities. Hydrothermal uranium deposits develop by uranium enriched fluids from source rocks, transported along permeable pathways to their depositional environment. Unconformities are not only separating competent from incompetent sequences, but provide the physico-chemical gradient in the depositional environment. They acted as important fluid flow pathways for uranium to migrate not only for surface-derived oxygenated fluids, but also for high oxidized metamorphic and magmatic fluids, dominated by their geological environment in which the unconformities occur. We have carried out comprehensive empirical spatial analyses of various types of uranium deposits in Australia, and first results indicate that there is a strong spatial correlation between unconformities and uranium deposits, not only for traditional unconformity-related deposits but also for other styles. As a start we analysed uranium deposits in Queensland and in particular Proterozoic metasomatic-related deposits in the Mount Isa Inlier and Late Carboniferous to Early Permian volcanic-hosted uranium occurrences in Georgetown and Charters Towers Regions show strong spatial associations with contemporary and older unconformities. The Georgetown Inlier in northern Queensland consists of a diverse range of rocks, including Proterozoic and early Palaeozoic metamorphic rocks and granites and late Palaeozoic volcanic rocks and related granites. Uranium-molybdenum (+/- fluorine) mineralization in the Georgetown inlier

  18. Dynamical manifestations of quantum chaos: correlation hole and bulge

    Torres-Herrera, E. J.; Santos, Lea F.

    2017-10-01

    A main feature of a chaotic quantum system is a rigid spectrum where the levels do not cross. We discuss how the presence of level repulsion in lattice many-body quantum systems can be detected from the analysis of their time evolution instead of their energy spectra. This approach is advantageous to experiments that deal with dynamics, but have limited or no direct access to spectroscopy. Dynamical manifestations of avoided crossings occur at long times. They correspond to a drop, referred to as correlation hole, below the asymptotic value of the survival probability and to a bulge above the saturation point of the von Neumann entanglement entropy and the Shannon information entropy. By contrast, the evolution of these quantities at shorter times reflects the level of delocalization of the initial state, but not necessarily a rigid spectrum. The correlation hole is a general indicator of the integrable-chaos transition in disordered and clean models and as such can be used to detect the transition to the many-body localized phase in disordered interacting systems. This article is part of the themed issue 'Breakdown of ergodicity in quantum systems: from solids to synthetic matter'.

  19. Beyond Ehrenfest: correlated non-adiabatic molecular dynamics

    Horsfield, Andrew P; Bowler, D R; Fisher, A J; Todorov, Tchavdar N; Sanchez, Cristian G

    2004-01-01

    A method for introducing correlations between electrons and ions that is computationally affordable is described. The central assumption is that the ionic wavefunctions are narrow, which makes possible a moment expansion for the full density matrix. To make the problem tractable we reduce the remaining many-electron problem to a single-electron problem by performing a trace over all electronic degrees of freedom except one. This introduces both one- and two-electron quantities into the equations of motion. Quantities depending on more than one electron are removed by making a Hartree-Fock approximation. Using the first-moment approximation, we perform a number of tight binding simulations of the effect of an electric current on a mobile atom. The classical contribution to the ionic kinetic energy exhibits cooling and is independent of the bias. The quantum contribution exhibits strong heating, with the heating rate proportional to the bias. However, increased scattering of electrons with increasing ionic kinetic energy is not observed. This effect requires the introduction of the second moment

  20. Classical linear-control analysis applied to business-cycle dynamics and stability

    Wingrove, R. C.

    1983-01-01

    Linear control analysis is applied as an aid in understanding the fluctuations of business cycles in the past, and to examine monetary policies that might improve stabilization. The analysis shows how different policies change the frequency and damping of the economic system dynamics, and how they modify the amplitude of the fluctuations that are caused by random disturbances. Examples are used to show how policy feedbacks and policy lags can be incorporated, and how different monetary strategies for stabilization can be analytically compared. Representative numerical results are used to illustrate the main points.

  1. Correlated electron dynamics and memory in time-dependent density functional theory

    Thiele, Mark

    2009-01-01

    Time-dependent density functional theory (TDDFT) is an exact reformulation of the time-dependent many-electron Schroedinger equation, where the problem of many interacting electrons is mapped onto the Kohn-Sham system of noninteracting particles which reproduces the exact electronic density. In the Kohn-Sham system all non-classical many-body effects are incorporated in the exchange-correlation potential which is in general unknown and needs to be approximated. It is the goal of this thesis to investigate the connection between memory effects and correlated electron dynamics in strong and weak fields. To this end one-dimensional two-electron singlet systems are studied. At the same time these systems include the onedimensional helium atom model, which is an established system to investigate the crucial effects of correlated electron dynamics in external fields. The studies presented in this thesis show that memory effects are negligible for typical strong field processes. Here the approximation of the spatial nonlocality is of primary importance. For the photoabsorption spectra on the other hand the neglect of memory effects leads to qualitative and quantitative errors, which are shown to be connected to transitions of double excitation character. To develop a better understanding of the conditions under which memory effects become important quantum fluid dynamics has been found to be especially suitable. It represents a further exact reformulation of the quantum mechanic many-body problem which is based on hydrodynamic quantities such as density and velocity. Memory effects are shown to be important whenever the velocity field develops strong gradients and dissipative effects contribute. (orig.)

  2. Correlated electron dynamics and memory in time-dependent density functional theory

    Thiele, Mark

    2009-07-28

    Time-dependent density functional theory (TDDFT) is an exact reformulation of the time-dependent many-electron Schroedinger equation, where the problem of many interacting electrons is mapped onto the Kohn-Sham system of noninteracting particles which reproduces the exact electronic density. In the Kohn-Sham system all non-classical many-body effects are incorporated in the exchange-correlation potential which is in general unknown and needs to be approximated. It is the goal of this thesis to investigate the connection between memory effects and correlated electron dynamics in strong and weak fields. To this end one-dimensional two-electron singlet systems are studied. At the same time these systems include the onedimensional helium atom model, which is an established system to investigate the crucial effects of correlated electron dynamics in external fields. The studies presented in this thesis show that memory effects are negligible for typical strong field processes. Here the approximation of the spatial nonlocality is of primary importance. For the photoabsorption spectra on the other hand the neglect of memory effects leads to qualitative and quantitative errors, which are shown to be connected to transitions of double excitation character. To develop a better understanding of the conditions under which memory effects become important quantum fluid dynamics has been found to be especially suitable. It represents a further exact reformulation of the quantum mechanic many-body problem which is based on hydrodynamic quantities such as density and velocity. Memory effects are shown to be important whenever the velocity field develops strong gradients and dissipative effects contribute. (orig.)

  3. Optimal laser control of ultrafast photodissociation of I2- in water: Mixed quantum/classical molecular dynamics simulation

    Nishiyama, Yoshikazu; Kato, Tsuyoshi; Ohtsuki, Yukiyoshi; Fujimura, Yuichi

    2004-01-01

    A linearized optimal control method in combination with mixed quantum/classical molecular dynamics simulation is used for numerically investigating the possibility of controlling photodissociation wave packets of I 2 - in water. Optimal pulses are designed using an ensemble of photodissociation samples, aiming at the creation of localized dissociation wave packets. Numerical results clearly show the effectiveness of the control although the control achievement is reduced with an increase in the internuclear distance associated with a target region. We introduce effective optimal pulses that are designed using a statistically averaged effective dissociation potential, and show that they semiquantitatively reproduce the control achievements calculated by using optimal pulses. The control mechanisms are interpreted from the time- and frequency-resolved spectra of the effective optimal pulses

  4. Cluster dynamics: A classical trajectory study of A + A/sub n/arrow-right-leftA*/sub n/+1

    Brady, J.W.; Doll, J.D.; Thompson, D.L.

    1979-01-01

    The dynamics of the collision of an atom A with a small cluster of atoms, A/sub n/, leading to the formation of a quasibound A*/sub n/+1 complex, which subsequently decays, has been studied using classical trajectories. Pairwise Lennard-Jones potentials (with parameters appropriate for argon) were used to describe the identical point masses (Ar). The results illustrate the feasibility of direct calculations of microscopic rates for nucleation processes. The dissociation of collisionally formed A*/sub n/+1 (n=3,4, and 5) occurs by first-order exponential decay. Furthermore the energy dependence of the dissociation rate constants appears to be well described by the RRK functional form

  5. Particle on a torus knot: Constrained dynamics and semi-classical quantization in a magnetic field

    Das, Praloy, E-mail: praloydasdurgapur@gmail.com; Pramanik, Souvik, E-mail: souvick.in@gmail.com; Ghosh, Subir, E-mail: subirghosh20@gmail.com

    2016-11-15

    Kinematics and dynamics of a particle moving on a torus knot poses an interesting problem as a constrained system. In the first part of the paper we have derived the modified symplectic structure or Dirac brackets of the above model in Dirac’s Hamiltonian framework, both in toroidal and Cartesian coordinate systems. This algebra has been used to study the dynamics, in particular small fluctuations in motion around a specific torus. The spatial symmetries of the system have also been studied. In the second part of the paper we have considered the quantum theory of a charge moving in a torus knot in the presence of a uniform magnetic field along the axis of the torus in a semiclassical quantization framework. We exploit the Einstein–Brillouin–Keller (EBK) scheme of quantization that is appropriate for multidimensional systems. Embedding of the knot on a specific torus is inherently two dimensional that gives rise to two quantization conditions. This shows that although the system, after imposing the knot condition reduces to a one dimensional system, even then it has manifested non-planar features which shows up again in the study of fractional angular momentum. Finally we compare the results obtained from EBK (multi-dimensional) and Bohr–Sommerfeld (single dimensional) schemes. The energy levels and fractional spin depend on the torus knot parameters that specifies its non-planar features. Interestingly, we show that there can be non-planar corrections to the planar anyon-like fractional spin.

  6. Classical big-bounce cosmology: dynamical analysis of a homogeneous and irrotational Weyssenhoff fluid

    Brechet, S D; Hobson, M P; Lasenby, A N

    2008-01-01

    A dynamical analysis of an effective homogeneous and irrotational Weyssenhoff fluid in general relativity is performed using the 1 + 3 covariant approach that enables the dynamics of the fluid to be determined without assuming any particular form for the spacetime metric. The spin contributions to the field equations produce a bounce that averts an initial singularity, provided that the spin density exceeds the rate of shear. At later times, when the spin contribution can be neglected, a Weyssenhoff fluid reduces to a standard cosmological fluid in general relativity. Numerical solutions for the time evolution of the generalized scale factor R(t) in spatially curved models are presented, some of which exhibit eternal oscillatory behaviour without any singularities. In spatially flat models, analytical solutions for particular values of the equation-of-state parameter are derived. Although the scale factor of a Weyssenhoff fluid generically has a positive temporal curvature near a bounce, it requires unreasonable fine tuning of the equation-of-state parameter to produce a sufficiently extended period of inflation to fit the current observational data

  7. Implementation of extended Lagrangian dynamics in GROMACS for polarizable simulations using the classical Drude oscillator model.

    Lemkul, Justin A; Roux, Benoît; van der Spoel, David; MacKerell, Alexander D

    2015-07-15

    Explicit treatment of electronic polarization in empirical force fields used for molecular dynamics simulations represents an important advancement in simulation methodology. A straightforward means of treating electronic polarization in these simulations is the inclusion of Drude oscillators, which are auxiliary, charge-carrying particles bonded to the cores of atoms in the system. The additional degrees of freedom make these simulations more computationally expensive relative to simulations using traditional fixed-charge (additive) force fields. Thus, efficient tools are needed for conducting these simulations. Here, we present the implementation of highly scalable algorithms in the GROMACS simulation package that allow for the simulation of polarizable systems using extended Lagrangian dynamics with a dual Nosé-Hoover thermostat as well as simulations using a full self-consistent field treatment of polarization. The performance of systems of varying size is evaluated, showing that the present code parallelizes efficiently and is the fastest implementation of the extended Lagrangian methods currently available for simulations using the Drude polarizable force field. © 2015 Wiley Periodicals, Inc.

  8. Singularities of classical and quantum correlations at critical points of the Lipkin–Meshkov–Glick model in bipartitions and tripartitions of spins

    Zhang, Xiu-xing; Li, Fu-li

    2013-01-01

    By using the lowest order expansion in the number of spins, we study the classical correlation (CC) and quantum correlations (QCs) between two spin subgroups of the Lipkin–Meshkov–Glick (LMG) model in both binary and trinary decompositions of spins. In the case of bipartitions, we find that the CC and all the QCs are divergent in the same singular behavior at the critical point of the LMG model. In the case of tripartitions, however, the CC is still divergent but the QCs remain finite at the critical point. The present result shows that the CC is very robust but the QCs are much frangible to the environment disturbance.

  9. Non-local correlations within dynamical mean field theory

    Li, Gang

    2009-03-15

    The contributions from the non-local fluctuations to the dynamical mean field theory (DMFT) were studied using the recently proposed dual fermion approach. Straight forward cluster extensions of DMFT need the solution of a small cluster, where all the short-range correlations are fully taken into account. All the correlations beyond the cluster scope are treated in the mean-field level. In the dual fermion method, only a single impurity problem needs to be solved. Both the short and long-range correlations could be considered on equal footing in this method. The weak-coupling nature of the dual fermion ensures the validity of the finite order diagram expansion. The one and two particle Green's functions calculated from the dual fermion approach agree well with the Quantum Monte Carlo solutions, and the computation time is considerably less than with the latter method. The access of the long-range order allows us to investigate the collective behavior of the electron system, e.g. spin wave excitations. (orig.)

  10. Non-local correlations within dynamical mean field theory

    Li, Gang

    2009-03-01

    The contributions from the non-local fluctuations to the dynamical mean field theory (DMFT) were studied using the recently proposed dual fermion approach. Straight forward cluster extensions of DMFT need the solution of a small cluster, where all the short-range correlations are fully taken into account. All the correlations beyond the cluster scope are treated in the mean-field level. In the dual fermion method, only a single impurity problem needs to be solved. Both the short and long-range correlations could be considered on equal footing in this method. The weak-coupling nature of the dual fermion ensures the validity of the finite order diagram expansion. The one and two particle Green's functions calculated from the dual fermion approach agree well with the Quantum Monte Carlo solutions, and the computation time is considerably less than with the latter method. The access of the long-range order allows us to investigate the collective behavior of the electron system, e.g. spin wave excitations. (orig.)

  11. Classical dynamics of the Abelian Higgs model from the critical point and beyond

    G.C. Katsimiga

    2015-09-01

    Full Text Available We present two different families of solutions of the U(1-Higgs model in a (1+1 dimensional setting leading to a localization of the gauge field. First we consider a uniform background (the usual vacuum, which corresponds to the fully higgsed-superconducting phase. Then we study the case of a non-uniform background in the form of a domain wall which could be relevantly close to the critical point of the associated spontaneous symmetry breaking. For both cases we obtain approximate analytical nodeless and nodal solutions for the gauge field resulting as bound states of an effective Pöschl–Teller potential created by the scalar field. The two scenaria differ only in the scale of the characteristic localization length. Numerical simulations confirm the validity of the obtained analytical solutions. Additionally we demonstrate how a kink may be used as a mediator driving the dynamics from the critical point and beyond.

  12. Dynamical systems with classical spin in the Einstein-Maxwell-Cartan theory

    Amorin, R.M. de.

    1984-01-01

    By using variational precedures, spinning charged particles and fluids, with magnetic dipole moment, are analysed. Electromagnetic and gravitational interactions are also dynamically considered. A relativistic formalism which describes the space-time as a Riemann-Cartan manifold caraccterized by curvature and torsion tensors was adopted. The specific features of the Einstein-Maxell-Cartan theory have been analised in detail for the considered models. Also the holonomy of the local Lorentz Frames and constraints has been studied, and as a consequence it has been possible to generate new equations of motion for particles with spin. It has also been possible to derive the complete differential system which includes the fluid, the electromagnetic, the curvature and the torsion fields. (author) [pt

  13. Neural network approach to time-dependent dividing surfaces in classical reaction dynamics

    Schraft, Philippe; Junginger, Andrej; Feldmaier, Matthias; Bardakcioglu, Robin; Main, Jörg; Wunner, Günter; Hernandez, Rigoberto

    2018-04-01

    In a dynamical system, the transition between reactants and products is typically mediated by an energy barrier whose properties determine the corresponding pathways and rates. The latter is the flux through a dividing surface (DS) between the two corresponding regions, and it is exact only if it is free of recrossings. For time-independent barriers, the DS can be attached to the top of the corresponding saddle point of the potential energy surface, and in time-dependent systems, the DS is a moving object. The precise determination of these direct reaction rates, e.g., using transition state theory, requires the actual construction of a DS for a given saddle geometry, which is in general a demanding methodical and computational task, especially in high-dimensional systems. In this paper, we demonstrate how such time-dependent, global, and recrossing-free DSs can be constructed using neural networks. In our approach, the neural network uses the bath coordinates and time as input, and it is trained in a way that its output provides the position of the DS along the reaction coordinate. An advantage of this procedure is that, once the neural network is trained, the complete information about the dynamical phase space separation is stored in the network's parameters, and a precise distinction between reactants and products can be made for all possible system configurations, all times, and with little computational effort. We demonstrate this general method for two- and three-dimensional systems and explain its straightforward extension to even more degrees of freedom.

  14. Comparative Analysis of Dynamic Cell Viability, Migration and Invasion Assessments by Novel Real-Time Technology and Classic Endpoint Assays

    Limame, Ridha; Wouters, An; Pauwels, Bea; Fransen, Erik; Peeters, Marc; Lardon, Filip; De Wever, Olivier; Pauwels, Patrick

    2012-01-01

    Background Cell viability and motility comprise ubiquitous mechanisms involved in a variety of (patho)biological processes including cancer. We report a technical comparative analysis of the novel impedance-based xCELLigence Real-Time Cell Analysis detection platform, with conventional label-based endpoint methods, hereby indicating performance characteristics and correlating dynamic observations of cell proliferation, cytotoxicity, migration and invasion on cancer cells in highly standardized experimental conditions. Methodology/Principal Findings Dynamic high-resolution assessments of proliferation, cytotoxicity and migration were performed using xCELLigence technology on the MDA-MB-231 (breast cancer) and A549 (lung cancer) cell lines. Proliferation kinetics were compared with the Sulforhodamine B (SRB) assay in a series of four cell concentrations, yielding fair to good correlations (Spearman's Rho 0.688 to 0.964). Cytotoxic action by paclitaxel (0–100 nM) correlated well with SRB (Rho>0.95) with similar IC50 values. Reference cell migration experiments were performed using Transwell plates and correlated by pixel area calculation of crystal violet-stained membranes (Rho 0.90) and optical density (OD) measurement of extracted dye (Rho>0.95). Invasion was observed on MDA-MB-231 cells alone using Matrigel-coated Transwells as standard reference method and correlated by OD reading for two Matrigel densities (Rho>0.95). Variance component analysis revealed increased variances associated with impedance-based detection of migration and invasion, potentially caused by the sensitive nature of this method. Conclusions/Significance The xCELLigence RTCA technology provides an accurate platform for non-invasive detection of cell viability and motility. The strong correlations with conventional methods imply a similar observation of cell behavior and interchangeability with other systems, illustrated by the highly correlating kinetic invasion profiles on different

  15. Comparative analysis of dynamic cell viability, migration and invasion assessments by novel real-time technology and classic endpoint assays.

    Ridha Limame

    Full Text Available BACKGROUND: Cell viability and motility comprise ubiquitous mechanisms involved in a variety of (pathobiological processes including cancer. We report a technical comparative analysis of the novel impedance-based xCELLigence Real-Time Cell Analysis detection platform, with conventional label-based endpoint methods, hereby indicating performance characteristics and correlating dynamic observations of cell proliferation, cytotoxicity, migration and invasion on cancer cells in highly standardized experimental conditions. METHODOLOGY/PRINCIPAL FINDINGS: Dynamic high-resolution assessments of proliferation, cytotoxicity and migration were performed using xCELLigence technology on the MDA-MB-231 (breast cancer and A549 (lung cancer cell lines. Proliferation kinetics were compared with the Sulforhodamine B (SRB assay in a series of four cell concentrations, yielding fair to good correlations (Spearman's Rho 0.688 to 0.964. Cytotoxic action by paclitaxel (0-100 nM correlated well with SRB (Rho>0.95 with similar IC(50 values. Reference cell migration experiments were performed using Transwell plates and correlated by pixel area calculation of crystal violet-stained membranes (Rho 0.90 and optical density (OD measurement of extracted dye (Rho>0.95. Invasion was observed on MDA-MB-231 cells alone using Matrigel-coated Transwells as standard reference method and correlated by OD reading for two Matrigel densities (Rho>0.95. Variance component analysis revealed increased variances associated with impedance-based detection of migration and invasion, potentially caused by the sensitive nature of this method. CONCLUSIONS/SIGNIFICANCE: The xCELLigence RTCA technology provides an accurate platform for non-invasive detection of cell viability and motility. The strong correlations with conventional methods imply a similar observation of cell behavior and interchangeability with other systems, illustrated by the highly correlating kinetic invasion profiles on

  16. Aberrant Expression of ID2 protein and its correlation with EBV-LMP1 and P16(INK4A) in Classical Hodgkin Lymphoma in China

    Zhao, Po; Lu, Yali; Liu, Lin; Zhong, Mei

    2008-01-01

    The relationships between the expression of ID2, EBV-LMP1 and P16(INK4A) in Chinese classical Hodgkin lymphoma are unknown and need exploring. Samples of classical Hodgkin lymphoma from 60 Chinese patients were analyzed for the expression of ID2, EBV-LMP1 and p16(INK4A) proteins by immunohistochemistry. ID2 protein was expressed in 83.3% of this group of classical Hodgkin lymphoma, staining strongly in both cytoplasm and nucleus of the Hodgkin and Reed-Sternberg (HRS) cells. EBV-LMP1 and P16(INK4A) were overexpressed in 85.0% and 71.7% of Hodgkin lymphoma, respectively. EBV-LMP1 was noted in the cytoplasm, membrane and nucleus of HRS cells; P16(INK4A) was in the nucleus and cytoplasm. Microscopically, ID2, EBV-LMP1 and P16(INK4A) staining distinguished the HRS cells from the complex background of lymphocytes. ID2 was positively correlated with EBV-LMP1(P < 0.01), but P16(INK4A) was inversely related to EBV-LMP1 (P < 0.05). It is suggested that ID2, EBV-LMP1 and P16(INK4A) could play an important role in the evolution of classical Hodgkin lymphoma, and be considered as potential adjunct markers to identify HRS cells in diagnosis

  17. Quantum and classical studies of collisional excitation in H + CO and two other projects in theoretical chemical dynamics

    Geiger, L.C.

    1985-01-01

    This dissertation is a collection of four projects in theoretical chemical dynamics. In the first two projects collisional excitation in H + CO was studied using the quasiclassical trajectory method and the quantum infinite order sudden approximation (QIOS). Integral cross sections calculated using these methods were found to agree well with experimental and classical IOS results. The trajectory study was also used to examine the effects of potential energy surface features on the dynamics. Two surfaces were examined: a fitted surface based on ab initio points and a global ab initio surface. Next, the quasiclassical trajectory method was used to obtain cross sections and rate constants for O + H 2 → OH + H and analogous deuterium isotope reactions. The results using the Johnson and Winter surface agreed well with those of transition state theory (TST) and experiment, except for O + HD → OH + D. TST rate constants were calculated using an ab initio surface. These results were in poor agreement with calculations using the Johnson and Winter surface. A theory of action-angle variables for coupled oscillator systems was developed in the fourth project

  18. Dynamic correlations between heart and brain rhythm during Autogenic meditation

    Kim, Dae-Keun; Lee, Kyung-Mi; Kim, Jongwha; Whang, Min-Cheol; Kang, Seung Wan

    2013-01-01

    This study is aimed to determine significant physiological parameters of brain and heart under meditative state, both in each activities and their dynamic correlations. Electrophysiological changes in response to meditation were explored in 12 healthy volunteers who completed 8 weeks of a basic training course in autogenic meditation. Heart coherence, representing the degree of ordering in oscillation of heart rhythm intervals, increased significantly during meditation. Relative EEG alpha power and alpha lagged coherence also increased. A significant slowing of parietal peak alpha frequency was observed. Parietal peak alpha power increased with increasing heart coherence during meditation, but no such relationship was observed during baseline. Average alpha lagged coherence also increased with increasing heart coherence during meditation, but weak opposite relationship was observed at baseline. Relative alpha power increased with increasing heart coherence during both meditation and baseline periods. Heart coherence can be a cardiac marker for the meditative state and also may be a general marker for the meditative state since heart coherence is strongly correlated with EEG alpha activities. It is expected that increasing heart coherence and the accompanying EEG alpha activations, heart brain synchronicity, would help recover physiological synchrony following a period of homeostatic depletion. PMID:23914165

  19. Dynamic correlations between heart and brain rhythm during Autogenic meditation

    Daekeun eKim

    2013-07-01

    Full Text Available This study is aimed to determine significant physiological parameters of brain and heart under meditative state, both in each activities and their dynamic correlations. Electrophysiological changes in response to meditation were explored in 12 healthy volunteers who completed 8 weeks of a basic training course in autogenic meditation. Heart coherence, representing the degree of ordering in oscillation of heart rhythm intervals, increased significantly during meditation. Relative EEG alpha power and alpha lagged coherence also increased. A significant slowing of parietal peak alpha frequency was observed. Parietal peak alpha power increased with increasing heart coherence during meditation, but no such relationship was observed during baseline. Average alpha lagged coherence also increased with increasing heart coherence during meditation, but, again, no significant relationship was observed at baseline. Relative alpha power increased with increasing heart coherence during both meditation and baseline periods. Heart coherence can be a cardiac marker for the meditative state and also may be a general marker for the meditative state since heart coherence is strongly correlated with EEG alpha activities. It is expected that increasing heart coherence and the accompanying EEG alpha activations, heart brain synchronicity, would help recover physiological synchrony following a period of homeostatic depletion.

  20. Dynamic correlations between heart and brain rhythm during Autogenic meditation.

    Kim, Dae-Keun; Lee, Kyung-Mi; Kim, Jongwha; Whang, Min-Cheol; Kang, Seung Wan

    2013-01-01

    This study is aimed to determine significant physiological parameters of brain and heart under meditative state, both in each activities and their dynamic correlations. Electrophysiological changes in response to meditation were explored in 12 healthy volunteers who completed 8 weeks of a basic training course in autogenic meditation. Heart coherence, representing the degree of ordering in oscillation of heart rhythm intervals, increased significantly during meditation. Relative EEG alpha power and alpha lagged coherence also increased. A significant slowing of parietal peak alpha frequency was observed. Parietal peak alpha power increased with increasing heart coherence during meditation, but no such relationship was observed during baseline. Average alpha lagged coherence also increased with increasing heart coherence during meditation, but weak opposite relationship was observed at baseline. Relative alpha power increased with increasing heart coherence during both meditation and baseline periods. Heart coherence can be a cardiac marker for the meditative state and also may be a general marker for the meditative state since heart coherence is strongly correlated with EEG alpha activities. It is expected that increasing heart coherence and the accompanying EEG alpha activations, heart brain synchronicity, would help recover physiological synchrony following a period of homeostatic depletion.

  1. PREFACE: IARD 2012: 8th Biennial Conference on Classical and Quantum Relativistic Dynamics of Particles and Fields

    Horwitz, L. P.; Land, Martin C.; Gill, Tepper; Lusanna, Luca; Salucci, Paolo

    2013-04-01

    Although the subject of relativistic dynamics has been explored, from both classical and quantum mechanical points of view, since the work of Einstein and Dirac, its most striking development has been in the framework of quantum field theory. The very accurate calculations of spectral and scattering properties, for example, of the anomalous magnetic moment of the electron and the Lamb shift in quantum electrodynamics, and many qualitative features of the strong and electroweak interactions, demonstrate the very great power of description achieved in this framework. Yet, many fundamental questions remain to be clarified, such as the structure of classical relativistic dynamical theories on the level of Hamilton and Lagrange in Minkowski space as well as on the curved manifolds of general relativity. There moreover remains the important question of the covariant classical description of systems at high energy for which particle production effects are not large, such as discussed in Synge's book, The Relativistic Gas, and in Balescu's book on relativistic statistical mechanics. In recent years, the study of high energy plasmas and heavy ion collisions has emphasized the importance of developing the techniques of relativistic mechanics. The results of Lindner et al [Physical Review Letters 95 0040401 (2005)] as well as the more recent proposal of Palacios et al [Phys. Rev. Lett. 103 253001 (2009)] and others, have shown that there must be a quantum theory with coherence in time. Such a theory, manifestly covariant under the transformations of special relativity with an invariant evolution parameter, such as that of Stueckelberg [Helv. Phys. Acta 14 322, 588 (1941); 15 23 (1942); see also R P Feynman Phys. Rev. 80 4401 and J S Schwinger Phys. Rev. 82 664 (1951)] could provide a suitable basis for the study of such questions, as well as many others for which the application of the standard methods of quantum field theory are difficult to manage, involving, in particular

  2. Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods

    Wang, Yan; Li, Jun; Guo, Hua; Chen, Liuyang; Yang, Minghui; Lu, Yunpeng

    2015-01-01

    An eight-dimensional quantum dynamical model is proposed and applied to the title reaction. The reaction probabilities and integral cross sections have been determined for both the ground and excited vibrational states of the two reactants. The results indicate that the H 2 stretching and CH 3 umbrella modes, along with the translational energy, strongly promote the reactivity, while the CH 3 symmetric stretching mode has a negligible effect. The observed mode specificity is confirmed by full-dimensional quasi-classical trajectory calculations. The mode specificity can be interpreted by the recently proposed sudden vector projection model, which attributes the enhancement effects of the reactant modes to their strong couplings with the reaction coordinate at the transition state

  3. Classical technical analysis of Latin American market indices. Correlations in Latin American Currencies (ARS, CLP, MXP) exchange rates with respect to DEM, GBP, JPY and USD

    Ausloos, M.; Ivanova, K.

    2004-06-01

    The classical technical analysis methods of financial time series based on the moving average and momentum is recalled. Illustrations use the IBM share price and Latin American (Argentinian MerVal, Brazilian Bovespa and Mexican IPC) market indices. We have also searched for scaling ranges and exponents in exchange rates between Latin American currencies ($ARS$, $CLP$, $MXP$) and other major currencies $DEM$, $GBP$, $JPY$, $USD$, and $SDR$s. We have sorted out correlations and anticorrelations of such exchange rates with respect to $DEM$, $GBP$, $JPY$ and $USD$. They indicate a very complex or speculative behavior.

  4. Solvation Mechanism of Task-Specific Ionic Liquids in Water: A Combined Investigation Using Classical Molecular Dynamics and Density Functional Theory.

    Yuvaraj, Surya V J; Zhdanov, Ravil K; Belosludov, Rodion V; Belosludov, Vladimir R; Subbotin, Oleg S; Kanie, Kiyoshi; Funaki, Kenji; Muramatsu, Atsushi; Nakamura, Takashi; Kawazoe, Yoshiyuki

    2015-10-08

    The solvation behavior of task-specific ionic liquids (TSILs) containing a common, L-histidine derived imidazolium cation [C20H28N3O3](+) and different anions, bromide-[Br](-) and bis(trifluoromethylsulfonyl)amide-[NTF2](-), in water is examined, computationally. These amino acid functionalized ionic liquids (ILs) are taken into account because of their ability to react with rare earth metal salts. It has been noted that the TSIL with [Br](-) is more soluble than its counterpart TSIL with [NTF2](-), experimentally. In this theoretical work, the combined classical molecular dynamics (CMD) and density functional theory (DFT) calculations are performed to study the behavior of the bulk phase of these two TSILs in the vicinity of water (H2O) molecules with different concentrations. Initially, all the constructed systems are equilibrated using the CMD method. The final structures of the equilibrated systems are extracted for DFT calculations. Under CMD operation, the radial distribution function (RDF) plots and viscosity of TSILs are analyzed to understand the effect of water on TSILs. In the DFT regime, binding energy per H2O, charge transfer, charge density mapping, and electronic density of states (EDOS) analyses are done. The CMD results along with the DFT results are consolidated to support the hydrophilic and hydrophobic nature of the TSILs. Interestingly, we have found a strong correlation between the viscosity and the EDOS results that leads to an understanding of the hydration properties of the TSILs.

  5. QM/MM and classical molecular dynamics simulation of histidine-tagged peptide immobilization on nickel surface

    Yang Zhenyu [State Key Laboratory of Nonlinear Mechanics (LNM), Institute of Mechanics, Chinese Academy of Sciences, Beijing 100080(China); Zhao Yapu [State Key Laboratory of Nonlinear Mechanics (LNM), Institute of Mechanics, Chinese Academy of Sciences, Beijing 100080 (China)]. E-mail: yzhao@lnm.imech.ac.cn

    2006-05-15

    The hybrid quantum mechanics (QM) and molecular mechanics (MM) method is employed to simulate the His-tagged peptide adsorption to ionized region of nickel surface. Based on the previous experiments, the peptide interaction with one Ni ion is considered. In the QM/MM calculation, the imidazoles on the side chain of the peptide and the metal ion with several neighboring water molecules are treated as QM part calculated by 'GAMESS', and the rest atoms are treated as MM part calculated by 'TINKER'. The integrated molecular orbital/molecular mechanics (IMOMM) method is used to deal with the QM part with the transitional metal. By using the QM/MM method, we optimize the structure of the synthetic peptide chelating with a Ni ion. Different chelate structures are considered. The geometry parameters of the QM subsystem we obtained by QM/MM calculation are consistent with the available experimental results. We also perform a classical molecular dynamics (MD) simulation with the experimental parameters for the synthetic peptide adsorption on a neutral Ni(1 0 0) surface. We find that half of the His-tags are almost parallel with the substrate, which enhance the binding strength. Peeling of the peptide from the Ni substrate is simulated in the aqueous solvent and in vacuum, respectively. The critical peeling forces in the two environments are obtained. The results show that the imidazole rings are attached to the substrate more tightly than other bases in this peptide.

  6. On understanding the relationship between structure in the potential surface and observables in classical dynamics: A functional sensitivity analysis approach

    Judson, R.S.; Rabitz, H.

    1987-01-01

    The relationship between structure in the potential surface and classical mechanical observables is examined by means of functional sensitivity analysis. Functional sensitivities provide maps of the potential surface, highlighting those regions that play the greatest role in determining the behavior of observables. A set of differential equations for the sensitivities of the trajectory components are derived. These are then solved using a Green's function method. It is found that the sensitivities become singular at the trajectory turning points with the singularities going as eta -3 /sup // 2 , with eta being the distance from the nearest turning point. The sensitivities are zero outside of the energetically and dynamically allowed region of phase space. A second set of equations is derived from which the sensitivities of observables can be directly calculated. An adjoint Green's function technique is employed, providing an efficient method for numerically calculating these quantities. Sensitivity maps are presented for a simple collinear atom--diatom inelastic scattering problem and for two Henon--Heiles type Hamiltonians modeling

  7. Determination of thermo-physical properties of (Th,Ce)O2 MOX using classical molecular dynamics simulations

    Ghosh, P.S.; Arya, A.; Dey, G.K.; Somayajulu, P.S.

    2015-01-01

    This paper calculates lattice thermal expansion (LTE) and thermal conductivity (TC) of Th 1-x Ce x O 2 (x=0.0, 0.0625 and 0.125) MOX using classical molecular dynamic simulations. The potential parameters of Coulomb-Buckingham function for Th-O, Ce-O and O-O were determined by fitting experimentally available LTE data for pure ThO 2 and CeO 2 . The calculated linear thermal expansion coefficients in the temperature range 300-1500K for ThO 2 , CeO 2 , Th 93.75 Ce 6.25 O 2 and Th 87.5 Ce 12.5 O 2 are 10.61, 13.08, 10.78 and 10.93x10 -6 K -1 , respectively. The MD calculated LTE values of ThO 2 and (Th,Ce)O 2 MOX are slightly higher than the experimentally determined values. The MD calculated TC values of ThO 2 and (Th,Ce)O 2 MOX in the high temperature range (600 to 1200 K) our results accords very well with the experimental measurements and at the low temperature range (300-500 K) our results are slightly different from some experimental results as the difference comes from our presumption that the dominant mechanism for phonon scattering is the Umklapp process. (author)

  8. Neural correlates of the classic color and emotional stroop in women with abuse-related posttraumatic stress disorder.

    Bremner, J Douglas; Vermetten, Eric; Vythilingam, Meena; Afzal, Nadeem; Schmahl, Christian; Elzinga, Bernet; Charney, Dennis S

    2004-03-15

    The anterior cingulate and medial prefrontal cortex play an important role in the inhibition of responses, as measured by the Stroop task, as well as in emotional regulation. Dysfunction of the anterior cingulate/medial prefrontal cortex has been implicated in posttraumatic stress disorder (PTSD). The purpose of this study was to use the Stroop task as a probe of anterior cingulate function in PTSD. Women with early childhood sexual abuse-related PTSD (n = 12) and women with abuse but without PTSD (n = 9) underwent positron emission tomographic measurement of cerebral blood flow during exposure to control, color Stroop, and emotional Stroop conditions. Women with abuse with PTSD (but not abused non-PTSD women) had a relative decrease in anterior cingulate blood flow during exposure to the emotional (but not color) classic Stroop task. During the color Stroop there were also relatively greater increases in blood flow in non-PTSD compared with PTSD women in right visual association cortex, cuneus, and right inferior parietal lobule. These findings add further evidence for dysfunction of a network of brain regions, including anterior cingulate and visual and parietal cortex, in abuse-related PTSD.

  9. Classical antiparticles

    Costella, J.P.; McKellar, B.H.J.; Rawlinson, A.A.

    1997-03-01

    We review how antiparticles may be introduced in classical relativistic mechanics, and emphasize that many of their paradoxical properties can be more transparently understood in the classical than in the quantum domain. (authors)

  10. Spatially heterogeneous dynamics investigated via a time-dependent four-point density correlation function

    Lacevic, N.; Starr, F. W.; Schrøder, Thomas

    2003-01-01

    correlation function g4(r,t) and corresponding "structure factor" S4(q,t) which measure the spatial correlations between the local liquid density at two points in space, each at two different times, and so are sensitive to dynamical heterogeneity. We study g4(r,t) and S4(q,t) via molecular dynamics......Relaxation in supercooled liquids above their glass transition and below the onset temperature of "slow" dynamics involves the correlated motion of neighboring particles. This correlated motion results in the appearance of spatially heterogeneous dynamics or "dynamical heterogeneity." Traditional...... two-point time-dependent density correlation functions, while providing information about the transient "caging" of particles on cooling, are unable to provide sufficiently detailed information about correlated motion and dynamical heterogeneity. Here, we study a four-point, time-dependent density...

  11. Geometry-based approach to studying the semi-classical limit in quantum dynamics by the coherent states and quantum mechanics on the torus

    Faure, F.

    1993-01-01

    This thesis deals with problems linked to the study of the semi-classical limit in quantum dynamics. The first part presents a geometrical formulation which is tantamount to the time dependent variational principle. The classical dynamics is considered as an orthogonal projection of the quantum dynamics on the family of coherent states. The angle of projection provides an information on the validity of the approximation. This angle is studied in an illustrating example. In the second part, we study quantum mechanics on the torus as a phase space, and particularly degeneracies in the spectrum of Harper like models or kicked Harper like models which manifest chaotic dynamics. These models find direct applications in solid state physics, especially with the quantum Hall effect. In this study, we use the Chern index, which is a topological characterization of the localization of the eigenfunctions as some periodicity conditions are changed. The use of the Husimi distribution provides a phase space representation of the quantum states. We discuss the role played by separatrix-states, by the effects of quantum tunneling, and by a classically chaotic dynamics. (orig.)

  12. Classic-Ada(TM)

    Valley, Lois

    1989-01-01

    The SPS product, Classic-Ada, is a software tool that supports object-oriented Ada programming with powerful inheritance and dynamic binding. Object Oriented Design (OOD) is an easy, natural development paradigm, but it is not supported by Ada. Following the DOD Ada mandate, SPS developed Classic-Ada to provide a tool which supports OOD and implements code in Ada. It consists of a design language, a code generator and a toolset. As a design language, Classic-Ada supports the object-oriented principles of information hiding, data abstraction, dynamic binding, and inheritance. It also supports natural reuse and incremental development through inheritance, code factoring, and Ada, Classic-Ada, dynamic binding and static binding in the same program. Only nine new constructs were added to Ada to provide object-oriented design capabilities. The Classic-Ada code generator translates user application code into fully compliant, ready-to-run, standard Ada. The Classic-Ada toolset is fully supported by SPS and consists of an object generator, a builder, a dictionary manager, and a reporter. Demonstrations of Classic-Ada and the Classic-Ada Browser were given at the workshop.

  13. Scattering of H(D) from LiF(1 0 0) under fast grazing incidence conditions: To what extent is classical dynamics a useful tool?

    Muzas, A.S. [Departamento de Química Módulo 13, Universidad Autónoma de Madrid, 28049 Madrid (Spain); Martín, F. [Departamento de Química Módulo 13, Universidad Autónoma de Madrid, 28049 Madrid (Spain); Instituto Madrileño de Estudios Avanzados en Nanociencia (IMDEA-nanociencia), Cantoblanco, 28049 Madrid (Spain); Díaz, C., E-mail: cristina.diaz@uam.es [Departamento de Química Módulo 13, Universidad Autónoma de Madrid, 28049 Madrid (Spain)

    2015-07-01

    Diffraction experiments of atoms and molecules under fast grazing incidence conditions have opened a new field in surface science. This experimental effort calls for complementary theoretical studies, which would allow a detailed analysis of experimental data. Here, we have analyzed the ability of classical dynamics simulations to reproduce experimental results. To perform this study, a DFT (density functional theory) based potential energy surface, describing the interaction between a H atom and a LiF(1 0 0) surface, has been computed. Diffraction probabilities have been simulated by means of a classical binning method. Our results have been found to be in qualitative good agreement with recent experimental measurements.

  14. Ion association in concentrated NaCl brines from ambient to supercritical conditions: results from classical molecular dynamics simulations

    Collings Matthew D

    2002-11-01

    Full Text Available Highly concentrated NaCl brines are important geothermal fluids; chloride complexation of metals in such brines increases the solubility of minerals and plays a fundamental role in the genesis of hydrothermal ore deposits. There is experimental evidence that the molecular nature of the NaCl–water system changes over the pressure–temperature range of the Earth's crust. A transition of concentrated NaCl–H2O brines to a "hydrous molten salt" at high P and T has been argued to stabilize an aqueous fluid phase in the deep crust. In this work, we have done molecular dynamic simulations using classical potentials to determine the nature of concentrated (0.5–16 m NaCl–water mixtures under ambient (25°C, 1 bar, hydrothermal (325°C, 1 kbar and deep crustal (625°C, 15 kbar conditions. We used the well-established SPCE model for water together with the Smith and Dang Lennard-Jones potentials for the ions (J. Chem. Phys., 1994, 100, 3757. With increasing temperature at 1 kbar, the dielectric constant of water decreases to give extensive ion-association and the formation of polyatomic (NanClmn-m clusters in addition to simple NaCl ion pairs. Large polyatomic (NanClmn-m clusters resemble what would be expected in a hydrous NaCl melt in which water and NaCl were completely miscible. Although ion association decreases with pressure, temperatures of 625°C are not enough to overcome pressures of 15 kbar; consequently, there is still enhanced Na–Cl association in brines under deep crustal conditions.

  15. Pathways and mechanisms for product release in the engineered haloalkane dehalogenases explored using classical and random acceleration molecular dynamics simulations.

    Klvana, Martin; Pavlova, Martina; Koudelakova, Tana; Chaloupkova, Radka; Dvorak, Pavel; Prokop, Zbynek; Stsiapanava, Alena; Kuty, Michal; Kuta-Smatanova, Ivana; Dohnalek, Jan; Kulhanek, Petr; Wade, Rebecca C; Damborsky, Jiri

    2009-10-09

    Eight mutants of the DhaA haloalkane dehalogenase carrying mutations at the residues lining two tunnels, previously observed by protein X-ray crystallography, were constructed and biochemically characterized. The mutants showed distinct catalytic efficiencies with the halogenated substrate 1,2,3-trichloropropane. Release pathways for the two dehalogenation products, 2,3-dichloropropane-1-ol and the chloride ion, and exchange pathways for water molecules, were studied using classical and random acceleration molecular dynamics simulations. Five different pathways, denoted p1, p2a, p2b, p2c, and p3, were identified. The individual pathways showed differing selectivity for the products: the chloride ion releases solely through p1, whereas the alcohol releases through all five pathways. Water molecules play a crucial role for release of both products by breakage of their hydrogen-bonding interactions with the active-site residues and shielding the charged chloride ion during its passage through a hydrophobic tunnel. Exchange of the chloride ions, the alcohol product, and the waters between the buried active site and the bulk solvent can be realized by three different mechanisms: (i) passage through a permanent tunnel, (ii) passage through a transient tunnel, and (iii) migration through a protein matrix. We demonstrate that the accessibility of the pathways and the mechanisms of ligand exchange were modified by mutations. Insertion of bulky aromatic residues in the tunnel corresponding to pathway p1 leads to reduced accessibility to the ligands and a change in mechanism of opening from permanent to transient. We propose that engineering the accessibility of tunnels and the mechanisms of ligand exchange is a powerful strategy for modification of the functional properties of enzymes with buried active sites.

  16. Dynamic pattern of endothelial cell adhesion molecule expression in muscle and perineural vessels from patients with classic polyarteritis nodosa.

    Coll-Vinent, B; Cebrián, M; Cid, M C; Font, C; Esparza, J; Juan, M; Yagüe, J; Urbano-Márquez, A; Grau, J M

    1998-03-01

    To investigate endothelial cell adhesion molecule expression in vessels from patients with classic polyarteritis nodosa (PAN). Frozen sections of 21 muscle and 16 nerve samples from 30 patients with biopsy-proven PAN and 12 histologically normal muscle and 2 histologically normal nerve samples from 12 controls were studied immunohistochemically, using specific monoclonal antibodies (MAb) that recognize adhesion molecules. Adhesion molecules identified were intercellular adhesion molecule 1 (ICAM-1), ICAM-2, ICAM-3, vascular cell adhesion molecule 1 (VCAM-1), platelet endothelial cell adhesion molecule 1 (PECAM-1), E-selectin, P-selectin, L-selectin, lymphocyte function-associated antigen 1 (LFA-1), and very late activation antigen 4 (VLA-4). Neutrophils were identified with a MAb recognizing neutrophil elastase. Endothelial cells were identified with the lectin ulex europaeus. In early lesions, expression of PECAM-1, ICAM-1, ICAM-2, and P-selectin was similar to that in control samples, and VCAM-1 and E-selectin were induced in vascular endothelium. In advanced lesions, immunostaining for adhesion molecules diminished or disappeared in luminal endothelium, whereas these molecules were clearly expressed in microvessels within and surrounding inflamed vessels. Staining in endothelia from vessels in a healing stage tended to be negative. A high proportion of infiltrating leukocytes expressed LFA-1 and VLA-4, and only a minority expressed L-selectin. No relationship between the expression pattern of adhesion molecules and clinical features, disease duration, or previous corticosteroid treatment was observed. Endothelial adhesion molecule expression in PAN is a dynamic process that varies according to the histopathologic stage of the vascular lesions. The preferential expression of constitutive and inducible adhesion molecules in microvessels suggests that angiogenesis contributes to the persistence of inflammatory infiltration in PAN.

  17. How classical gluon fields generate odd azimuthal harmonics for the two-gluon correlation function in high-energy collisions

    Kovchegov, Yuri V.; Skokov, Vladimir V.

    2018-05-01

    We show that, in the saturation/color glass condensate framework, odd azimuthal harmonics of the two-gluon correlation function with a long-range separation in rapidity are generated by the higher-order saturation corrections in the interactions with the projectile and the target. At the very least, the odd harmonics require three scatterings in the projectile and three scatterings in the target. We derive the leading-order expression for the two-gluon production cross section which generates odd harmonics: the expression includes all-order interactions with the target and three interactions with the projectile. We evaluate the obtained expression both analytically and numerically, confirming that the odd-harmonics contribution to the two-gluon production in the saturation framework is nonzero.

  18. A classical trajectory study of the photodissociation of T1 acetaldehyde: The transition from impulsive to statistical dynamics

    Thompson, Keiran C.; Crittenden, Deborah L.; Kable, Scott H.; Jordan, Meredith J.T.

    2006-01-01

    Previous experimental and theoretical studies of the radical dissociation channel of T 1 acetaldehyde show conflicting behavior in the HCO and CH 3 product distributions. To resolve these conflicts, a full-dimensional potential-energy surface for the dissociation of CH 3 CHO into HCO and CH 3 fragments over the barrier on the T 1 surface is developed based on RO-CCSD(T)/cc-pVTZ(DZ) ab initio calculations. 20 000 classical trajectories are calculated on this surface at each of five initial excess energies, spanning the excitation energies used in previous experimental studies, and translational, vibrational, and rotational distributions of the radical products are determined. For excess energies near the dissociation threshold, both the HCO and CH 3 products are vibrationally cold; there is a small amount of HCO rotational excitation and little CH 3 rotational excitation, and the reaction energy is partitioned dominantly (>90% at threshold) into relative translational motion. Close to threshold the HCO and CH 3 rotational distributions are symmetrically shaped, resembling a Gaussian function, in agreement with observed experimental HCO rotational distributions. As the excess energy increases the calculated HCO and CH 3 rotational distributions are observed to change from a Gaussian shape at threshold to one more resembling a Boltzmann distribution, a behavior also seen by various experimental groups. Thus the distribution of energy in these rotational degrees of freedom is observed to change from nonstatistical to apparently statistical, as excess energy increases. As the energy above threshold increases all the internal and external degrees of freedom are observed to gain population at a similar rate, broadly consistent with equipartitioning of the available energy at the transition state. These observations generally support the practice of separating the reaction dynamics into two reservoirs: an impulsive reservoir, fed by the exit channel dynamics, and a

  19. Enhancing Quantum Discord in Cavity QED by Applying Classical Driving Field

    Qian Yi; Xu Jing-Bo

    2012-01-01

    We investigate the quantum discord dynamics in a cavity quantum electrodynamics system, which consists of two noninteracting two-level atoms driven by independent optical fields and classical fields, and find that the quantum discord vanishes only asymptotically although entanglement disappears suddenly during the time evolution in the absence of classical fields. It is shown that the amount of quantum discord can be increased by adjusting the classical driving fields because the increasing degree of the amount of quantum mutual information is greater than classical correlation by applying the classical driving fields. Finally, the influence of the classical driving field on the fidelity of the system is also examined. (general)

  20. Correlated particle dynamics in concentrated quasi-two-dimensional suspensions

    Diamant, H; Cui, B; Lin, B; Rice, S A

    2005-01-01

    We investigate theoretically and experimentally how the hydrodynamically correlated lateral motion of particles in a suspension confined between two surfaces is affected by the suspension concentration. Despite the long range of the correlations (decaying as 1/r 2 with the inter-particle distance r), the concentration effect is present only at short inter-particle distances for which the static pair correlation is nonuniform. This is in sharp contrast with the effect of hydrodynamic screening in unconfined suspensions, where increasing the concentration changes the prefactor of the large-distance correlation

  1. Two-dimensional optical correlation spectroscopy applied to liquid/glass dynamics

    Lazonder, Kees; Pshenichnikov, Maxim S.; Wiersma, Douwe A.; Corkum, Paul; Jonas, David M.; Miller, R.J. Dwayne.; Weiner, Andrew M.

    2007-01-01

    Correlation spectroscopy was used to study the effects of temperature and phase changes on liquid and glass solvent dynamics. By assessing the eccentricity of the elliptic shape of a 2D optical correlation spectrum the value of the underlying frequency-frequency correlation function can be retrieved through a very simple relationship. This method yielded both intuitive clues and a quantitative measure of the dynamics of the system.

  2. Flexible Bayesian Dynamic Modeling of Covariance and Correlation Matrices

    Lan, Shiwei; Holbrook, Andrew; Fortin, Norbert J.; Ombao, Hernando; Shahbaba, Babak

    2017-01-01

    Modeling covariance (and correlation) matrices is a challenging problem due to the large dimensionality and positive-definiteness constraint. In this paper, we propose a novel Bayesian framework based on decomposing the covariance matrix

  3. Tensor calculus and analytical dynamics a classical introduction to holonomic and nonholonomic tensor calculus ; and its principal applications to the Lagrangean dynamics of constrained mechanical systems : for engineers, physicists, and mathematicians

    Papastavridis, John G

    1999-01-01

    Tensor Calculus and Analytical Dynamics provides a concise, comprehensive, and readable introduction to classical tensor calculus - in both holonomic and nonholonomic coordinates - as well as to its principal applications to the Lagrangean dynamics of discrete systems under positional or velocity constraints. The thrust of the book focuses on formal structure and basic geometrical/physical ideas underlying most general equations of motion of mechanical systems under linear velocity constraints.

  4. The Dynamics and Correlates of Religious Service Attendance in Adolescence

    Hardie, Jessica Halliday; Pearce, Lisa D.; Denton, Melinda Lundquist

    2016-01-01

    This study examines changes in religious service attendance over time for a contemporary cohort of adolescents moving from middle to late adolescence. We use two waves of a nationally representative panel survey of youth from the National Study of Youth and Religion (NSYR) to examine the dynamics of religious involvement during adolescence. We…

  5. Dynamic evolution of cross-correlations in the Chinese stock market.

    Ren, Fei; Zhou, Wei-Xing

    2014-01-01

    The analysis of cross-correlations is extensively applied for the understanding of interconnections in stock markets and the portfolio risk estimation. Current studies of correlations in Chinese market mainly focus on the static correlations between return series, and this calls for an urgent need to investigate their dynamic correlations. Our study aims to reveal the dynamic evolution of cross-correlations in the Chinese stock market, and offer an exact interpretation for the evolution behavior. The correlation matrices constructed from the return series of 367 A-share stocks traded on the Shanghai Stock Exchange from January 4, 1999 to December 30, 2011 are calculated over a moving window with a size of 400 days. The evolutions of the statistical properties of the correlation coefficients, eigenvalues, and eigenvectors of the correlation matrices are carefully analyzed. We find that the stock correlations are significantly increased in the periods of two market crashes in 2001 and 2008, during which only five eigenvalues significantly deviate from the random correlation matrix, and the systemic risk is higher in these volatile periods than calm periods. By investigating the significant contributors of the deviating eigenvectors in different time periods, we observe a dynamic evolution behavior in business sectors such as IT, electronics, and real estate, which lead the rise (drop) before (after) the crashes. Our results provide new perspectives for the understanding of the dynamic evolution of cross-correlations in the Chines stock markets, and the result of risk estimation is valuable for the application of risk management.

  6. Classic cadherin expressions balance postnatal neuronal positioning and dendrite dynamics to elaborate the specific cytoarchitecture of the mouse cortical area.

    Egusa, Saki F; Inoue, Yukiko U; Asami, Junko; Terakawa, Youhei W; Hoshino, Mikio; Inoue, Takayoshi

    2016-04-01

    A unique feature of the mammalian cerebral cortex is in its tangential parcellation via anatomical and functional differences. However, the cellular and/or molecular machinery involved in cortical arealization remain largely unknown. Here we map expression profiles of classic cadherins in the postnatal mouse barrel field of the primary somatosensory area (S1BF) and generate a novel bacterial artificial chromosome transgenic (BAC-Tg) mouse line selectively illuminating nuclei of cadherin-6 (Cdh6)-expressing layer IV barrel neurons to confirm that tangential cellular assemblage of S1BF is established by postnatal day 5 (P5). When we electroporate the cadherins expressed in both barrel neurons and thalamo-cortical axon (TCA) terminals limited to the postnatal layer IV neurons, S1BF cytoarchitecture is disorganized with excess elongation of dendrites at P7. Upon delivery of dominant negative molecules for all classic cadherins, tangential cellular positioning and biased dendritic arborization of barrel neurons are significantly altered. These results underscore the value of classic cadherin-mediated sorting among neuronal cell bodies, dendrites and TCA terminals in postnatally elaborating the S1BF-specific tangential cytoarchitecture. Additionally, how the "protocortex" machinery affects classic cadherin expression profiles in the process of cortical arealization is examined and discussed. Copyright © 2015 Elsevier Ireland Ltd and the Japan Neuroscience Society. All rights reserved.

  7. Modelling of nuclear glasses by classical and ab initio molecular dynamics; Modelisation de verres intervenant dans le conditionnement des dechets radioactifs par dynamiques moleculaires classique et ab initio

    Ganster, P

    2004-10-15

    A calcium aluminosilicate glass of molar composition 67 % SiO{sub 2} - 12 % Al{sub 2}O{sub 3} - 21 % CaO was modelled by classical and ab initio molecular dynamics. The size effect study in classical MD shows that the systems of 100 atoms are more ordered than the larger ones. These effects are mainly due to the 3-body terms in the empirical potentials. Nevertheless, these effects are small and the structures generated are in agreement with experimental data. In such kind of glass, we denote an aluminium avoidance and an excess of non bridging oxygens which can be compensated by tri coordinated oxygens. When the dynamics of systems of 100 and 200 atoms is followed by ab initio MD, some local arrangements occurs (bond length, angular distributions). Thus, more realistic vibrational properties are obtained in ab initio MD. The modelling of thin films shows that aluminium atoms extend to the most external part of the surface and they are all tri-coordinated. Calcium atoms are set in the sub layer part of the surface and they produce a depolymerization of the network. In classical MD, tri-coordinated aluminium atoms produce an important electric field above the surface. With non bridging oxygens, they constitute attractive sites for single water molecules. (author)

  8. Dynamics of Coulomb correlations in semiconductors in high magnetic fields

    Fromer, Neil Alan

    2002-01-01

    Current theories have been successful in explaining many nonlinear optical experiments in undoped semiconductors. However, these theories require a ground state which is assumed to be uncorrelated. Strongly correlated systems of current interest, such as a two dimensional electron gas in a high magnetic field, cannot be explained in this manner because the correlations in the ground state and the low energy collective excitations cause a breakdown of the conventional techniques. We perform ultrafast time-resolved four-wave mixing on $n$-modulation doped quantum wells, which contain a quasi-two dimensional electron gas, in a large magnetic field, when only a single Landau level is excited and also when two levels are excited together. We find evidence for memory effects and as strong coupling between the Landau levels induced by the electron gas. We compare our results with simulations based on a new microscopic approach capable of treating the collective effects and correlations of the doped electrons, and find a good qualitative agreement. By looking at the individual contributions to the model, we determine that the unusual correlation effects seen in the experiments are caused by the scattering of photo-excited electron-hole pairs with the electron gas, leading to new excited states which are not present in undoped semiconductors, and also by exciton-exciton interactions mediated by the long-lived collective excitations of the electron gas, inter-Landau level magnetoplasmons

  9. Attosecond-correlated dynamics of two electrons in argon

    2014-01-11

    Jan 11, 2014 ... 2Max-Planck-Institut für Kernphysik, 69117 Heidelberg, Germany ... involving a highly correlated electronic transition state. ... laser is low, the recolliding electron can have a maximum energy of about 15 eV which.

  10. Classical mechanics

    Benacquista, Matthew J

    2018-01-01

    This textbook provides an introduction to classical mechanics at a level intermediate between the typical undergraduate and advanced graduate level. This text describes the background and tools for use in the fields of modern physics, such as quantum mechanics, astrophysics, particle physics, and relativity. Students who have had basic undergraduate classical mechanics or who have a good understanding of the mathematical methods of physics will benefit from this book.

  11. Correlation of dynamic parameter modification and ASET sensitivity in a shunt voltage reference

    Roche, N.J.H.; Buchner, S.P.; Warner, J.H.; McMorrow, D.; Dusseau, L.; Boch, J.; Saigne, F.; Kruckmeyer, K.; Auriel, G.; Azais, B.

    2012-01-01

    Analog Single Event Transients (ASETs) in two different shunt voltage references used in power management systems are investigated. Little has been published regarding how the dynamic parameter changes induced by external circuit design, such as time constant, damping coefficient or natural frequency affect ASET shapes. Modifications of the dynamic parameters of the circuit are measured by step response measurement. A correlation between dynamic parameters and ASET laser testing results is proposed. This study establishes the correlation between the dynamic parameters of a shunt voltage reference and ASET parameters such as pulse duration, and positive and negative amplitude. (authors)

  12. Dynamics analysis of SIR epidemic model with correlation coefficients and clustering coefficient in networks.

    Zhang, Juping; Yang, Chan; Jin, Zhen; Li, Jia

    2018-07-14

    In this paper, the correlation coefficients between nodes in states are used as dynamic variables, and we construct SIR epidemic dynamic models with correlation coefficients by using the pair approximation method in static networks and dynamic networks, respectively. Considering the clustering coefficient of the network, we analytically investigate the existence and the local asymptotic stability of each equilibrium of these models and derive threshold values for the prevalence of diseases. Additionally, we obtain two equivalent epidemic thresholds in dynamic networks, which are compared with the results of the mean field equations. Copyright © 2018 Elsevier Ltd. All rights reserved.

  13. Influence of multi-exciton correlations on nonlinear polariton dynamics in semiconductor microcavities

    Wen, P; Nelson, Keith A; Christmann, G; Baumberg, J J

    2013-01-01

    Using two-dimensional spectroscopy, we resolve multi-polariton coherences in quantum wells embedded inside a semiconductor microcavity and elucidate how multi-exciton correlations mediate polariton nonlinear dynamics. We find that polariton correlation strengths depend on spectral overlap with the biexciton resonance and that up to at least four polaritons can be correlated, a higher-order correlation than observed to date among excitons in bare quantum wells. The high-order correlations can be attributed to coupling through the cavity mode, although the role of high-order Coulomb correlations cannot be excluded. (paper)

  14. Mixed quantum-classical molecular dynamics study of the hydroxyl stretch in methanol/carbon-tetrachloride mixtures II: excited state hydrogen bonding structure and dynamics, infrared emission spectrum, and excited state lifetime.

    Kwac, Kijeong; Geva, Eitan

    2012-03-08

    We present a mixed quantum-classical molecular dynamics study of the hydrogen-bonding structure and dynamics of a vibrationally excited hydroxyl stretch in methanol/carbon-tetrachloride mixtures. The adiabatic Hamiltonian of the quantum-mechanical hydroxyl is diagonalized on-the-fly to obtain the ground and first-excited adiabatic energy levels and wave functions which depend parametrically on the instantaneous configuration of the classical degrees of freedom. The dynamics of the classical degrees of freedom are determined by Hellmann-Feynman forces obtained by taking the expectation value of the force with respect to the ground or excited vibrational wave functions. Polarizable force fields are used which were previously shown to reproduce the experimental infrared absorption spectrum rather well, for different isotopomers and over a wide composition range [Kwac, K.; Geva, E. J. Phys. Chem. B 2011, 115, 9184]. We show that the agreement of the absorption spectra with experiment can be further improved by accounting for the dependence of the dipole moment derivatives on the configuration of the classical degrees of freedom. We find that the propensity of a methanol molecule to form hydrogen bonds increases upon photoexcitation of its hydroxyl stretch, thereby leading to a sizable red-shift of the corresponding emission spectrum relative to the absorption spectrum. Treating the relaxation from the first excited to the ground state as a nonadiabatic process, and calculating its rate within the framework of Fermi's golden rule and the harmonic-Schofield quantum correction factor, we were able to predict a lifetime which is of the same order of magnitude as the experimental value. The experimental dependence of the lifetime on the transition frequency is also reproduced. Nonlinear mapping relations between the hydroxyl transition frequency and bond length in the excited state and the electric field along the hydroxyl bond axis are established. These mapping relations

  15. Molecular dynamics study of the coordination sphere of trivalent lanthanum in a highly concentrated LiCl aqueous solution: A combined classical and ab initio approach

    Vuilleumier, R.; Petit, L.; Maldivi, P.; Adamo, C.

    2008-01-01

    The first coordination sphere of trivalent lanthanum in a highly concentrated (14 M) lithium chloride solution is studied with a combination of classical molecular dynamics and density functional theory based first principle molecular dynamics. This method enables us to obtain a solvation shell of La 3+ containing 2 chloride ions and 6 water molecules. After refinement using first principle molecular dynamics, the resulting cation-water and cation-anion distances are in very good agreement with experiment. The 2 Cl - and the 6 water molecules arrange in a square anti-prism around La 3+ . Exchange of water molecules was also observed in the first-principle simulation, with an intermediate structure comprising 7 water molecules stable for 2.5 ps. Finally, evaluation of dipole moments using maximally localized Wannier functions shows a substantial polarization of the chloride anions and the water molecules in the first solvation shell of trivalent lanthanum. (authors)

  16. Molecular hydrodynamic approach to dynamical correlations in quantum liquids

    Rabani, Eran; Reichman, David R.

    2002-01-01

    A quantum molecular hydrodynamic formalism is developed for the study of dynamics in quantum liquids. The method combines exact static input, generated by path-integral Monte Carlo, and an approximate form of the quantum memory function for the solution of the exact quantum generalized Langevin equation under consideration. This methodology is applied to the study of the spectrum of density fluctuations in liquid para-H 2 . Using a physically motivated approximation for the memory function, semiquantitative agreement is obtained for S(k,ω) in comparison to the recent experiments of Bermejo et al. [Phys. Rev. Lett. 84, 5359 (2000)]. Improvement of the methodology and future applications are discussed

  17. The dynamic correlation between policy uncertainty and stock market returns in China

    Yang, Miao; Jiang, Zhi-Qiang

    2016-11-01

    The dynamic correlation is examined between government's policy uncertainty and Chinese stock market returns in the period from January 1995 to December 2014. We find that the stock market is significantly correlated to policy uncertainty based on the results of the Vector Auto Regression (VAR) and Structural Vector Auto Regression (SVAR) models. In contrast, the results of the Dynamic Conditional Correlation Generalized Multivariate Autoregressive Conditional Heteroscedasticity (DCC-MGARCH) model surprisingly show a low dynamic correlation coefficient between policy uncertainty and market returns, suggesting that the fluctuations of each variable are greatly influenced by their values in the preceding period. Our analysis highlights the understanding of the dynamical relationship between stock market and fiscal and monetary policy.

  18. Quantum and quasi-classical collisional dynamics of O{sub 2}–Ar at high temperatures

    Ulusoy, Inga S. [IHP, Im Technologiepark 25, 15236 Frankfurt (Oder) (Germany); Center for Computational and Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400 (United States); Andrienko, Daniil A.; Boyd, Iain D. [Nonequilibrium Gas and Plasma Dynamics Laboratory, Department of Aerospace Engineering, University of Michigan, Ann Arbor, Michigan 48109-2140 (United States); Hernandez, Rigoberto, E-mail: hernandez@gatech.edu [Center for Computational and Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400 (United States)

    2016-06-21

    A hypersonic vehicle traveling at a high speed disrupts the distribution of internal states in the ambient flow and introduces a nonequilibrium distribution in the post-shock conditions. We investigate the vibrational relaxation in diatom-atom collisions in the range of temperatures between 1000 and 10 000 K by comparing results of extensive fully quantum-mechanical and quasi-classical simulations with available experimental data. The present paper simulates the interaction of molecular oxygen with argon as the first step in developing the aerothermodynamics models based on first principles. We devise a routine to standardize such calculations also for other scattering systems. Our results demonstrate very good agreement of vibrational relaxation time, derived from quantum-mechanical calculations with the experimental measurements conducted in shock tube facilities. At the same time, the quasi-classical simulations fail to accurately predict rates of vibrationally inelastic transitions at temperatures lower than 3000 K. This observation and the computational cost of adopted methods suggest that the next generation of high fidelity thermochemical models should be a combination of quantum and quasi-classical approaches.

  19. Classical dynamics and localization of resonances in the high-energy region of the hydrogen atom in crossed fields.

    Schweiner, Frank; Main, Jörg; Cartarius, Holger; Wunner, Günter

    2015-01-01

    When superimposing the potentials of external fields on the Coulomb potential of the hydrogen atom, a saddle point (called the Stark saddle point) appears. For energies slightly above the saddle point energy, one can find classical orbits that are located in the vicinity of this point. We follow those so-called quasi-Penning orbits to high energies and field strengths, observing structural changes and uncovering their bifurcation behavior. By plotting the stability behavior of those orbits against energy and field strength, the appearance of a stability apex is reported. A cusp bifurcation, located in the vicinity of the apex, will be investigated in detail. In this cusp bifurcation, another orbit of similar shape is found. This orbit becomes completely stable in the observed region of positive energy, i.e., in a region of parameter space, where the Kepler-like orbits located around the nucleus are already unstable. By quantum mechanically exact calculations, we prove the existence of signatures in quantum spectra belonging to those orbits. Husimi distributions are used to compare quantum-Poincaré sections with the extension of the classical torus structure around the orbits. Since periodic orbit theory predicts that each classical periodic orbit contributes an oscillating term to photoabsorption spectra, we finally give an estimation for future experiments, which could verify the existence of the stable orbits.

  20. Nuclear many-body correlation dynamics--a nonperturbative approach in quantum many-body theory

    Wang Shunjin

    1996-01-01

    Based on the experimental results and theoretical experience in nuclear physics, the article has explored the basic physical ideas and theoretical methods in nuclear and quantum many-body correlation dynamics. The main theoretical results and important applications are introduced briefly. The paper addresses the fundamental ingredients and physical interpretation of theoretical results in a comprehensive way. Recent new results about correlation dynamics in quantum field theories are also presented. The perspectives of further application are viewed. (91 refs.)

  1. Activation of classical brown adipocytes in the adult human perirenal depot is highly correlated with PRDM16-EHMT1 complex expression.

    Gaku Nagano

    Full Text Available Brown fat generates heat to protect against cold and obesity. Adrenergic stimulation activates the thermogenic program of brown adipocytes. Although the bioactivity of brown adipose tissue in adult humans had been assumed to very low, several studies using positron emission tomography-computed tomography (PET-CT have detected bioactive brown adipose tissue in adult humans under cold exposure. In this study, we collected adipose tissues obtained from the perirenal regions of adult patients with pheochromocytoma (PHEO or non-functioning adrenal tumors (NF. We demonstrated that perirenal brown adipocytes were activated in adult patients with PHEO. These cells had the molecular characteristics of classical brown fat rather than those of beige/brite fat. Expression of brown adipose tissue markers such as uncoupling protein 1 (UCP1 and cell death-inducing DFFA-like effector A (CIDEA was highly correlated with the amounts of PRD1-BF-1-RIZ1 homologous domain-containing protein-16 (PRDM16 - euchromatic histone-lysine N-methyltransferase 1 (EHMT1 complex, the key transcriptional switch for brown fat development. These results provide novel insights into the reconstruction of human brown adipocytes and their therapeutic application against obesity and its complications such as type 2 diabetes.

  2. Classical density functional theory and the phase-field crystal method using a rational function to describe the two-body direct correlation function.

    Pisutha-Arnond, N; Chan, V W L; Iyer, M; Gavini, V; Thornton, K

    2013-01-01

    We introduce a new approach to represent a two-body direct correlation function (DCF) in order to alleviate the computational demand of classical density functional theory (CDFT) and enhance the predictive capability of the phase-field crystal (PFC) method. The approach utilizes a rational function fit (RFF) to approximate the two-body DCF in Fourier space. We use the RFF to show that short-wavelength contributions of the two-body DCF play an important role in determining the thermodynamic properties of materials. We further show that using the RFF to empirically parametrize the two-body DCF allows us to obtain the thermodynamic properties of solids and liquids that agree with the results of CDFT simulations with the full two-body DCF without incurring significant computational costs. In addition, the RFF can also be used to improve the representation of the two-body DCF in the PFC method. Last, the RFF allows for a real-space reformulation of the CDFT and PFC method, which enables descriptions of nonperiodic systems and the use of nonuniform and adaptive grids.

  3. The Asian crisis contagion: A dynamic correlation approach analysis

    Essaadi Essahbi

    2009-01-01

    Full Text Available In this paper we are testing for contagion caused by the Thai baht collapse of July 1997. In line with earlier work, shift-contagion is defined as a structural change within the international propagation mechanisms of financial shocks. We adopt Bai and Perron's (1998 structural break approach in order to detect the endogenous break points of the pair-wise time-varying correlations between Thailand and seven Asian stock market returns. Our approach enables us to solve the misspecification problem of the crisis window. Our results illustrate the existence of shift-contagion in the Asian crisis caused by the crisis in Thailand.

  4. Extended Møller-Plesset perturbation theory for dynamical and static correlations

    Tsuchimochi, Takashi; Van Voorhis, Troy

    2014-01-01

    We present a novel method that appropriately handles both dynamical and static electron correlations in a balanced manner, using a perturbation theory on a spin-extended Hartree-Fock (EHF) wave function reference. While EHF is a suitable candidate for degenerate systems where static correlation is ubiquitous, it is known that most of dynamical correlation is neglected in EHF. In this work, we derive a perturbative correction to a fully spin-projected self-consistent wave function based on second-order Møller-Plesset perturbation theory (MP2). The proposed method efficiently captures the ability of EHF to describe static correlation in degeneracy, combined with MP2's ability to treat dynamical correlation effects. We demonstrate drastic improvements on molecular ground state and excited state potential energy curves and singlet-triplet splitting energies over both EHF and MP2 with similar computational effort to the latter

  5. Mathematical physics classical mechanics

    Knauf, Andreas

    2018-01-01

    As a limit theory of quantum mechanics, classical dynamics comprises a large variety of phenomena, from computable (integrable) to chaotic (mixing) behavior. This book presents the KAM (Kolmogorov-Arnold-Moser) theory and asymptotic completeness in classical scattering. Including a wealth of fascinating examples in physics, it offers not only an excellent selection of basic topics, but also an introduction to a number of current areas of research in the field of classical mechanics. Thanks to the didactic structure and concise appendices, the presentation is self-contained and requires only knowledge of the basic courses in mathematics. The book addresses the needs of graduate and senior undergraduate students in mathematics and physics, and of researchers interested in approaching classical mechanics from a modern point of view.

  6. A classical approach in simple nuclear fusion reaction 1H2+1H3 using two-dimension granular molecular dynamics model

    Viridi, S.; Kurniadi, R.; Waris, A.; Perkasa, Y. S.

    2012-01-01

    Molecular dynamics in 2-D accompanied by granular model provides an opportunity to investigate binding between nuclei particles and its properties that arises during collision in a fusion reaction. A fully classical approach is used to observe the influence of initial angle of nucleus orientation to the product yielded by the reaction. As an example, a simplest fusion reaction between 1 H 2 and 1 H 3 is observed. Several products of the fusion reaction have been obtained, even the unreported ones, including temporary 2 He 4 nucleus.

  7. Classical Wigner method with an effective quantum force: application to reaction rates.

    Poulsen, Jens Aage; Li, Huaqing; Nyman, Gunnar

    2009-07-14

    We construct an effective "quantum force" to be used in the classical molecular dynamics part of the classical Wigner method when determining correlation functions. The quantum force is obtained by estimating the most important short time separation of the Feynman paths that enter into the expression for the correlation function. The evaluation of the force is then as easy as classical potential energy evaluations. The ideas are tested on three reaction rate problems. The resulting transmission coefficients are in much better agreement with accurate results than transmission coefficients from the ordinary classical Wigner method.

  8. Dynamical behavior of price forecasting in structures of group correlations

    Lim, Kyuseong; Kim, Soo Yong; Kim, Kyungsik

    2015-07-01

    We investigate the prediction of the future prices from the structures and the networks of the companies in special financial groups. After the financial group network has been constructed from the value of the high cross-correlation, each company in a group is simulated and analyzed how it buys or sells stock is anaylzed and how it makes rational investments is forecasted. In the shortmemory behavior rather than the long-memory behavior, each company among a group can make a rational investment decision by using a stochastic evolution rule in the financial network. In particular, we simulate and analyze the investment situation in connection with the empirical data and the simulated result.

  9. Dynamical correlation effects in a weakly correlated material: Inelastic x-ray scattering and photoemission spectra of beryllium

    Seidu, Azimatu; Marini, Andrea; Gatti, Matteo

    2018-03-01

    Beryllium is a weakly correlated simple metal. Still we find that dynamical correlation effects, beyond the independent-particle picture, are necessary to successfully interpret the electronic spectra measured by inelastic x-ray scattering (IXS) and photoemission spectroscopies (PES). By combining ab initio time-dependent density-functional theory (TDDFT) and many-body Green's function theory in the G W approximation (G W A ), we calculate the dynamic structure factor, the quasiparticle (QP) properties and PES spectra of bulk Be. We show that band-structure effects (i.e., due to interaction with the crystal potential) and QP lifetimes (LT) are both needed in order to explain the origin of the measured double-peak features in the IXS spectra. A quantitative agreement with experiment is obtained only when LT are supplemented to the adiabatic local-density approximation (ALDA) of TDDFT. Besides the valence band, PES spectra display a satellite, a signature of dynamical correlation due to the coupling of QPs and plasmons, which we are able to reproduce thanks to the combination of the G W A for the self-energy with the cumulant expansion of the Green's function.

  10. Quantum models of classical systems

    Hájíček, P

    2015-01-01

    Quantum statistical methods that are commonly used for the derivation of classical thermodynamic properties are extended to classical mechanical properties. The usual assumption that every real motion of a classical mechanical system is represented by a sharp trajectory is not testable and is replaced by a class of fuzzy models, the so-called maximum entropy (ME) packets. The fuzzier are the compared classical and quantum ME packets, the better seems to be the match between their dynamical trajectories. Classical and quantum models of a stiff rod will be constructed to illustrate the resulting unified quantum theory of thermodynamic and mechanical properties. (paper)

  11. EEG dynamical correlates of focal and diffuse causes of coma.

    Kafashan, MohammadMehdi; Ryu, Shoko; Hargis, Mitchell J; Laurido-Soto, Osvaldo; Roberts, Debra E; Thontakudi, Akshay; Eisenman, Lawrence; Kummer, Terrance T; Ching, ShiNung

    2017-11-15

    Rapidly determining the causes of a depressed level of consciousness (DLOC) including coma is a common clinical challenge. Quantitative analysis of the electroencephalogram (EEG) has the potential to improve DLOC assessment by providing readily deployable, temporally detailed characterization of brain activity in such patients. While used commonly for seizure detection, EEG-based assessment of DLOC etiology is less well-established. As a first step towards etiological diagnosis, we sought to distinguish focal and diffuse causes of DLOC through assessment of temporal dynamics within EEG signals. We retrospectively analyzed EEG recordings from 40 patients with DLOC with consensus focal or diffuse culprit pathology. For each recording, we performed a suite of time-series analyses, then used a statistical framework to identify which analyses (features) could be used to distinguish between focal and diffuse cases. Using cross-validation approaches, we identified several spectral and non-spectral EEG features that were significantly different between DLOC patients with focal vs. diffuse etiologies, enabling EEG-based classification with an accuracy of 76%. Our findings suggest that DLOC due to focal vs. diffuse injuries differ along several electrophysiological parameters. These results may form the basis of future classification strategies for DLOC and coma that are more etiologically-specific and therefore therapeutically-relevant.

  12. Dynamical correlations in finite nuclei: A simple method to study tensor effects

    Dellagiacoma, F.; Orlandini, G.; Traini, M.

    1983-01-01

    Dynamical correlations are introduced in finite nuclei by changing the two-body density through a phenomenological method. The role of tensor and short-range correlations in nuclear momentum distribution, electric form factor and two-body density of 4 He is investigated. The importance of induced tensor correlations in the total photonuclear cross section is reinvestigated providing a successful test of the method proposed here. (orig.)

  13. Quasi-classical trajectory approach to the O(1D)+HBr→OH+Br reaction stereo-dynamics on X1A' potential energy surface

    Li Hong; Zheng Bin; Yin Ji-Qing; Meng Qing-Tian

    2011-01-01

    The vector properties of reaction O( 1 D)+HBr→OH+Br on the potential energy surface (PES) of X 1 A' ground singlet state are studied by using the quasi-classical trajectory (QCT) theory. The polarization-dependent differential cross sections (PDDCSs), the average rotational alignment factor 2 (j' · k)>, as well as the distributions reflecting vector correlations are also computed. The analysis of the results shows that the alignment and the orientation distribution of the rotation angular momentum vector of product molecule OH is influenced by both the effect of heavy—light—heavy (HLH) type mass combination and the deep well of PES. (atomic and molecular physics)

  14. Correlated random walks induced by dynamical wavefunction collapse

    Bedingham, Daniel

    2015-03-01

    Wavefunction collapse models modify Schrödinger's equation so that it describes the collapse of a superposition of macroscopically distinguishable states as a genuine physical process [PRA 42, 78 (1990)]. This provides a basis for the resolution of the quantum measurement problem. An additional generic consequence of the collapse mechanism is that it causes particles to exhibit a tiny random diffusive motion. Furthermore, the diffusions of two sufficiently nearby particles are positively correlated -- it is more likely that the particles diffuse in the same direction than would happen if they behaved independently [PRA 89, 032713 (2014)]. The use of this effect is proposed as an experimental test of wave function collapse models in which pairs of nanoparticles are simultaneously released from nearby traps and allowed a brief period of free fall. The random displacements of the particles are then measured. The experiment must be carried out at sufficiently low temperature and pressure for the collapse effects to dominate over the ambient environmental noise. It is argued that these constraints can be satisfied by current technologies for a large class of viable wavefunction collapse models. Work supported by the Templeton World Charity Foundation.

  15. Probing heterogeneous dynamics from spatial density correlation in glass-forming liquids.

    Li, Yan-Wei; Zhu, You-Liang; Sun, Zhao-Yan

    2016-12-01

    We numerically investigate the connection between spatial density correlation and dynamical heterogeneity in glass-forming liquids. We demonstrate that the cluster size defined by the spatial aggregation of densely packed particles (DPPs) can better capture the difference between the dynamics of the Lennard-Jones glass model and the Weeks-Chandler-Andersen truncation model than the commonly used pair correlation functions. More interestingly, we compare the mobility of DPPs and loosely packed particles, and we find that high local density correlates well with slow dynamics in systems with relatively hard repulsive interactions but links to mobile ones in the system with soft repulsive interactions at one relaxation time scale. Our results show clear evidence that the above model dependence behavior stems from the hopping motion of DPPs at the end of the caging stage due to the compressive nature of soft repulsive spheres, which activates the dynamics of DPPs in the α relaxation stage.

  16. Spin Waves in a Classical Compressible Heisenberg Chain

    Fivez, J.; Raedt, H. De

    1980-01-01

    The effect of the spin—lattice interaction on the spin dynamics of a classical Heisenberg chain is studied by means of a truncated continued fraction. At low temperature, the spin correlation length and the spin wave frequency show the same simple dependence on the coupling.

  17. Dynamic evolution of cross-correlations in the Chinese stock market.

    Fei Ren

    Full Text Available The analysis of cross-correlations is extensively applied for the understanding of interconnections in stock markets and the portfolio risk estimation. Current studies of correlations in Chinese market mainly focus on the static correlations between return series, and this calls for an urgent need to investigate their dynamic correlations. Our study aims to reveal the dynamic evolution of cross-correlations in the Chinese stock market, and offer an exact interpretation for the evolution behavior. The correlation matrices constructed from the return series of 367 A-share stocks traded on the Shanghai Stock Exchange from January 4, 1999 to December 30, 2011 are calculated over a moving window with a size of 400 days. The evolutions of the statistical properties of the correlation coefficients, eigenvalues, and eigenvectors of the correlation matrices are carefully analyzed. We find that the stock correlations are significantly increased in the periods of two market crashes in 2001 and 2008, during which only five eigenvalues significantly deviate from the random correlation matrix, and the systemic risk is higher in these volatile periods than calm periods. By investigating the significant contributors of the deviating eigenvectors in different time periods, we observe a dynamic evolution behavior in business sectors such as IT, electronics, and real estate, which lead the rise (drop before (after the crashes. Our results provide new perspectives for the understanding of the dynamic evolution of cross-correlations in the Chines stock markets, and the result of risk estimation is valuable for the application of risk management.

  18. An approach for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics. II. Thermal correlation functions.

    Liu, Jian; Miller, William H

    2011-03-14

    We show the exact expression of the quantum mechanical time correlation function in the phase space formulation of quantum mechanics. The trajectory-based dynamics that conserves the quantum canonical distribution-equilibrium Liouville dynamics (ELD) proposed in Paper I is then used to approximately evaluate the exact expression. It gives exact thermal correlation functions (of even nonlinear operators, i.e., nonlinear functions of position or momentum operators) in the classical, high temperature, and harmonic limits. Various methods have been presented for the implementation of ELD. Numerical tests of the ELD approach in the Wigner or Husimi phase space have been made for a harmonic oscillator and two strongly anharmonic model problems, for each potential autocorrelation functions of both linear and nonlinear operators have been calculated. It suggests ELD can be a potentially useful approach for describing quantum effects for complex systems in condense phase.

  19. A study of quadrupole dynamics: quantification of classical motion chaos, and new features of the coherent states model. Resume of Ph.D thesis

    Baran, V.

    1995-01-01

    This resume of the Ph.D. thesis has three main parts. In the first part a fourth order quadrupole boson Hamiltonian is semi classically treated through a time-dependent variational principle (TDVP), the variational states being of coherent type for the boson operators b 20 + and 1/√2 (b 22 + + b 2-2 + ). The static ground state is studied as a function of the parameters involved in the model Hamiltonian. Linearizing the classical equations of motion one obtains the RPA approach for the many boson correlations. There are two RPA roots which describe the beta and gamma vibrations, respectively. Several quantization procedures for both small and large amplitude regimes are discussed. The quantized Hamiltonians are compared with some others which were previously obtained by using different methods. A special attention is paid to the quantal states associated to some of the peaks appearing in the Fourier spectrum of the classical action density. Some of the quantal states exhibit a pronounced anharmonic structure. Therefore the procedure may be used for a unified description of small and large amplitude regimes. In the next part the semiclassical foundations of the Coherent State Model are established using the formalism elaborated in the previous section. In the third part the semiclassical treatment through a time-dependent variational principle (TDVP) of the fourth order quadrupole boson Hamiltonian H is continued. In the parameter space of H there are regions, conventionally called as 'nuclear phases', determining specific static properties. Several ground states corresponding to different equilibrium shapes are found as static solutions of classical equations of motion. The non-integrable system may follow a chaotic trajectory. The mechanism of destroying the tori bearing regular orbits and the onset of chaos may depend on nuclear phase. The regular and chaotic motions are analyzed in terms of Poincare sections and Lyapunov largest exponent. Specific features of

  20. Classical trajectory methods in molecular collisions

    Porter, R.N.; Raff, L.M.

    1976-01-01

    The discussion of classical trajectory methods in molecular collisions includes classical dynamics, Hamiltonian mechanics, classical scattering cross sections and rate coefficients, statistical averaging, the selection of initial states, integration of equations of motion, analysis of final states, consecutive collisions, and the prognosis for classical molecular scattering calculations. 61 references

  1. Breakdown of the dissipationless quantum Hall state: Quantised steps and analogies with classical and quantum fluid dynamics

    Eaves, L.

    2001-01-01

    The breakdown of the integer quantum Hall effect at high currents sometimes occurs a series of regular steps in the dissipative voltage drop bars used to maintain the US Resistance Standard, but have also been reported in other devices. It is proposed that the origin of the steps can be understood in terms of instability in the dissipationless flow at high electron drift velocities. The instability is induced by impurity- or defect- related inter-Landau level scattering processes in local macroscopic regions of the Hall bar. Electron-hole pairs (magneto-excitons) are generated in the quantum Hall fluid in these regions and that the electronic motion can be envisaged as a quantum analogue of the Karman vortex street which forms when a classical fluid flows past an obstacle. (author)

  2. Coupled quantum-classical method for long range charge transfer: relevance of the nuclear motion to the quantum electron dynamics

    Da Silva, Robson; Hoff, Diego A; Rego, Luis G C

    2015-01-01

    Charge and excitonic-energy transfer phenomena are fundamental for energy conversion in solar cells as well as artificial photosynthesis. Currently, much interest is being paid to light-harvesting and energy transduction processes in supramolecular structures, where nuclear dynamics has a major influence on electronic quantum dynamics. For this reason, the simulation of long range electron transfer in supramolecular structures, under environmental conditions described within an atomistic framework, has been a difficult problem to study. This work describes a coupled quantum mechanics/molecular mechanics method that aims at describing long range charge transfer processes in supramolecular systems, taking into account the atomistic details of large molecular structures, the underlying nuclear motion, and environmental effects. The method is applied to investigate the relevance of electron–nuclei interaction on the mechanisms for photo-induced electron–hole pair separation in dye-sensitized interfaces as well as electronic dynamics in molecular structures. (paper)

  3. Non-Gaussian lineshapes and dynamics of time-resolved linear and nonlinear (correlation) spectra.

    Dinpajooh, Mohammadhasan; Matyushov, Dmitry V

    2014-07-17

    Signatures of nonlinear and non-Gaussian dynamics in time-resolved linear and nonlinear (correlation) 2D spectra are analyzed in a model considering a linear plus quadratic dependence of the spectroscopic transition frequency on a Gaussian nuclear coordinate of the thermal bath (quadratic coupling). This new model is contrasted to the commonly assumed linear dependence of the transition frequency on the medium nuclear coordinates (linear coupling). The linear coupling model predicts equality between the Stokes shift and equilibrium correlation functions of the transition frequency and time-independent spectral width. Both predictions are often violated, and we are asking here the question of whether a nonlinear solvent response and/or non-Gaussian dynamics are required to explain these observations. We find that correlation functions of spectroscopic observables calculated in the quadratic coupling model depend on the chromophore's electronic state and the spectral width gains time dependence, all in violation of the predictions of the linear coupling models. Lineshape functions of 2D spectra are derived assuming Ornstein-Uhlenbeck dynamics of the bath nuclear modes. The model predicts asymmetry of 2D correlation plots and bending of the center line. The latter is often used to extract two-point correlation functions from 2D spectra. The dynamics of the transition frequency are non-Gaussian. However, the effect of non-Gaussian dynamics is limited to the third-order (skewness) time correlation function, without affecting the time correlation functions of higher order. The theory is tested against molecular dynamics simulations of a model polar-polarizable chromophore dissolved in a force field water.

  4. Explicit role of dynamical and nondynamical electron correlation on singlet-triplet splitting in carbenes

    Seal, Prasenjit; Chakrabarti, Swapan

    2007-01-01

    Density functional theoretical studies have been performed on carbene systems to determine the singlet-triplet splitting and also to explore the role of electron correlation. Using an approximate method of separation of dynamical and nondynamical correlation, it is found that dynamical and nondynamical electron correlation stabilizes the singlet state relative to the triplet for halo carbenes in both BLYP and B3LYP methods. Calculations performed on higher homologues of methylene suggest that beyond CH(CH 3 ), both the electron correlations have leveling effect in stabilizing the singlet state relative to the triplet. It has also been observed while dynamical electron correlation fails to provide any substantial degree of stabilization to the singlet states of higher homologues of methylene in B3LYP method, an opposite trend is observed for nondynamical counterpart. Among the larger systems studied (9-triptycyl)(α-naphthyl)-carbene has the highest stability of the triplet state whereas bis-imidazol-2-ylidenes has the most stable singlet state. Interestingly, the values of the dynamical electron correlation for each state of each system studied are different for the two methods used. The reason behind this apparent discrepancy lies in the fact that the coefficients of the LYP part in B3LYP and BLYP functionals are different

  5. Pathways and mechanisms for product release in the engineered haloalkane dehalogenases explored using classical and random acceleration molecular dynamics simulations

    Klvana, M.; Pavlová, M.; Koudeláková, T.; Chaloupková, R.; Dvořák, P.; Prokop, Z.; Stsiapanava, A.; Kutý, Michal; Kutá-Smatanová, Ivana; Dohnálek, Jan; Kulhánek, P.; Damborský, J.

    2009-01-01

    Roč. 392, č. 5 (2009), s. 1339-1356 ISSN 0022-2836 R&D Projects: GA MŠk(CZ) LC06010 Institutional research plan: CEZ:AV0Z40500505; CEZ:AV0Z60870520 Keywords : haloalkane dehalogenase * product release * random acceleration molecular dynamics Subject RIV: CD - Macromolecular Chemistry Impact factor: 3.871, year: 2009

  6. The Correlated Dynamics of Micron-Scale Cantilevers in a Viscous Fluid

    Robbins, Brian A.

    A number of microcantilever systems of fundamental importance are explored using theoretical and numerical methods to quantify and provide physical insights into the dynamics of experimentally accessible systems that include a variety of configurations and viscous fluids. It is first shown that the correlated dynamics of both a laterally and vertically offset cantilever pair can be accurately predicted by numerical simulations. This is verified by comparing the correlated dynamics yielded by numerical simulations with experimental measurement. It is also demonstrated that in order to obtain these accurate predictions, geometric details of the cantilever must be included in the numerical simulation to directly reflect the experimental cantilever. A microrheology technique that utilizes the fluctuation-dissipation theorem is proposed. It is shown that by including the frequency dependence of the fluid damping, improvements in accuracy of the predictions of the rheological properties of the surrounding fluid are observed over current techniques. The amplitude spectrum of a 2-D cantilever in a power-law fluid is studied. The resulting amplitude spectrum yielded a curve similar to an overdamped system. It is observed that the amplitude and noise spectrum yield the same qualitative response for a 2-D cantilever in a shear-thinning, power-law fluid. The correlated dynamics of a tethered vertically offset cantilever pair is investigated. It is shown that for a range of stiffness ratios, which is the ratio of the spring constant of the tethering relative to the cantilever spring constant, the change in the correlated dynamics of a Hookean spring tethered cantilever pair can be seen in the presence of fluid coupling. The dynamics of a spring-mass tethered, vertically offset cantilever pair is qualitatively studied by simplifying the model to an array of springs and masses. The resulting study found that the correlated dynamics of the displacement of mass of the tethered

  7. 'Leonard pairs' in classical mechanics

    Zhedanov, Alexei; Korovnichenko, Alyona

    2002-01-01

    Leonard pairs (LP) are matrices with the property of mutual tri-diagonality. We introduce and study a classical analogue of LP. We show that corresponding classical 'Leonard' dynamical variables satisfy non-linear relations of the AW-type with respect to Poisson brackets. (author)

  8. Friction in Carborane-Based Molecular Rotors Driven by Gas Flow or Electric Field: Classical Molecular Dynamics

    Prokop, Alexandr; Vacek, Jaroslav; Michl, Josef

    2012-01-01

    Roč. 6, č. 3 (2012), s. 1901-1914 ISSN 1936-0851 R&D Projects: GA ČR GA203/09/1802; GA MŠk ME09020 Institutional research plan: CEZ:AV0Z40550506 Keywords : molecular rotors * molecular dynamics * potential energy barriers * friction * intramolecular vibrational redistribution Subject RIV: CC - Organic Chemistry Impact factor: 12.062, year: 2012

  9. A unified thermostat scheme for efficient configurational sampling for classical/quantum canonical ensembles via molecular dynamics

    Zhang, Zhijun; Liu, Xinzijian; Chen, Zifei; Zheng, Haifeng; Yan, Kangyu; Liu, Jian

    2017-07-01

    We show a unified second-order scheme for constructing simple, robust, and accurate algorithms for typical thermostats for configurational sampling for the canonical ensemble. When Langevin dynamics is used, the scheme leads to the BAOAB algorithm that has been recently investigated. We show that the scheme is also useful for other types of thermostats, such as the Andersen thermostat and Nosé-Hoover chain, regardless of whether the thermostat is deterministic or stochastic. In addition to analytical analysis, two 1-dimensional models and three typical real molecular systems that range from the gas phase, clusters, to the condensed phase are used in numerical examples for demonstration. Accuracy may be increased by an order of magnitude for estimating coordinate-dependent properties in molecular dynamics (when the same time interval is used), irrespective of which type of thermostat is applied. The scheme is especially useful for path integral molecular dynamics because it consistently improves the efficiency for evaluating all thermodynamic properties for any type of thermostat.

  10. Classic experiments

    CERN. Geneva; Franklin, M

    2001-01-01

    These will be a set of lectures on classic particle physics experiments, with emphasis on how the emasurements are made. I will discuss experiments made to measure the electric charge distribution of particles, to measure the symmetries of the weak decays, to measure the magnetic moment of the muon. As well as experiments performed which discovered new particles or resonances, like the tAU2and the J/Psi. The coverage will be general and should be understandable to someone knowing little particle physics.

  11. Heterogeneous dynamics of ionic liquids: A four-point time correlation function approach

    Liu, Jiannan; Willcox, Jon A. L.; Kim, Hyung J.

    2018-05-01

    Many ionic liquids show behavior similar to that of glassy systems, e.g., large and long-lasted deviations from Gaussian dynamics and clustering of "mobile" and "immobile" groups of ions. Herein a time-dependent four-point density correlation function—typically used to characterize glassy systems—is implemented for the ionic liquids, choline acetate, and 1-butyl-3-methylimidazolium acetate. Dynamic correlation beyond the first ionic solvation shell on the time scale of nanoseconds is found in the ionic liquids, revealing the cooperative nature of ion motions. The traditional solvent, acetonitrile, on the other hand, shows a much shorter length-scale that decays after a few picoseconds.

  12. Instantons: Dynamical mass generation, chiral ward identities and the topological charge correlation function

    McDougall, N.A. (Oxford Univ. (UK). Dept. of Theoretical Physics)

    1983-01-10

    When dynamical mass generation resulting from the breakdown of chiral symmetry is taken into account, instanton dynamics treated within the dilute gas approximation may satisfy the constraints on the quark condensates and the topological charge correlation function derived by Crewther from an analysis of the chiral Ward identities assuming the absence of a physical axial U(1) Goldstone boson. From a consideration of the contribution of the eta' to the topological charge correlation function, a relationship is derived in which msub(eta')/sup 2/fsub(eta')/sup 2/ is proportional to the vacuum energy density.

  13. Instantons: Dynamical mass generation, chiral ward identities and the topological charge correlation function

    McDougall, N.A.

    1983-01-01

    When dynamical mass generation resulting from the breakdown of chiral symmetry is taken into account, instanton dynamics treated within the dilute gas approximation may satisfy the constraints on the quark condensates and the topological charge correlation function derived by Crewther from an analysis of the chiral Ward identities assuming the absence of a physical axial U(1) Goldstone boson. From a consideration of the contribution of the eta' to the topological charge correlation function, a relationship is derived in which msub(eta') 2 fsub(eta') 2 is proportional to the vacuum energy density. (orig.)

  14. Dynamical effects of electron-hole correlation and giant quantum attenuation of ultrasound in semimetals

    Kuramoto, Y.

    1982-01-01

    The giant quantum attenuation of ultrasound in bismuth and other semimetals is noticeably enhanced when certain pair of Landau subbands of electrons and holes participate simultaneously in an attenuation peak. A theoretical analysis is presented which emphasizes importance of dynamical effects of the electron-hole correlation. In the temperature range between 1K and 4K covered by most experiments, the correlation effect is found to be weak on the real part of the relevant response function which gives change in sound velocity. This implies that equilibrium properties of the system are not much influenced by the correlation effect. Nonetheless, the electron-hole correlation is shown to have a drastic consequence on the imaginary part of the response function probed by the ultrasonic attenuation. Proposal for experiment is advanced to discriminate relative importance of this exciton-like correlation from that of repulsive correlation between carriers with the same charge. (orig.)

  15. Dynamics of Three-Body Correlations in Quenched Unitary Bose Gases

    Colussi, V. E.; Corson, J. P.; D'Incao, J. P.

    2018-03-01

    We investigate dynamical three-body correlations in the Bose gas during the earliest stages of evolution after a quench to the unitary regime. The development of few-body correlations is theoretically observed by determining the two- and three-body contacts. We find that the growth of three-body correlations is gradual compared to two-body correlations. The three-body contact oscillates coherently, and we identify this as a signature of Efimov trimers. We show that the growth of three-body correlations depends nontrivially on parameters derived from both the density and Efimov physics. These results demonstrate the violation of scaling invariance of unitary bosonic systems via the appearance of log-periodic modulation of three-body correlations.

  16. Molecular Studies of Complex Soil Organic Matter Interactions with Metal Ions and Mineral Surfaces using Classical Molecular Dynamics and Quantum Chemistry Methods

    Andersen, A.; Govind, N.; Laskin, A.

    2017-12-01

    Mineral surfaces have been implicated as potential protectors of soil organic matter (SOM) against decomposition and ultimate mineralization to small molecules which can provide nutrients for plants and soil microbes and can also contribute to the Earth's elemental cycles. SOM is a complex mixture of organic molecules of biological origin at varying degrees of decomposition and can, itself, self-assemble in such a way as to expose some biomolecule types to biotic and abiotic attack while protecting other biomolecule types. The organization of SOM and SOM with mineral surfaces and solvated metal ions is driven by an interplay of van der Waals and electrostatic interactions leading to partitioning of hydrophilic (e.g. sugars) and hydrophobic (e.g., lipids) SOM components that can be bridged with amphiphilic molecules (e.g., proteins). Classical molecular dynamics simulations can shed light on assemblies of organic molecules alone or complexation with mineral surfaces. The role of chemical reactions is also an important consideration in potential chemical changes of the organic species such as oxidation/reduction, degradation, chemisorption to mineral surfaces, and complexation with solvated metal ions to form organometallic systems. For the study of chemical reactivity, quantum chemistry methods can be employed and combined with structural insight provided by classical MD simulations. Moreover, quantum chemistry can also simulate spectroscopic signatures based on chemical structure and is a valuable tool in interpreting spectra from, notably, x-ray absorption spectroscopy (XAS). In this presentation, we will discuss our classical MD and quantum chemistry findings on a model SOM system interacting with mineral surfaces and solvated metal ions.

  17. A study of trapped ion dynamics by photon-correlation and pulse-probe techniques

    Rink, J.; Dholakia, K.; Zs, G.; Horvath, K.; Hernandez-Pozos, J. L.; Power, W.; Segal, D. M.; Thompson, R. C.; Walker, T.

    1995-01-01

    We demonstrate non-evasive methods for observing ion and ion cloud oscillation frequencies in a quadrupole ion trap. These trap resonances are measured for small clouds using a photon correlation technique. For large clouds the rotation frequency can be detected with the help of an additional pulsed probe laser. We show applications of the photon correlation method such as estimating the dynamic properties of a combined trap and detecting ion crystals

  18. Molecular Dynamics Simulations and Classical Multidimensional Scaling Unveil New Metastable States in the Conformational Landscape of CDK2.

    Pasquale Pisani

    Full Text Available Protein kinases are key regulatory nodes in cellular networks and their function has been shown to be intimately coupled with their structural flexibility. However, understanding the key structural mechanisms of large conformational transitions remains a difficult task. CDK2 is a crucial regulator of cell cycle. Its activity is finely tuned by Cyclin E/A and the catalytic segment phosphorylation, whereas its deregulation occurs in many types of cancer. ATP competitive inhibitors have failed to be approved for clinical use due to toxicity issues raised by a lack of selectivity. However, in the last few years type III allosteric inhibitors have emerged as an alternative strategy to selectively modulate CDK2 activity. In this study we have investigated the conformational variability of CDK2. A low dimensional conformational landscape of CDK2 was modeled using classical multidimensional scaling on a set of 255 crystal structures. Microsecond-scale plain and accelerated MD simulations were used to populate this landscape by using an out-of-sample extension of multidimensional scaling. CDK2 was simulated in the apo-form and in complex with the allosteric inhibitor 8-anilino-1-napthalenesulfonic acid (ANS. The apo-CDK2 landscape analysis showed a conformational equilibrium between an Src-like inactive conformation and an active-like form. These two states are separated by different metastable states that share hybrid structural features with both forms of the kinase. In contrast, the CDK2/ANS complex landscape is compatible with a conformational selection picture where the binding of ANS in proximity of the αC helix causes a population shift toward the inactive conformation. Interestingly, the new metastable states could enlarge the pool of candidate structures for the development of selective allosteric CDK2 inhibitors. The method here presented should not be limited to the CDK2 case but could be used to systematically unmask similar mechanisms

  19. Qubit-qubit entanglement dynamics control via external classical pumping and Kerr nonlinearity mediated by a single detuned cavity field powered by two-photon processes

    Ateto, M. S.

    2017-11-01

    The nonlinear time-dependent two-photon Hamiltonian of a couple of classically pumped independent qubits is analytically solved, and the corresponding time evolution unitary operator, in an exact form, is derived. Using the concurrence, entanglement dynamics between the qubits under the influence of a wide range of effective parameters are examined and, in detail, analyzed. Observations analysis is documented with aid of the field phase-space distribution Wigner function. A couple of initial qubit states is considered, namely similar excited states and a Bell-like pure state. It is demonstrated that an initial Bell-like pure state is as well typical initial qubits setting for robust, regular and a high degree of entanglement. Moreover, it is established that high-constant Kerr media represent an effective tool for generating periodical entanglement at fixed time cycles of maxima reach unity forever when qubits are initially in a Bell-like pure state. Further, it is showed that the medium strength of the classical pumping stimulates efficiently qubits entanglement, specially, when the interaction occurs off resonantly. However, the high-intensity pumping thermalizes the coherent distribution of photons, thus, the least photons number is used and, hence, the least minimum degree of qubits entanglement could be created. Furthermore, when the cavity field and external pumping are detuned, the external pumping acts like an auxiliary effective frequency for the cavity, as a result, the field Gaussian distribution acquires linear chirps, and consequently, more entanglement revivals appear in the same cycle during timescale.

  20. Slow dynamics in an azopolymer molecular layer studied by x-ray photon correlation spectroscopy

    Orsi, D.; Fluerasu, A.; Cristofolini, L.; Fontana, M.P.; Pontecorvo, E.; Caronna, C.; Zontone, F.; Madsen, A.

    2010-01-01

    We report the results of x-ray photon correlation spectroscopy (XPCS) experiments on multilayers of a photosensitive azo-polymer which can be softened by photoisomerization. Time correlation functions have been measured at different temperatures and momentum transfers (q) and under different illumination conditions (dark, UV or visible). The correlation functions are well described by the Kohlrausch-Williams-Watts (KWW) form with relaxation times that are proportional to q -1 . The characteristic relaxation times follow the same Vogel-Fulcher-Tammann law describing the bulk viscosity of this polymer. The out-of-equilibrium relaxation dynamics following a UV photoperturbation are accelerated, which is in agreement with a fluidification effect previously measured by rheology. The transient dynamics are characterized by two times correlation function, and dynamical heterogeneity is evidenced by calculating the variance χ of the degree of correlation as a function of ageing time. A clear peak in χ appears at a well defined time τ C which scales with q -1 and with the ageing time, in a similar fashion as previously reported in colloidal suspensions (O. Dauchot et al. Phys. Rev. Lett. 95 265701 (2005)). From an accurate analysis of the correlation functions we could demonstrate a temperature and light dependent cross-over from compressed KWW to simple exponential behavior.

  1. Reliability and Correlation of Static and Dynamic Foot Arch Measurement in a Healthy Pediatric Population.

    Scholz, Timo; Zech, Astrid; Wegscheider, Karl; Lezius, Susanne; Braumann, Klaus-Michael; Sehner, Susanne; Hollander, Karsten

    2017-09-01

    Measurement of the medial longitudinal foot arch in children is a controversial topic, as there are many different methods without a definite standard procedure. The purpose of this study was to 1) investigate intraday and interrater reliability regarding dynamic arch index and static arch height, 2) explore the correlation between both arch indices, and 3) examine the variation of the medial longitudinal arch at two different times of the day. Eighty-six children (mean ± SD age, 8.9 ± 1.9 years) participated in the study. Dynamic footprint data were captured with a pedobarographic platform. For static arch measurements, a specially constructed caliper was used to assess heel-to-toe length and dorsum height. A mixed model was established to determine reliability and variation. Reliability was found to be excellent for the static arch height index in sitting (intraday, 0.90; interrater, 0.80) and standing positions (0.88 and 0.85) and for the dynamic arch index (both 1.00). There was poor correlation between static and dynamic assessment of the medial longitudinal arch (standing dynamic arch index, r = -0.138; sitting dynamic arch index, r = -0.070). Static measurements were found to be significantly influenced by the time of day (P body mass index (P mind. For clinical purposes, static and dynamic arch data should be interpreted separately.

  2. Comparison of nanoparticle diffusion using fluorescence correlation spectroscopy and differential dynamic microscopy within concentrated polymer solutions

    Shokeen, Namita; Issa, Christopher; Mukhopadhyay, Ashis

    2017-12-01

    We studied the diffusion of nanoparticles (NPs) within aqueous entangled solutions of polyethylene oxide (PEO) by using two different optical techniques. Fluorescence correlation spectroscopy, a method widely used to investigate nanoparticle dynamics in polymer solution, was used to measure the long-time diffusion coefficient (D) of 25 nm radius particles within high molecular weight, Mw = 600 kg/mol PEO in water solutions. Differential dynamic microscopy (DDM) was used to determine the wave-vector dependent dynamics of NPs within the same polymer solutions. Our results showed good agreement between the two methods, including demonstration of normal diffusion and almost identical diffusion coefficients obtained by both techniques. The research extends the scope of DDM to study the dynamics and rheological properties of soft matter at a nanoscale. The measured diffusion coefficients followed a scaling theory, which can be explained by the coupling between polymer dynamics and NP motion.

  3. Unveiling the Interplay Between Diffusing CO2 and Ethanol Molecules in Champagne Wines by Classical Molecular Dynamics and (13)C NMR Spectroscopy.

    Bonhommeau, David A; Perret, Alexandre; Nuzillard, Jean-Marc; Cilindre, Clara; Cours, Thibaud; Alijah, Alexander; Liger-Belair, Gérard

    2014-12-18

    The diffusion coefficients of carbon dioxide (CO2) and ethanol (EtOH) in carbonated hydroalcoholic solutions and Champagne wines are evaluated as a function of temperature by classical molecular dynamics (MD) simulations and (13)C NMR spectroscopy measurements. The excellent agreement between theoretical and experimental diffusion coefficients suggest that ethanol is the main molecule, apart from water, responsible for the value of the CO2 diffusion coefficients in typical Champagne wines, a result that could likely be extended to most sparkling wines with alike ethanol concentrations. CO2 and EtOH hydrodynamical radii deduced from viscometry measurements by applying the Stokes-Einstein relationship are found to be mostly constant and in close agreement with MD predictions. The reliability of our approach should be of interest to physical chemists aiming to model transport phenomena in supersaturated aqueous solutions or water/alcohol mixtures.

  4. Exact time-dependent exchange-correlation potentials for strong-field electron dynamics

    Lein, Manfred; Kuemmel, Stephan

    2005-01-01

    By solving the time-dependent Schroedinger equation and inverting the time-dependent Kohn-Sham scheme we obtain the exact time-dependent exchange-correlation potential of density-functional theory for the strong-field dynamics of a correlated system. We demonstrate that essential features of the exact exchange-correlation potential can be related to derivative discontinuities in stationary density-functional theory. Incorporating the discontinuity in a time-dependent density-functional calculation greatly improves the description of the ionization process

  5. Spatial Correlation of PAN UWB-MIMO Channel Including User Dynamics

    Wang, Yu; Kovacs, Istvan Zsolt; Pedersen, Gert Frølund

    . It is found the channel shows spatial correlated wideband power, and spatial uncorrelated complex channel coefficients at different frequencies and delays with respect to a correlation coefficient threshold of 0.7. The Kronecker model is proved not suitable for the investigated scenarios. The MIMO UWB channel......In this paper we present and analyze spatial correlation properties of indoor 4x2 MIMO UWB channels in personal area network (PAN) scenarios. The presented results are based on measurement of radio links between an access point like device and a hand held or belt mounted device with dynamic user...

  6. Classical tachyons

    Recami, E.

    1984-01-01

    A review of tachyons, with particular attention to their classical theory, is presented. The extension of Special Relativity to tachyons in two dimensional is first presented, an elegant model-theory which allows a better understanding also of ordinary physics. Then, the results are extended to the four-dimensional case (particular on tachyon mechanics) that can be derived without assuming the existence of Super-luminal reference-frames. Localizability and the unexpected apparent shape of tachyonic objects are discussed, and it is shown (on the basis of tachyon kinematics) how to solve the common causal paradoxes. In connection with General Relativity, particularly the problem of the apparent superluminal expansions in astrophysics is reviewed. The problem (still open) of the extension of relativitic theories to tachyons in four dimensions is tackled, and the electromagnetic theory of tachyons, a topic that can be relevant also for the experimental side, is reviewed. (Author) [pt

  7. Dynamics of a trapped two-level and three-level atom interacting with classical electromagnetic field

    Ray, Aditi

    2004-01-01

    The dynamics of a two-level atom driven by a single laser beam and three-level atom (Lambda configuration) irradiated by two laser beams are studied taking into account of the quantized center-of-mass motion of the atom. It is shown that the trapped atom system under appropriate resonance condition exhibits the large time-scale revivals when the index of the vibrational sideband responsible for the atomic electronic transition is greater than unity. The revival times are shown to be dependent on the initial number of vibrational excitations and the magnitude of the Lamb-Dicke parameter. The sub-Poissonian statistics in vibrational quantum number is observed at certain time intervals. The minimum time of interaction for which the squeezed states of motional quadrature are generated is found to be decreasing with the increase in the Lamb-Dicke parameter

  8. Quantum breathers in small networks: dynamics, tunneling, correlations, and application to Josephson cells

    Pinto Rengifo, Ricardo Alberto

    2008-02-15

    We address the excitation of quantum breathers in small nonlinear networks of two and three degrees of freedom, in order to study their properties. The invariance under permutation of two sites of these networks substitutes the translation invariance that is present in nonlinear lattices, where (classical) discrete breathers are time periodic space localized solutions of the underlying classical equations of motion. We do a systematic analysis of the spectrum and eigenstates of such small systems, characterizing quantum breather states by their tunneling rate (energy splitting), site correlations, fluctuations of the number of quanta, and entanglement. We observe how these properties are reflected in the time evolution of initially localized excitations. Quantum breathers manifest as pairs of nearly degenerate eigenstates that show strong site correlation of quanta, and are characterized by a strong excitation of quanta on one site of the network which perform slow coherent tunneling motion from one site to another. They enhance the fluctuations of quanta, and are the least entangled states among the group of eigenstates in the same range of the energy spectrum. We use our analysis methods to consider the excitation of quantum breathers in a cell of two coupled Josephson junctions, and study their properties as compared with those in the previous cases. We describe how quantum breathers could be experimentally observed by employing the already developed techniques for quantum information processing with Josephson junctions. (orig.)

  9. Quantum breathers in small networks: dynamics, tunneling, correlations, and application to Josephson cells

    Pinto Rengifo, Ricardo Alberto

    2008-02-01

    We address the excitation of quantum breathers in small nonlinear networks of two and three degrees of freedom, in order to study their properties. The invariance under permutation of two sites of these networks substitutes the translation invariance that is present in nonlinear lattices, where (classical) discrete breathers are time periodic space localized solutions of the underlying classical equations of motion. We do a systematic analysis of the spectrum and eigenstates of such small systems, characterizing quantum breather states by their tunneling rate (energy splitting), site correlations, fluctuations of the number of quanta, and entanglement. We observe how these properties are reflected in the time evolution of initially localized excitations. Quantum breathers manifest as pairs of nearly degenerate eigenstates that show strong site correlation of quanta, and are characterized by a strong excitation of quanta on one site of the network which perform slow coherent tunneling motion from one site to another. They enhance the fluctuations of quanta, and are the least entangled states among the group of eigenstates in the same range of the energy spectrum. We use our analysis methods to consider the excitation of quantum breathers in a cell of two coupled Josephson junctions, and study their properties as compared with those in the previous cases. We describe how quantum breathers could be experimentally observed by employing the already developed techniques for quantum information processing with Josephson junctions. (orig.)

  10. Loss of B cell identity correlates with loss of B cell-specific transcription factors in Hodgkin/Reed-Sternberg cells of classical Hodgkin lymphoma

    Hertel, Christina B; Zhou, Xiao-ge; Hamilton-Dutoit, Stephen J

    2002-01-01

    In classical Hodgkin lymphoma the malignant Hodgkin/Reed-Sternberg (HRS) cells characteristically constitute only a small minority of the tumour load. Their origin has been debated for decades, but on the basis of rearrangement and somatic hypermutations of their immunoglubulin (Ig) genes, HRS ce...

  11. The Dynamic Cross-Correlations between Mass Media News, New Media News, and Stock Returns

    Zuochao Zhang

    2018-01-01

    Full Text Available We investigate the dynamic cross-correlations between mass media news, new media news, and stock returns for the SSE 50 Index in Chinese stock market by employing the MF-DCCA method. The empirical results show that (1 there exist power-law cross-correlations between two types of news as well as between news and its corresponding SSE 50 Index return; (2 the cross-correlations between mass media news and SSE 50 Index returns show larger multifractality and more complicated structures; (3 mass media news and new media news have both complementary and competitive relationships; (4 with the rolling window analysis, we further find that there is a general increasing trend for the cross-correlations between the two types of news as well as the cross-correlations between news and returns and this trend becomes more persistent over time.

  12. Effect of annealing on structural changes and oxygen diffusion in amorphous HfO2 using classical molecular dynamics

    Shen, Wenqing; Kumari, Niru; Gibson, Gary; Jeon, Yoocharn; Henze, Dick; Silverthorn, Sarah; Bash, Cullen; Kumar, Satish

    2018-02-01

    Non-volatile memory is a promising alternative to present memory technologies. Oxygen vacancy diffusion has been widely accepted as one of the reasons for the resistive switching mechanism of transition-metal-oxide based resistive random access memory. In this study, molecular dynamics simulation is applied to investigate the diffusion coefficient and activation energy of oxygen in amorphous hafnia. Two sets of empirical potential, Charge-Optimized Many-Body (COMB) and Morse-BKS (MBKS), were considered to investigate the structural and diffusion properties at different temperatures. COMB predicts the activation energy of 0.53 eV for the temperature range of 1000-2000 K, while MBKS predicts 2.2 eV at high temperature (1600-2000 K) and 0.36 eV at low temperature (1000-1600 K). Structural changes and appearance of nano-crystalline phases with increasing temperature might affect the activation energy of oxygen diffusion predicted by MBKS, which is evident from the change in coordination number distribution and radial distribution function. None of the potentials make predictions that are fully consistent with density functional theory simulations of both the structure and diffusion properties of HfO2. This suggests the necessity of developing a better multi-body potential that considers charge exchange.

  13. Modeling of amorphous SiCxO6/5 by classical molecular dynamics and first principles calculations

    Liao, Ningbo; Zhang, Miao; Zhou, Hongming; Xue, Wei

    2017-02-01

    Polymer-derived silicon oxycarbide (SiCO) presents excellent performance for high temperature and lithium-ion battery applications. Current experiments have provided some information on nano-structure of SiCO, while it is very challenging for experiments to take further insight into the molecular structure and its relationship with properties of materials. In this work, molecular dynamics (MD) based on empirical potential and first principle calculation were combined to investigate amorphous SiCxO6/5 ceramics. The amorphous structures of SiCO containing silicon-centered mix bond tetrahedrons and free carbon were successfully reproduced. The calculated radial distribution, angular distribution and Young’s modulus were validated by current experimental data, and more details on molecular structure were discussed. The change in the slope of Young’s modulus is related to the glass transition temperature of the material. The proposed modeling approach can be used to predict the properties of SiCO with different compositions.

  14. Interaction of Classical Platinum Agents with the Monomeric and Dimeric Atox1 Proteins: A Molecular Dynamics Simulation Study

    Xiaolei Wang

    2013-12-01

    Full Text Available We carried out molecular dynamics simulations and free energy calculations for a series of binary and ternary models of the cisplatin, transplatin and oxaliplatin agents binding to a monomeric Atox1 protein and a dimeric Atox1 protein to investigate their interaction mechanisms. All three platinum agents could respectively combine with the monomeric Atox1 protein and the dimeric Atox1 protein to form a stable binary and ternary complex due to the covalent interaction of the platinum center with the Atox1 protein. The results suggested that the extra interaction from the oxaliplatin ligand–Atox1 protein interface increases its affinity only for the OxaliPt + Atox1 model. The binding of the oxaliplatin agent to the Atox1 protein might cause larger deformation of the protein than those of the cisplatin and transplatin agents due to the larger size of the oxaliplatin ligand. However, the extra interactions to facilitate the stabilities of the ternary CisPt + 2Atox1 and OxaliPt + 2Atox1 models come from the α1 helices and α2-β4 loops of the Atox1 protein–Atox1 protein interface due to the cis conformation of the platinum agents. The combinations of two Atox1 proteins in an asymmetric way in the three ternary models were analyzed. These investigations might provide detailed information for understanding the interaction mechanism of the platinum agents binding to the Atox1 protein in the cytoplasm.

  15. Single-level dynamic spiral CT of hepatocellular carcinoma: correlation between imaging features and tumor angiogenesis

    Chen Weixia; Min Pengqiu; Song Bin; Xiao Bangliang; Liu Yan; Wang Wendong; Chen Xian; Xu Jianying

    2001-01-01

    Objective: To investigate the correlation of the enhancement imaging features of hepatocellular carcinoma (HCC) and relevant parameters revealed by single-level dynamic spiral CT scanning with tumor microvessel counting (MVC). Methods: The study included 26 histopathologically proven HCC patients. Target-slice dynamic scanning and portal venous phase scanning were performed for all patients. The time-density curves were generated with measurement of relevant parameters including: peak value (PV) and contrast enhancement ratio (CER), and the gross enhancement morphology analyzed. Histopathological slides were carefully prepared for the standard F8RA and VEGF immunohistochemical staining and tumor microvessel counting and calculation of VEGF expression percentage of tumor cells. The enhancement imaging features of HCC lesions were correlatively studied with tumor MVC and VEGF expression. Results: Peak value of HCC lesions were 7.9 to 75.2 HU, CER were 3.8% to 36.0%. MVC were 6 to 91, and the VEGF expression percentage were 32.1% to 78.3%. The PV and CER were significantly correlated with tumor tissue MVC (r = 0.508 and 0.423, P < 0.01 and 0.05 respectively). There were no correlations between PV and CER and VEGF expression percentage. Both the patterns of time-density curve and the gross enhancement morphology of HCC lesions were also correlated with tumor MVC, and reflected the distribution characteristics of tumor microvessels within HCC lesions. A close association was found between the likelihood of intrahepatic metastasis of HCC lesions with densely enhanced pseudo capsules and the presence of rich tumor microvessels within these pseudo capsules. Conclusion: The parameters and the enhancement imaging features of HCC lesions on target-slice dynamic scanning are correlated with tumor MVC, and can reflect the distribution characteristics of tumor microvessels within HCC lesions. Dynamic spiral CT scanning is a valuable means to assess the angiogenic activity and

  16. Dynamic enhanced MRI of the subacromial bursa: correlation with arthroscopic and histological findings

    Matsuzaki, S.; Yoneda, M.; Kobayashi, Y.; Fukushima, S.; Wakitani, S.

    2003-01-01

    Objective: To assess dynamic MRI with Gd-DTPA enhancement for evaluating inflammatory changes in the subacromial bursa. Design and patients: We detected the signal intensity changes in dynamic MRI of the subacromial bursa, and confirmed these macroscopically by arthroscopy and histologically. The signal intensity was measured using built-in software, and the enhancement ratio (E ratio) was calculated from dynamic MR images. In addition, as a parameter of the rate of the increase in the signal intensity from 0 to 80 s, the mean increase per second in the E ratio was obtained as the coefficient of enhancement (CE). The correlation was studied of the E ratio and CE with the arthroscopic findings (redness, villous formation, thickening and adhesion), and of the E ratio and CE with the histological findings (capillary proliferation, papillary hyperplasia, fibrosis and inflammatory cell infiltration) of the subacromial bursa. Of patients with shoulder pain, this study included those with rotator cuff injury; patients with rheumatoid arthritis or pitching shoulder disorders were excluded. There were 27 patients (15 men, 12 women) ranging in age from 25 to 73 years (mean 49.1 years). Dynamic MRI of the shoulder was also performed on the healthy side of 10 patients and in five normal young volunteers. Results and conclusions: Changes in signal intensity on dynamic MRI were measured in the subacromial bursa. The E ratio (80 s) and CE (0-80 s) were significantly correlated with redness and villous formation as arthroscopic findings, positively correlated with capillary proliferation and papillary hyperplasia as histological findings (p < 0.05), and negatively correlated with fibrosis as a histological finding (p < 0.05) in the subacromial bursa. The patterns of dynamic curves were well correlated with the bursoscopic and histological findings of the synovium of the subacromial bursa. Dynamic MRI appears to correlate with inflammatory activity of synovium of the subacromial

  17. Asymmetric correlations in the ozone concentration dynamics of the Mexico City Metropolitan Area

    Meraz, M.; Alvarez-Ramirez, J.; Echeverria, J. C.

    2017-04-01

    Mexico City is a megalopolis with severe pollution problems caused by vehicles and industrial activity. This condition imposes important risks to human health and economic activity. Based on hourly-sampled data during the last decade, in a recent work (Meraz et al., 2015) we showed that the pollutant dynamics in Mexico City exhibits long-term and scale-dependent persistence effects resulting from the combination of pollutants generation by vehicles and removal by advection mechanisms. In this work, we analyzed the dynamics of ozone, a key component reflecting the degree of atmospheric contamination, to determine if its long-term correlations are asymmetric in relation to the actual concentration trend (increasing or decreasing). The analysis is conducted with detrended fluctuation analysis. The results showed that the average ozone dynamics is uncorrelated when the concentration is increasing. In contrast, the ozone dynamics shows long-term anti-persistence effects when the concentration is decreasing.

  18. 2D-HB-Network at the air-water interface: A structural and dynamical characterization by means of ab initio and classical molecular dynamics simulations

    Pezzotti, Simone; Serva, Alessandra; Gaigeot, Marie-Pierre

    2018-05-01

    Following our previous work where the existence of a special 2-Dimensional H-Bond (2D-HB)-Network was revealed at the air-water interface [S. Pezzotti et al., J. Phys. Chem. Lett. 8, 3133 (2017)], we provide here a full structural and dynamical characterization of this specific arrangement by means of both Density Functional Theory based and Force Field based molecular dynamics simulations. We show in particular that water at the interface with air reconstructs to maximize H-Bonds formed between interfacial molecules, which leads to the formation of an extended and non-interrupted 2-Dimensional H-Bond structure involving on average ˜90% of water molecules at the interface. We also show that the existence of such an extended structure, composed of H-Bonds all oriented parallel to the surface, constrains the reorientional dynamics of water that is hence slower at the interface than in the bulk. The structure and dynamics of the 2D-HB-Network provide new elements to possibly rationalize several specific properties of the air-water interface, such as water surface tension, anisotropic reorientation of interfacial water under an external field, and proton hopping.

  19. Quantum and classical behavior in interacting bosonic systems

    Hertzberg, Mark P. [Institute of Cosmology & Department of Physics and Astronomy, Tufts University,Medford, MA 02155 (United States)

    2016-11-21

    It is understood that in free bosonic theories, the classical field theory accurately describes the full quantum theory when the occupancy numbers of systems are very large. However, the situation is less understood in interacting theories, especially on time scales longer than the dynamical relaxation time. Recently there have been claims that the quantum theory deviates spectacularly from the classical theory on this time scale, even if the occupancy numbers are extremely large. Furthermore, it is claimed that the quantum theory quickly thermalizes while the classical theory does not. The evidence for these claims comes from noticing a spectacular difference in the time evolution of expectation values of quantum operators compared to the classical micro-state evolution. If true, this would have dramatic consequences for many important phenomena, including laboratory studies of interacting BECs, dark matter axions, preheating after inflation, etc. In this work we critically examine these claims. We show that in fact the classical theory can describe the quantum behavior in the high occupancy regime, even when interactions are large. The connection is that the expectation values of quantum operators in a single quantum micro-state are approximated by a corresponding classical ensemble average over many classical micro-states. Furthermore, by the ergodic theorem, a classical ensemble average of local fields with statistical translation invariance is the spatial average of a single micro-state. So the correlation functions of the quantum and classical field theories of a single micro-state approximately agree at high occupancy, even in interacting systems. Furthermore, both quantum and classical field theories can thermalize, when appropriate coarse graining is introduced, with the classical case requiring a cutoff on low occupancy UV modes. We discuss applications of our results.

  20. Correlative study of dynamic MRI and tumor angiogenesis in gastric carcinoma

    Tang Qunfeng; Shen Junkang; Feng Yizhong; Qian Minghui; Chai Yuhai

    2004-01-01

    Objective: To investigate the correlation between the dynamic MRI enhancement characteristics and tumor angiogenesis in gastric carcinoma. Methods: Histopathological slides of 30 patients underwent CD34 and vascular endothelial growth factor (VEGF) immunohistochemical staining. Microvessel density (MVD) and VEGF protein expression were analyzed with their relationship to pathological features. The dynamic MRI characteristics, including the maximum contrast enhancement ratio (CERmax), were correlatively studied with MVD and VEGF expression. Results: In 30 cases, MVD was 13.00 to 68.25 per vision field with an average of 42.95 ±14.79. The low expression rate of VEGF was 30% (9/30), while the high expression rate of VEGF was 70% (21/30). MVD and VEGF expression correlated with lymph node metastasis (P>0.05), but their relationships to the degree of differentiation and depth of invasion were not significant (P>0.05). MVD was related to TNM-staging of gastric carcinoma (P>0.05). The expression of VEGF between the stage I and IV had significant differences (P>0.05). MVD was higher in VEGF-high expression than in VEGF-low expression [(47.30 ± 14.16) per vision versus (32.81 ± 11.25) per vision]. CERmax was significantly correlated with MVD (r=0.556, P=0.0014). The distribution features and shape of microvessels within gastric carcinoma were related to the enhancement characteristics such as irregular enhancement and delaminated enhancement. The correlation between CERmax and expression of VEGF was not significant (t=-0.847, P=0.404). Conclusion: The manifestations on dynamic MR images can reflect the distribution features and shape of microvessels within gastric carcinoma. Dynamic MR imaging may prove to be a valuable means in estimating the MVD of gastric carcinoma noninvasively, and further predicting the biological behavior of gastric carcinoma and judging the prognosis. (authors)

  1. Relaxation dynamics in the presence of pulse multiplicative noise sources with different correlation properties

    Kargovsky, A. V.; Chichigina, O. A.; Anashkina, E. I.; Valenti, D.; Spagnolo, B.

    2015-10-01

    The relaxation dynamics of a system described by a Langevin equation with pulse multiplicative noise sources with different correlation properties is considered. The solution of the corresponding Fokker-Planck equation is derived for Gaussian white noise. Moreover, two pulse processes with regulated periodicity are considered as a noise source: the dead-time-distorted Poisson process and the process with fixed time intervals, which is characterized by an infinite correlation time. We find that the steady state of the system is dependent on the correlation properties of the pulse noise. An increase of the noise correlation causes the decrease of the mean value of the solution at the steady state. The analytical results are in good agreement with the numerical ones.

  2. Collective spin correlations and entangled state dynamics in coupled quantum dots

    Maslova, N. S.; Arseyev, P. I.; Mantsevich, V. N.

    2018-02-01

    Here we demonstrate that the dynamics of few-electron states in a correlated quantum-dot system coupled to an electronic reservoir is governed by the symmetry properties of the total system leading to the collective behavior of all the electrons. Time evolution of two-electron states in a correlated double quantum dot after coupling to the reservoir has been analyzed by means of kinetic equations for pseudoparticle occupation numbers with constraint on possible physical states. It was revealed that the absolute value of the spin correlation function and the degree of entanglement for two-electron states could considerably increase after coupling to the reservoir. The obtained results demonstrate the possibility of a controllable tuning of both the spin correlation function and the concurrence value in a coupled quantum-dot system by changing of the gate voltage applied to the barrier separating the dots.

  3. Routes, dynamics, and correlates of cochlear inflammation in terminal and recovering experimental meningitis

    Cayé-Thomasen, Per; Worsøe, Lise; Brandt, Christian Thomas

    2009-01-01

    OBJECTIVES/HYPOTHESIS: To examine the routes, dynamics and correlates of cochlear inflammation in meningitis to provide information on the pathogenesis of the associated hearing loss and indications for rational pharmacotherapeutical intervention. STUDY DESIGN: A well-established rat model...... with inflammatory cells via cochlear aqueduct, whereas the endolymphatic space was infiltrated from the spiral ligament. Rosenthal's canal was infiltrated through osseous spiral lamina canaliculi. In the untreated group, the degree of inflammation correlated with time of death, whereas antibiotic treatment reversed...... this development. Perilymphatic inflammation correlated significantly with the CSF leukocyte count, whereas endolymphatic inflammation correlated with spiral ligament inflammation. CONCLUSIONS: Meningogenic inflammation of the rat cochlea occurs via the cochlear aqueduct and the spiral ligament capillary bed...

  4. New features of entanglement dynamics with initial system–bath correlations

    Li, Lin [School of Physics, Beijing Institute of Technology, Beijing 100081 (China); Zou, Jian, E-mail: zoujian@bit.edu.cn [School of Physics, Beijing Institute of Technology, Beijing 100081 (China); He, Zhi; Li, Jun-Gang; Shao, Bin [School of Physics, Beijing Institute of Technology, Beijing 100081 (China); Wu, Lian-Ao [Department of Theoretical Physics and History of Science, The Basque Country University (EHU/UPV), PO Box 644, 48080 Bilbao (Spain)

    2012-02-06

    We investigate the influence of initial correlations between two qubits and a family of baths on the entanglement dynamics of these two qubits. We show that initial system–bath correlations can effectively avoid the occurrence of entanglement sudden death, and for the initial states with quantum correlations the entanglement between two qubits can be larger than its initial value. Significantly, we find that there exist initial states which we called entanglement preserving states, such that, although the state of the qubit subsystem evolves the entanglement of two qubits does not evolves at all. -- Highlights: ► We obtain analytically solutions of two qubits interacting with a family of baths. ► Having initial quantum correlation with the bath, the system can gain entanglement. ► For some initial states though the system evolves, the entanglement remain the same.

  5. Quasi-Classical Trajectory Dynamics Study of the Cl(2P) + C2H6 → HCl(v,j) + C2H5 Reaction. Comparison with Experiment.

    Espinosa-Garcia, Joaquin; Martinez-Nuñez, Emilio; Rangel, Cipriano

    2018-03-15

    To understand and simulate the dynamics behavior of the title reaction, QCT calculations were performed on a recently developed global analytical potential energy surface, PES-2017. These calculations combine the classical description of the dynamics with pseudoquantization in the reactants and products to perform a theoretical/experimental comparison on the same footing. Thus, in the products a series of constraints are included to analyze the HCl(v = 0,j) product, which is experimentally detected. At collision energies of 5.5 and 6.7 kcal mol -1 the largest fraction of available energy is deposited as translation, 67%, while the ethyl radical shows significant internal energy, 27%, and so it does not act as a spectator of the reaction, thus reproducing recent experimental evidence. The HCl(v=0, j) rotational distribution is cold, peaking at j = 2, only one unit hotter than experiment, which represents an error of 0.12 kcal mol -1 . At a collision energy of 5.5 kcal mol -1 product translational distribution is slightly hotter than experiment, but at 6.7 kcal mol -1 agreement with recent experiments is practically quantitative, suggesting that the first experiments should be revised. In addition, we observe that the HCl(v=0, j) scattering distribution shifts from isotropic at low values of j to backward at high values of j, which is in agreement with experimental data. Finally, no evidence was found for the "chattering" mechanism suggested to explain the low translational energy of the HCl product in the backward scattering region. In sum, agreement with experiments of a series of sensible dynamic properties permits us to be optimistic on the quality and accuracy of the theoretical tools used in the present work, QCT and PES-2017.

  6. Classical chromodynamics

    Carson, L.J.

    1980-01-01

    Quantum chromodynamics (QCD) is currently our only candidate for a theory of strong-interaction dynamics. But the evidence for it is very scanty. Indeed, QCD has only been experimentally verified in its predictions of scaling violation in deep inelastic neutrino scattering. Yet, research continues on QCD because it is based on a beautiful idea, namely the incorporation of observed particle symmetries via local gauge invariance. Nevertheless QCD, a quantum field theory in 3 + 1 dimensions is still without solution. The sheer difficulty in solving the full quantum problem has led some to various approximations, in the hopes of shedding light on the structure of the theory. (orig./FKS)

  7. Gating based on internal/external signals with dynamic correlation updates

    Wu Huanmei; Zhao Qingya; Berbeco, Ross I; Nishioka, Seiko; Shirato, Hiroki; Jiang, Steve B

    2008-01-01

    Precise localization of mobile tumor positions in real time is critical to the success of gated radiotherapy. Tumor positions are usually derived from either internal or external surrogates. Fluoroscopic gating based on internal surrogates, such as implanted fiducial markers, is accurate however requiring a large amount of imaging dose. Gating based on external surrogates, such as patient abdominal surface motion, is non-invasive however less accurate due to the uncertainty in the correlation between tumor location and external surrogates. To address these complications, we propose to investigate an approach based on hybrid gating with dynamic internal/external correlation updates. In this approach, the external signal is acquired at high frequency (such as 30 Hz) while the internal signal is sparsely acquired (such as 0.5 Hz or less). The internal signal is used to validate and update the internal/external correlation during treatment. Tumor positions are derived from the external signal based on the newly updated correlation. Two dynamic correlation updating algorithms are introduced. One is based on the motion amplitude and the other is based on the motion phase. Nine patients with synchronized internal/external motion signals are simulated retrospectively to evaluate the effectiveness of hybrid gating. The influences of different clinical conditions on hybrid gating, such as the size of gating windows, the optimal timing for internal signal acquisition and the acquisition frequency are investigated. The results demonstrate that dynamically updating the internal/external correlation in or around the gating window will reduce false positive with relatively diminished treatment efficiency. This improvement will benefit patients with mobile tumors, especially greater for early stage lung cancers, for which the tumors are less attached or freely floating in the lung.

  8. Gating based on internal/external signals with dynamic correlation updates

    Wu Huanmei [Purdue School of Engineering and Technology, Indiana University School of Informatics, IUPUI, Indianapolis, IN (United States); Zhao Qingya [School of Health Sciences, Purdue University, West Lafayette, IN (United States); Berbeco, Ross I [Department of Radiation Oncology, Dana-Farber/Brigham and Womens Cancer Center and Harvard Medical School, Boston, MA (United States); Nishioka, Seiko [NTT East-Japan Sapporo Hospital, Sapporo (Japan); Shirato, Hiroki [Hokkaido University Graduate School of Medicine, Sapporo (Japan); Jiang, Steve B [Department of Radiation Oncology, School of Medicine, University of California, San Diego, CA (United States)], E-mail: hw9@iupui.edu, E-mail: sbjiang@ucsd.edu

    2008-12-21

    Precise localization of mobile tumor positions in real time is critical to the success of gated radiotherapy. Tumor positions are usually derived from either internal or external surrogates. Fluoroscopic gating based on internal surrogates, such as implanted fiducial markers, is accurate however requiring a large amount of imaging dose. Gating based on external surrogates, such as patient abdominal surface motion, is non-invasive however less accurate due to the uncertainty in the correlation between tumor location and external surrogates. To address these complications, we propose to investigate an approach based on hybrid gating with dynamic internal/external correlation updates. In this approach, the external signal is acquired at high frequency (such as 30 Hz) while the internal signal is sparsely acquired (such as 0.5 Hz or less). The internal signal is used to validate and update the internal/external correlation during treatment. Tumor positions are derived from the external signal based on the newly updated correlation. Two dynamic correlation updating algorithms are introduced. One is based on the motion amplitude and the other is based on the motion phase. Nine patients with synchronized internal/external motion signals are simulated retrospectively to evaluate the effectiveness of hybrid gating. The influences of different clinical conditions on hybrid gating, such as the size of gating windows, the optimal timing for internal signal acquisition and the acquisition frequency are investigated. The results demonstrate that dynamically updating the internal/external correlation in or around the gating window will reduce false positive with relatively diminished treatment efficiency. This improvement will benefit patients with mobile tumors, especially greater for early stage lung cancers, for which the tumors are less attached or freely floating in the lung.

  9. Fibroadenomas of the breast: histopathological/dynamic contrast-enhanced MR correlation

    Gilles, R. [Dept. of Radiology, Inst. Gustave Roussy, 94 - Villejuif (France)]|[CIERM, Hopital Bicetre, 94 - Le Kremin-Bicetre (France); Garnier, C. [Dept. of Radiology, Inst. Gustave Roussy, 94 - Villejuif (France)]|[CIERM, Hopital Bicetre, 94 - Le Kremin-Bicetre (France); Meingan, P. [Dept. of Radiology, Inst. Gustave Roussy, 94 - Villejuif (France)]|[CIERM, Hopital Bicetre, 94 - Le Kremin-Bicetre (France); Zemoura, L. [Dept. of Histopathology C, Inst. Gustave Roussy, 94 - Villejuif (France); Lucidarme, O. [Dept. of Radiology, Hopital Salpetriere, 75 - Paris (France); Guinebretiere, J.M. [Dept. of Histopathology C, Inst. Gustave Roussy, 94 - Villejuif (France); Tardivon, A.A. [Dept. of Radiology, Inst. Gustave Roussy, 94 - Villejuif (France)]|[CIERM, Hopital Bicetre, 94 - Le Kremin-Bicetre (France); Arriagada, R. [Breast Cancer Study Group, Inst. Gustave Roussy, 94 - Villejuif, (France)

    1995-12-31

    A total of 22 women with fibroadenomas had preoperative dynamic MR study (T1-weighted images every 47 s after injection of Gd-DOTA). Their age, hormonal status, breast MR studies and histopathological slides were retrospectively reviewed. Eleven pre- (n = 2) or post-menopausal (n = 9) women showed no early contrast enhancement. The absence of early contrast enhancement correlated with hyalin stromal component. Eleven pre- (n = 7) or post-menopausal (n = 4) women showed focal (n = 9) or diffuse (n = 2) early contrast enhancement. Early focal contrast enhancement correlated with myxoid (n = 9), mixed hyalin/myxoid (n = 1) or hyalin (n = 1) fibroadenomas. Early diffuse contrast enhancement of the breast correlated with myxoid (n = 1) or hyalin (n = 1) stromal component associated with proliferative fibrocystic disease of the breast parenchyma. The presence of contrast enhancement correlated with myxoid fibroadenomas, whereas absence of contrast enhancement correlated with hyalin fibroadenomas. As hyalin fibroadenomas occurs in post-menopausal women, the diagnostic accuracy of dynamic MRI may be improved in this age group. (orig.)

  10. Fibroadenomas of the breast: histopathological/dynamic contrast-enhanced MR correlation

    Gilles, R.; Garnier, C.; Meingan, P.; Zemoura, L.; Lucidarme, O.; Guinebretiere, J.M.; Tardivon, A.A.; Arriagada, R.

    1995-01-01

    A total of 22 women with fibroadenomas had preoperative dynamic MR study (T1-weighted images every 47 s after injection of Gd-DOTA). Their age, hormonal status, breast MR studies and histopathological slides were retrospectively reviewed. Eleven pre- (n = 2) or post-menopausal (n = 9) women showed no early contrast enhancement. The absence of early contrast enhancement correlated with hyalin stromal component. Eleven pre- (n = 7) or post-menopausal (n = 4) women showed focal (n = 9) or diffuse (n = 2) early contrast enhancement. Early focal contrast enhancement correlated with myxoid (n = 9), mixed hyalin/myxoid (n 1) or hyalin (n = 1) fibroadenomas. Early diffuse contrast enhancement of the breast correlated with myxoid (n = 1) or hyalin (n = 1) stromal component associated with proliferative fibrocystic disease of the breast parenchyma. The presence of contrast enhancement correlated with myxoid fibroadenomas, whereas absence of contrast enhancement correlated with hyalin fibroadenomas. As hyalin fibroadenomas occurs in post-menopausal women, the diagnostic accuracy of dynamic MRI may be improved in this age group. (orig.)

  11. Dynamic Correlation between Stock Market Returns and Crude Oil Prices: Evidence from a Developing Economy

    Emenike O. Kalu

    2015-10-01

    Full Text Available Normal 0 false false false EN-US X-NONE X-NONE Modeling the correlation of assets returns volatilities across different markets or segments of a market has practical value for portfolio selection and diversification, market regulation, and risk management. This paper therefore evaluates the nature of time-varying correlation between volatilities of stock market and crude oil returns in Nigeria using Dynamic Conditional Correlation-Generalised Autoregressive Conditional Heteroscedasticity (DCC-GARCH model. Results from DCC-GARCH (1,1 model show evidence of volatility clustering and persistence in Nigeria stock market and crude oil returns. The results also show that there is no dynamic conditional correlation in ARCH effects between stock market returns and crude oil prices in Nigeria. The results further show that there is strong evidence of time-varying volatility correlation between stock market and crude oil returns volatility. The findings will help shape policy-making in risk management and market regulation in Nigeria.

  12. Maxwell–Stefan diffusion and dynamical correlation in molten LiF-KF: A molecular dynamics study

    Jain, Richa Naja, E-mail: ltprichanaja@gmail.com; Chakraborty, Brahmananda; Ramaniah, Lavanya M. [High Pressure & Synchrotron Radiation Physics Division, Bhabha Atomic Research Centre, Trombay, Mumbai-85 (India)

    2016-05-23

    In this work our main objective is to compute Dynamical correlations, Onsager coefficients and Maxwell-Stefan (MS) diffusivities for molten salt LiF-KF mixture at various thermodynamic states through Green–Kubo formalism for the first time. The equilibrium molecular dynamics (MD) simulations were performed using BHM potential for LiF–KF mixture. The velocity autocorrelations functions involving Li ions reflect the endurance of cage dynamics or backscattering with temperature. The magnitude of Onsager coefficients for all pairs increases with increase in temperature. Interestingly most of the Onsager coefficients has almost maximum magnitude at the eutectic composition indicating the most dynamic character of the eutectic mixture. MS diffusivity hence diffusion for all ion pairs increases in the system with increasing temperature. Smooth variation of the diffusivity values denies any network formation in the mixture. Also, the striking feature is the noticeable concentration dependence of MS diffusivity between cation-cation pair, Đ{sub Li-K} which remains negative for most of the concentration range but changes sign to become positive for higher LiF concentration. The negative MS diffusivity is acceptable as it satisfies the non-negative entropy constraint governed by 2{sup nd} law of thermodynamics. This high diffusivity also vouches the candidature of molten salt as a coolant.

  13. The multiphonon method as a dynamical approach to octupole correlations in deformed nuclei

    Piepenbring, R.

    1986-09-01

    The octupole correlations in nuclei are studied within the framework of the multiphonon method which is mainly the exact diagonalization of the total Hamiltonian in the space spanned by collective phonons. This treatment takes properly into account the Pauli principle. It is a microscopic approach based on a reflection symmetry of the potential. The spectroscopic properties of double even and odd-mass nuclei are nicely reproduced. The multiphonon method appears as a dynamical approach to octupole correlations in nuclei which can be compared to other models based on stable octupole deformation. 66 refs

  14. Memory Effects and Nonequilibrium Correlations in the Dynamics of Open Quantum Systems

    Morozov, V. G.

    2018-01-01

    We propose a systematic approach to the dynamics of open quantum systems in the framework of Zubarev's nonequilibrium statistical operator method. The approach is based on the relation between ensemble means of the Hubbard operators and the matrix elements of the reduced statistical operator of an open quantum system. This key relation allows deriving master equations for open systems following a scheme conceptually identical to the scheme used to derive kinetic equations for distribution functions. The advantage of the proposed formalism is that some relevant dynamical correlations between an open system and its environment can be taken into account. To illustrate the method, we derive a non-Markovian master equation containing the contribution of nonequilibrium correlations associated with energy conservation.

  15. Many-body Tunneling and Nonequilibrium Dynamics of Doublons in Strongly Correlated Quantum Dots.

    Hou, WenJie; Wang, YuanDong; Wei, JianHua; Zhu, ZhenGang; Yan, YiJing

    2017-05-30

    Quantum tunneling dominates coherent transport at low temperatures in many systems of great interest. In this work we report a many-body tunneling (MBT), by nonperturbatively solving the Anderson multi-impurity model, and identify it a fundamental tunneling process on top of the well-acknowledged sequential tunneling and cotunneling. We show that the MBT involves the dynamics of doublons in strongly correlated systems. Proportional to the numbers of dynamical doublons, the MBT can dominate the off-resonant transport in the strongly correlated regime. A T 3/2 -dependence of the MBT current on temperature is uncovered and can be identified as a fingerprint of the MBT in experiments. We also prove that the MBT can support the coherent long-range tunneling of doublons, which is well consistent with recent experiments on ultracold atoms. As a fundamental physical process, the MBT is expected to play important roles in general quantum systems.

  16. Classicalization of Gravitons and Goldstones

    Dvali, Gia; Kehagias, Alex

    2011-01-01

    We establish a close parallel between classicalization of gravitons and derivatively-coupled Nambu-Goldstone-type scalars. We show, that black hole formation in high energy scattering process represents classicalization with the classicalization radius given by Schwarzschild radius of center of mass energy, and with the precursor of black hole entropy being given by number of soft quanta composing this classical configuration. Such an entropy-equivalent is defined for scalar classicalons also and is responsible for exponential suppression of their decay into small number of final particles. This parallel works in both ways. For optimists that are willing to hypothesize that gravity may indeed self-unitarize at high energies via black hole formation, it illustrates that the Goldstones may not be much different in this respect, and they classicalize essentially by similar dynamics as gravitons. In the other direction, it may serve as an useful de-mystifier of via-black-hole-unitarization process and of the role...

  17. Nonlinear stochastic exclusion financial dynamics modeling and time-dependent intrinsic detrended cross-correlation

    Zhang, Wei; Wang, Jun

    2017-09-01

    In attempt to reproduce price dynamics of financial markets, a stochastic agent-based financial price model is proposed and investigated by stochastic exclusion process. The exclusion process, one of interacting particle systems, is usually thought of as modeling particle motion (with the conserved number of particles) in a continuous time Markov process. In this work, the process is utilized to imitate the trading interactions among the investing agents, in order to explain some stylized facts found in financial time series dynamics. To better understand the correlation behaviors of the proposed model, a new time-dependent intrinsic detrended cross-correlation (TDI-DCC) is introduced and performed, also, the autocorrelation analyses are applied in the empirical research. Furthermore, to verify the rationality of the financial price model, the actual return series are also considered to be comparatively studied with the simulation ones. The comparison results of return behaviors reveal that this financial price dynamics model can reproduce some correlation features of actual stock markets.

  18. Correlations and symmetry of interactions influence collective dynamics of molecular motors

    Celis-Garza, Daniel; Teimouri, Hamid; Kolomeisky, Anatoly B

    2015-01-01

    Enzymatic molecules that actively support many cellular processes, including transport, cell division and cell motility, are known as motor proteins or molecular motors. Experimental studies indicate that they interact with each other and they frequently work together in large groups. To understand the mechanisms of collective behavior of motor proteins we study the effect of interactions in the transport of molecular motors along linear filaments. It is done by analyzing a recently introduced class of totally asymmetric exclusion processes that takes into account the intermolecular interactions via thermodynamically consistent approach. We develop a new theoretical method that allows us to compute analytically all dynamic properties of the system. Our analysis shows that correlations play important role in dynamics of interacting molecular motors. Surprisingly, we find that the correlations for repulsive interactions are weaker and more short-range than the correlations for the attractive interactions. In addition, it is shown that symmetry of interactions affect dynamic properties of molecular motors. The implications of these findings for motor proteins transport are discussed. Our theoretical predictions are tested by extensive Monte Carlo computer simulations. (paper)

  19. Time Allocation in Social Networks: Correlation Between Social Structure and Human Communication Dynamics

    Miritello, Giovanna; Lara, Rubén; Moro, Esteban

    Recent research has shown the deep impact of the dynamics of human interactions (or temporal social networks) on the spreading of information, opinion formation, etc. In general, the bursty nature of human interactions lowers the interaction between people to the extent that both the speed and reach of information diffusion are diminished. Using a large database of 20 million users of mobile phone calls we show evidence this effect is not homogeneous in the social network but in fact, there is a large correlation between this effect and the social topological structure around a given individual. In particular, we show that social relations of hubs in a network are relatively weaker from the dynamical point than those that are poorer connected in the information diffusion process. Our results show the importance of the temporal patterns of communication when analyzing and modeling dynamical process on social networks.

  20. Wavepacket dynamics in one-dimensional system with long-range correlated disorder

    Yamada, Hiroaki S.

    2018-03-01

    We numerically investigate dynamical property in the one-dimensional tight-binding model with long-range correlated disorder having power spectrum 1 /fα (α: spectrum exponent) generated by Fourier filtering method. For relatively small α MSD) of the initially localized wavepacket shows ballistic spread and localizes as time elapses. It is shown that α-dependence of the dynamical localization length determined by the MSD exhibits a simple scaling law in the localization regime for the relatively weak disorder strength W. Furthermore, scaled MSD by the dynamical localization length almost obeys an universal function from the ballistic to the localization regime in the various combinations of the parameters α and W.

  1. Observation of dynamic atom-atom correlation in liquid helium in real space.

    Dmowski, W; Diallo, S O; Lokshin, K; Ehlers, G; Ferré, G; Boronat, J; Egami, T

    2017-05-04

    Liquid 4 He becomes superfluid and flows without resistance below temperature 2.17 K. Superfluidity has been a subject of intense studies and notable advances were made in elucidating the phenomenon by experiment and theory. Nevertheless, details of the microscopic state, including dynamic atom-atom correlations in the superfluid state, are not fully understood. Here using a technique of neutron dynamic pair-density function (DPDF) analysis we show that 4 He atoms in the Bose-Einstein condensate have environment significantly different from uncondensed atoms, with the interatomic distance larger than the average by about 10%, whereas the average structure changes little through the superfluid transition. DPDF peak not seen in the snap-shot pair-density function is found at 2.3 Å, and is interpreted in terms of atomic tunnelling. The real space picture of dynamic atom-atom correlations presented here reveal characteristics of atomic dynamics not recognized so far, compelling yet another look at the phenomenon.

  2. Langevin Dynamics with Spatial Correlations as a Model for Electron-Phonon Coupling

    Tamm, A.; Caro, M.; Caro, A.; Samolyuk, G.; Klintenberg, M.; Correa, A. A.

    2018-05-01

    Stochastic Langevin dynamics has been traditionally used as a tool to describe nonequilibrium processes. When utilized in systems with collective modes, traditional Langevin dynamics relaxes all modes indiscriminately, regardless of their wavelength. We propose a generalization of Langevin dynamics that can capture a differential coupling between collective modes and the bath, by introducing spatial correlations in the random forces. This allows modeling the electronic subsystem in a metal as a generalized Langevin bath endowed with a concept of locality, greatly improving the capabilities of the two-temperature model. The specific form proposed here for the spatial correlations produces a physical wave-vector and polarization dependency of the relaxation produced by the electron-phonon coupling in a solid. We show that the resulting model can be used for describing the path to equilibration of ions and electrons and also as a thermostat to sample the equilibrium canonical ensemble. By extension, the family of models presented here can be applied in general to any dense system, solids, alloys, and dense plasmas. As an example, we apply the model to study the nonequilibrium dynamics of an electron-ion two-temperature Ni crystal.

  3. Tracking molecular dynamics without tracking: image correlation of photo-activation microscopy

    Pandžić, Elvis; Rossy, Jérémie; Gaus, Katharina

    2015-01-01

    Measuring protein dynamics in the plasma membrane can provide insights into the mechanisms of receptor signaling and other cellular functions. To quantify protein dynamics on the single molecule level over the entire cell surface, sophisticated approaches such as single particle tracking (SPT), photo-activation localization microscopy (PALM) and fluctuation-based analysis have been developed. However, analyzing molecular dynamics of fluorescent particles with intermittent excitation and low signal-to-noise ratio present at high densities has remained a challenge. We overcame this problem by applying spatio-temporal image correlation spectroscopy (STICS) analysis to photo-activated (PA) microscopy time series. In order to determine under which imaging conditions this approach is valid, we simulated PA images of diffusing particles in a homogeneous environment and varied photo-activation, reversible blinking and irreversible photo-bleaching rates. Further, we simulated data with high particle densities that populated mobile objects (such as adhesions and vesicles) that often interfere with STICS and fluctuation-based analysis. We demonstrated in experimental measurements that the diffusion coefficient of the epidermal growth factor receptor (EGFR) fused to PAGFP in live COS-7 cells can be determined in the plasma membrane and revealed differences in the time-dependent diffusion maps between wild-type and mutant Lck in activated T cells. In summary, we have developed a new analysis approach for live cell photo-activation microscopy data based on image correlation spectroscopy to quantify the spatio-temporal dynamics of single proteins. (paper)

  4. Tracking molecular dynamics without tracking: image correlation of photo-activation microscopy

    Pandžić, Elvis; Rossy, Jérémie; Gaus, Katharina

    2015-03-01

    Measuring protein dynamics in the plasma membrane can provide insights into the mechanisms of receptor signaling and other cellular functions. To quantify protein dynamics on the single molecule level over the entire cell surface, sophisticated approaches such as single particle tracking (SPT), photo-activation localization microscopy (PALM) and fluctuation-based analysis have been developed. However, analyzing molecular dynamics of fluorescent particles with intermittent excitation and low signal-to-noise ratio present at high densities has remained a challenge. We overcame this problem by applying spatio-temporal image correlation spectroscopy (STICS) analysis to photo-activated (PA) microscopy time series. In order to determine under which imaging conditions this approach is valid, we simulated PA images of diffusing particles in a homogeneous environment and varied photo-activation, reversible blinking and irreversible photo-bleaching rates. Further, we simulated data with high particle densities that populated mobile objects (such as adhesions and vesicles) that often interfere with STICS and fluctuation-based analysis. We demonstrated in experimental measurements that the diffusion coefficient of the epidermal growth factor receptor (EGFR) fused to PAGFP in live COS-7 cells can be determined in the plasma membrane and revealed differences in the time-dependent diffusion maps between wild-type and mutant Lck in activated T cells. In summary, we have developed a new analysis approach for live cell photo-activation microscopy data based on image correlation spectroscopy to quantify the spatio-temporal dynamics of single proteins.

  5. Structural predictions for Correlated Electron Materials Using the Functional Dynamical Mean Field Theory Approach

    Haule, Kristjan

    2018-04-01

    The Dynamical Mean Field Theory (DMFT) in combination with the band structure methods has been able to address reach physics of correlated materials, such as the fluctuating local moments, spin and orbital fluctuations, atomic multiplet physics and band formation on equal footing. Recently it is getting increasingly recognized that more predictive ab-initio theory of correlated systems needs to also address the feedback effect of the correlated electronic structure on the ionic positions, as the metal-insulator transition is almost always accompanied with considerable structural distortions. We will review recently developed extension of merger between the Density Functional Theory (DFT) and DMFT method, dubbed DFT+ embedded DMFT (DFT+eDMFT), whichsuccessfully addresses this challenge. It is based on the stationary Luttinger-Ward functional to minimize the numerical error, it subtracts the exact double-counting of DFT and DMFT, and implements self-consistent forces on all atoms in the unit cell. In a few examples, we will also show how the method elucidated the important feedback effect of correlations on crystal structure in rare earth nickelates to explain the mechanism of the metal-insulator transition. The method showed that such feedback effect is also essential to understand the dynamic stability of the high-temperature body-centered cubic phase of elemental iron, and in particular it predicted strong enhancement of the electron-phonon coupling over DFT values in FeSe, which was very recently verified by pioneering time-domain experiment.

  6. Dynamic contrast-enhanced MRI of benign prostatic hyperplasia and prostatic carcinoma: correlation with angiogenesis

    Ren, J.; Huan, Y.; Wang, H.; Chang, Y.-J.; Zhao, H.-T.; Ge, Y.-L.; Liu, Y.; Yang, Y.

    2008-01-01

    Aim: To investigate the diagnostic and differential diagnostic values of dynamic contrast-enhanced magnetic resonance imaging (DCE MRI) in prostatic diseases, and to investigate the correlation between the parameters of SI-T curves and angiogenesis. Materials and methods: Twenty-one patients with proven prostatic carcinoma (Pca) and 29 patients with proven benign prostatic hyperplasia (BPH) were examined using DCE MRI. Diagnostic characteristics for differentiation were examined using threshold values for maximum peak time, enhancement degree, and enhancement rate. Then, the signal intensity-time curves (SI-T curves) were analysed, and the correlations between the parameters of SI-T curves and the expression levels of vascular endothelial growth factor (VEGF) and microvascular density (MVD) were investigated. All patients underwent prostatectomy. DCE MRI and histological findings were correlated. Results: Pca showed stronger enhancement with an earlier peak time, higher enhancement, and enhancement rate (p 2 = 13.57, P < 0.005). The VEGF and MVD expression levels of Pca were higher than those of BPH. Peak time was negatively correlated with the expression levels of VEGF and MVD, whereas the enhancement degree and enhancement rate showed positive correlations (Pearson correlation, p < 0.05). Conclusion: Based on T2-weighted imaging, DCE MRI curves can help to differentiate benign from malignant prostate tissue. In the present study the type C curve was rarely seen with malignant disease, but these results need confirmation

  7. Classical molecular dynamics and quantum ab-initio studies on lithium-intercalation in interconnected hollow spherical nano-spheres of amorphous silicon

    Bhowmik, A. [Atomic Scale Modelling and Materials, Department of Energy Conversion and Storage, Technical University of Denmark, Rios Campus, Frederiksborgvej 399, DK-4000 Roskilde (Denmark); Malik, R. [Department of Metallurgical and Materials Engineering, Indian Institute of Technology Kharagpur, 721302 (India); Prakash, S. [Defense Metallurgical Research Laboratory, Hyderabad (India); Sarkar, T.; Bharadwaj, M.D. [Center for Study of Science Technology and Policy, Bangalore 560094 (India); Aich, S. [Department of Metallurgical and Materials Engineering, Indian Institute of Technology Kharagpur, 721302 (India); Ghosh, S., E-mail: sudipto@metal.iitkgp.ernet.in [Department of Metallurgical and Materials Engineering, Indian Institute of Technology Kharagpur, 721302 (India)

    2016-04-25

    A high concentration of lithium, corresponding to charge capacity of ∼4200 mAh/g, can be intercalated in silicon. Unfortunately, due to high intercalation strain leading to fracture and consequent poor cyclability, silicon cannot be used as anode in lithium ion batteries. But recently interconnected hollow nano-spheres of amorphous silicon have been found to exhibit high cyclability. The absence of fracture upon lithiation and the high cyclability has been attributed to reduction in intercalation stress due to hollow spherical geometry of the silicon nano-particles. The present work argues that the hollow spherical geometry alone cannot ensure the absence of fracture. Using classical molecular dynamics and density functional theory based simulations; satisfactory explanation to the absence of fracture has been explored at the atomic scale. - Highlights: • Interconnected nanoshells of amorphous Si: best available lithium ion cell anode. • High cycle life not understood in the light of poor K{sub IC} of amorphous Si. • MD reveals: atomic density of interconnected structure is ∼16% less than bulk Si. • Leads to drastic reduction (DFT) in lithiation σ & metal like e{sup −} structure (high K{sub IC}). • Lowering of lithiation σ and increase in K{sub IC} result in high cycle life.

  8. Classical molecular dynamics and quantum abs-initio studies on lithium-intercalation in interconnected hollow spherical nano-spheres of amorphous Silicon

    Bhowmik, Arghya; Malik, R.; Prakash, S.

    2016-01-01

    A high concentration of lithium, corresponding to charge capacity of ~4200 mAh/g, can be intercalated in silicon. Unfortunately, due to high intercalation strain leading to fracture and consequent poor cyclability, silicon cannot be used as anode in lithium ion batteries. But recently interconnec......A high concentration of lithium, corresponding to charge capacity of ~4200 mAh/g, can be intercalated in silicon. Unfortunately, due to high intercalation strain leading to fracture and consequent poor cyclability, silicon cannot be used as anode in lithium ion batteries. But recently...... interconnected hollow nano-spheres of amorphous silicon have been found to exhibit high cyclability. The absence of fracture upon lithiation and the high cyclability has been attributed to reduction in intercalation stress due to hollow spherical geometry of the silicon nano-particles. The present work argues...... that the hollow spherical geometry alone cannot ensure the absence of fracture. Using classical molecular dynamics and density functional theory based simulations; satisfactory explanation to the absence of fracture has been explored at the atomic scale....

  9. Mechanistic insights into Mg2+-independent prenylation by CloQ from classical molecular mechanics and hybrid quantum mechanics/molecular mechanics molecular dynamics simulations.

    Bayse, Craig A; Merz, Kenneth M

    2014-08-05

    Understanding the mechanism of prenyltransferases is important to the design of engineered proteins capable of synthesizing derivatives of naturally occurring therapeutic agents. CloQ is a Mg(2+)-independent aromatic prenyltransferase (APTase) that transfers a dimethylallyl group to 4-hydroxyphenylpyruvate in the biosynthetic pathway for clorobiocin. APTases consist of a common ABBA fold that defines a β-barrel containing the reaction cavity. Positively charged basic residues line the inside of the β-barrel of CloQ to activate the pyrophosphate leaving group to replace the function of the Mg(2+) cofactor in other APTases. Classical molecular dynamics simulations of CloQ, its E281G and F68S mutants, and the related NovQ were used to explore the binding of the 4-hydroxyphenylpyruvate (4HPP) and dimethylallyl diphosphate substrates in the reactive cavity and the role of various conserved residues. Hybrid quantum mechanics/molecular mechanics potential of mean force (PMF) calculations show that the effect of the replacement of the Mg(2+) cofactor with basic residues yields a similar activation barrier for prenylation to Mg(2+)-dependent APTases like NphB. The topology of the binding pocket for 4HPP is important for selective prenylation at the ortho position of the ring. Methylation at this position alters the conformation of the substrate for O-prenylation at the phenol group. Further, a two-dimensional PMF scan shows that a "reverse" prenylation product may be a possible target for protein engineering.

  10. Classical dynamics simulation of the fluence dependence of sputtering properties for the 2 keV Cu → Cu(1 0 0) system

    Karolewski, M.A.

    2004-01-01

    Classical dynamics simulations of sputtering have been carried out for 2 keV Cu projectiles incident on a Cu(1 0 0) crystallite target, in order to study the effects of projectile fluence on sputtering properties. Five projectiles are delivered into a 400 Ang 2 region of a Cu crystallite target at 5 ps intervals, giving a maximum fluence of 1.25 x 10 14 cm -2 in the primary impact zone. The altitudinal angle (φ) of the projectiles was 30 deg. (measured with respect to the surface), and the azimuthal (phi) direction of incidence was parallel to the surface atomic rows. The sputter yield is found not to depend sensitively on fluence. Over the fluence range investigated, the predicted standard deviation of the sputter yield is only 5% of the mean value of 11.7. Resputtered projectiles contribute less than 2% of the total sputter yield. With increasing fluence, the angular distribution of sputtered atoms tends to become less anisotropic. For example, the intensity modulations in the azimuthal angular distribution are reduced. This effect is due to the increasing contribution from atoms that are sputtered from defective structural environments. However, sputtered atom energy distributions and emission statistics show little dependence on fluence. The information depth of sputtered atoms increases rapidly with fluence, from 0.11 monolayers (ML) initially, to 1.2 ML after sputtering 0.25 ML from the primary impact zone

  11. Mechanism of the Glycosidic Bond Cleavage of Mismatched Thymine in Human Thymine DNA Glycosylase Revealed by Classical Molecular Dynamics and Quantum Mechanical/Molecular Mechanical Calculations.

    Kanaan, Natalia; Crehuet, Ramon; Imhof, Petra

    2015-09-24

    Base excision of mismatched or damaged nucleotides catalyzed by glycosylase enzymes is the first step of the base excision repair system, a machinery preserving the integrity of DNA. Thymine DNA glycosylase recognizes and removes mismatched thymine by cleaving the C1'-N1 bond between the base and the sugar ring. Our quantum mechanical/molecular mechanical calculations of this reaction in human thymine DNA glycosylase reveal a requirement for a positive charge in the active site to facilitate C1'-N1 bond scission: protonation of His151 significantly lowers the free energy barrier for C1'-N1 bond dissociation compared to the situation with neutral His151. Shuttling a proton from His151 to the thymine base further reduces the activation free energy for glycosidic bond cleavage. Classical molecular dynamics simulations of the H151A mutant suggest that the mutation to the smaller, neutral, residue increases the water accessibility of the thymine base, rendering direct proton transfer from the bulk feasible. Quantum mechanical/molecular mechanical calculations of the glycosidic bond cleavage reaction in the H151A mutant show that the activation free energy is slightly lower than in the wild-type enzyme, explaining the experimentally observed higher reaction rates in this mutant.

  12. Reaction dynamics of the four-centered elimination CH2OH + --> CHO + +H2: Measurement of kinetic energy release distribution and classical trajectory calculation

    Lee, Tae Geol; Park, Seung C.; Kim, Myung Soo

    1996-03-01

    Mass-analyzed ion kinetic energy (MIKE) spectrum of CHO+ generated in the unimolecular dissociation of CH2OH+ was measured. Kinetic energy release distribution (KERD) was evaluated by analyzing the spectrum according to the algorithm developed previously. The average kinetic energy release evaluated from the distribution was extraordinarily large, 1.63 eV, corresponding to 75% of the reverse barrier of the reaction. A global analytical potential energy surface was constructed such that the experimental energetics was represented and that various features in the ab initio potential energy surface were closely reproduced. Classical trajectory calculation was carried out with the global analytical potential energy surface to investigate the causes for the extraordinarily large kinetic energy release. Based on the detailed dynamical calculations, it was found that the strained bending forces at the transition state and strengthening of the CO bond from double to triple bond character were mainly responsible for such a significant kinetic energy release. In addition, the dissociation products H2 and CHO+ ion were found to be rotationally excited in the trajectory calculations. This was attributed to the asymmetry of the transition state and the release of asymmetric bending forces. Also, the bending vibrational modes of CHO+ and the H2 stretching mode, which are coupled with the bending coordinates, were found to be moderately excited.

  13. Optical Measurement Techniques for Rocket Engine Testing and Component Applications: Digital Image Correlation and Dynamic Photogrammetry

    Gradl, Paul

    2016-01-01

    NASA Marshall Space Flight Center (MSFC) has been advancing dynamic optical measurement systems, primarily Digital Image Correlation, for extreme environment rocket engine test applications. The Digital Image Correlation (DIC) technology is used to track local and full field deformations, displacement vectors and local and global strain measurements. This technology has been evaluated at MSFC through lab testing to full scale hotfire engine testing of the J-2X Upper Stage engine at Stennis Space Center. It has been shown to provide reliable measurement data and has replaced many traditional measurement techniques for NASA applications. NASA and AMRDEC have recently signed agreements for NASA to train and transition the technology to applications for missile and helicopter testing. This presentation will provide an overview and progression of the technology, various testing applications at NASA MSFC, overview of Army-NASA test collaborations and application lessons learned about Digital Image Correlation.

  14. Problems of classical dynamical systems

    Thirring, W.

    1975-01-01

    After a brief survey of Hamiltonian theory and of relevant notions of set theory and manifolds, these lecture notes present some general properties of orbits, paying special attention to integrable systems. This is followed by a discussion of the Kolmogorov-Arnol'd-Moser theorem, dealing with the stability of orbits under small perturbations, and its importance for ergodic theory. Ergodicity and mixing are then treated in detail. In particular, the ergodic theorem of von Neumann is derived, and a specific example is given of a (strongly) mixing system. (author)

  15. Evaluation of Permanent Deformation of CRM-Reinforced SMA and Its Correlation with Dynamic Stiffness and Dynamic Creep

    Nuha Salim Mashaan

    2013-01-01

    Full Text Available Today, rapid economic and industrial growth generates increasing amounts of waste materials such as waste tyre rubber. Attempts to inspire a green technology which is more environmentally friendly that can produce economic value are a major consideration in the utilization of waste materials. The aim of this study is to evaluate the effect of waste tyre rubber (crumb rubber modifier (CRM, in stone mastic asphalt (SMA 20 performance. The virgin bitumen (80/100 penetration grade was used, modified with crumb rubber at four different modification levels, namely, 6%, 12%, 16%, and 20% by weight of the bitumen. The testing undertaken on the asphalt mix comprises the indirect tensile (dynamic stiffness, dynamic creep, and wheel tracking tests. By the experimentation, the appropriate amount of CRM was found to be 16% by weight of bitumen. The results show that the addition of CRM into the mixture has an obvious significant effect on the performance properties of SMA which could improve the mixture's resistance against permanent deformation. Further, higher correlation coefficient was obtained between the rut depth and permanent strain as compared to resilient modulus; thus dynamic creep test might be a more reliable test in evaluating the rut resistance of asphalt mixture.

  16. Evaluation of permanent deformation of CRM-reinforced SMA and its correlation with dynamic stiffness and dynamic creep.

    Mashaan, Nuha Salim; Karim, Mohamed Rehan

    2013-01-01

    Today, rapid economic and industrial growth generates increasing amounts of waste materials such as waste tyre rubber. Attempts to inspire a green technology which is more environmentally friendly that can produce economic value are a major consideration in the utilization of waste materials. The aim of this study is to evaluate the effect of waste tyre rubber (crumb rubber modifier (CRM)), in stone mastic asphalt (SMA 20) performance. The virgin bitumen (80/100) penetration grade was used, modified with crumb rubber at four different modification levels, namely, 6%, 12%, 16%, and 20% by weight of the bitumen. The testing undertaken on the asphalt mix comprises the indirect tensile (dynamic stiffness), dynamic creep, and wheel tracking tests. By the experimentation, the appropriate amount of CRM was found to be 16% by weight of bitumen. The results show that the addition of CRM into the mixture has an obvious significant effect on the performance properties of SMA which could improve the mixture's resistance against permanent deformation. Further, higher correlation coefficient was obtained between the rut depth and permanent strain as compared to resilient modulus; thus dynamic creep test might be a more reliable test in evaluating the rut resistance of asphalt mixture.

  17. Correlating contact line capillarity and dynamic contact angle hysteresis in surfactant-nanoparticle based complex fluids

    Harikrishnan, A. R.; Dhar, Purbarun; Agnihotri, Prabhat K.; Gedupudi, Sateesh; Das, Sarit K.

    2018-04-01

    Dynamic wettability and contact angle hysteresis can be correlated to shed insight onto any solid-liquid interaction. Complex fluids are capable of altering the expected hysteresis and dynamic wetting behavior due to interfacial interactions. We report the effect of capillary number on the dynamic advancing and receding contact angles of surfactant-based nanocolloidal solutions on hydrophilic, near hydrophobic, and superhydrophobic surfaces by performing forced wetting and de-wetting experiments by employing the embedded needle method. A segregated study is performed to infer the contributing effects of the constituents and effects of particle morphology. The static contact angle hysteresis is found to be a function of particle and surfactant concentrations and greatly depends on the nature of the morphology of the particles. An order of estimate of line energy and a dynamic flow parameter called spreading factor and the transient variations of these parameters are explored which sheds light on the dynamics of contact line movement and response to perturbation of three-phase contact. The Cox-Voinov-Tanner law was found to hold for hydrophilic and a weak dependency on superhydrophobic surfaces with capillary number, and even for the complex fluids, with a varying degree of dependency for different fluids.

  18. A wide variety of dynamic contrast-enhanced MR appearances of breast cancer: Pathologic correlation study

    Onishi, Masayuki; Furukawa, Akira; Takahashi, Masashi; Murata, Kiyoshi

    2008-01-01

    Purpose: The aim of this study was to elucidate the characteristic magnetic resonance (MR) appearance of breast cancers, as well as, its variations and to investigate the pathology providing different patterns of dynamic-MR appearances. Materials and methods: Fifty-two women with cancer underwent mastectomy (52 tumors resected) and had MR imaging at our institution between April 2001 and March 2004. MR images of T1WI, T2WI, dynamic-MRI and contrast-enhanced T1WI were obtained and evaluated. Dynamic-MR images were correlated with pathological findings. Results: Common MR appearance of breast cancer was a focal mass either with irregular or spiculated margins with similar signal intensity on T1WI as and similar to higher signal intensity on T2WI compared to the normal mammary gland. On static contrast-enhanced T1WI, apparent enhancement was typically observed. On dynamic MRI, tumor-rim-enhancement on an early phase image and washout enhancement pattern on dynamic images, both characteristic for breast cancer, were observed, however, the prevalence of them was relatively low, which could be explained by the variation of histopathology among breast cancer nodules. Conclusion: In diagnosing breast masses on MRI, as well as the common and characteristic findings of breast cancer, the variations of MR findings and their underlying histopathology should also be considered

  19. A study of the quantum classical crossover in the spin dynamics of the 2D S = 5/2 antiferromagnet Rb2MnF4: neutron scattering, computer simulations and analytic theories

    Huberman, T; Tennant, D A; Cowley, R A; Coldea, R; Frost, C D

    2008-01-01

    We report comprehensive inelastic neutron scattering measurements of the magnetic excitations in the 2D spin-5/2 Heisenberg antiferromagnet Rb 2 MnF 4 as a function of temperature from deep in the Néel ordered phase up to paramagnetic, 0.13 B T/4JS −1 for temperatures up to near the Curie–Weiss temperature, Θ CW . For wavevectors smaller than ξ −1 , relaxational dynamics occurs. The observed renormalization of spin wave energies, and evolution of excitation lineshapes, with increasing temperature are quantitatively compared with finite-temperature spin wave theory and computer simulations for classical spins. Random phase approximation calculations provide a good description of the low temperature renormalization of spin waves. In contrast, lifetime broadening calculated using the first Born approximation shows, at best, modest agreement around the zone boundary at low temperatures. Classical dynamics simulations using an appropriate quantum classical correspondence were found to provide a good description of the intermediate and high temperature regimes over all wavevector and energy scales, and the crossover from quantum to classical dynamics observed around Θ CW /S, where the spin S = 5/2. A characterization of the data over the whole wavevector/energy/temperature parameter space is given. In this, T 2 behaviour is found to dominate the wavevector and temperature dependence of the linewidths over a large parameter range, and no evidence of hydrodynamic behaviour or dynamical scaling behaviour found within the accuracy of the datasets. An efficient and easily implemented classical dynamics methodology is presented that provides a practical method for modelling other semiclassical quantum magnets

  20. Control of dynamical localization

    Gong Jiangbin; Woerner, Hans Jakob; Brumer, Paul

    2003-01-01

    Control over the quantum dynamics of chaotic kicked rotor systems is demonstrated. Specifically, control over a number of quantum coherent phenomena is achieved by a simple modification of the kicking field. These include the enhancement of the dynamical localization length, the introduction of classical anomalous diffusion assisted control for systems far from the semiclassical regime, and the observation of a variety of strongly nonexponential line shapes for dynamical localization. The results provide excellent examples of controlled quantum dynamics in a system that is classically chaotic and offer opportunities to explore quantum fluctuations and correlations in quantum chaos

  1. Dynamic correlation of photo-excited electrons: Anomalous levels induced by light–matter coupling

    Jiang, Xiankai [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, P.O. Box 800-204, Shanghai 201800 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Huai, Ping, E-mail: huaiping@sinap.ac.cn [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, P.O. Box 800-204, Shanghai 201800 (China); Song, Bo, E-mail: bosong@sinap.ac.cn [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, P.O. Box 800-204, Shanghai 201800 (China)

    2014-04-01

    Nonlinear light–matter coupling plays an important role in many aspects of modern physics, such as spectroscopy, photo-induced phase transition, light-based devices, light-harvesting systems, light-directed reactions and bio-detection. However, excited states of electrons are still unclear for nano-structures and molecules in a light field. Our studies unexpectedly present that light can induce anomalous levels in the electronic structure of a donor–acceptor nanostructure with the help of the photo-excited electrons transferring dynamically between the donor and the acceptor. Furthermore, the physics underlying is revealed to be the photo-induced dynamical spin–flip correlation among electrons. These anomalous levels can significantly enhance the electron current through the nanostructure. These findings are expected to contribute greatly to the understanding of the photo-excited electrons with dynamic correlations, which provides a push to the development and application of techniques based on photosensitive molecules and nanostructures, such as light-triggered molecular devices, spectroscopic analysis, bio-molecule detection, and systems for solar energy conversion.

  2. Determination of Dynamics of Plant Plasma Membrane Proteins with Fluorescence Recovery and Raster Image Correlation Spectroscopy.

    Laňková, Martina; Humpolíčková, Jana; Vosolsobě, Stanislav; Cit, Zdeněk; Lacek, Jozef; Čovan, Martin; Čovanová, Milada; Hof, Martin; Petrášek, Jan

    2016-04-01

    A number of fluorescence microscopy techniques are described to study dynamics of fluorescently labeled proteins, lipids, nucleic acids, and whole organelles. However, for studies of plant plasma membrane (PM) proteins, the number of these techniques is still limited because of the high complexity of processes that determine the dynamics of PM proteins and the existence of cell wall. Here, we report on the usage of raster image correlation spectroscopy (RICS) for studies of integral PM proteins in suspension-cultured tobacco cells and show its potential in comparison with the more widely used fluorescence recovery after photobleaching method. For RICS, a set of microscopy images is obtained by single-photon confocal laser scanning microscopy (CLSM). Fluorescence fluctuations are subsequently correlated between individual pixels and the information on protein mobility are extracted using a model that considers processes generating the fluctuations such as diffusion and chemical binding reactions. As we show here using an example of two integral PM transporters of the plant hormone auxin, RICS uncovered their distinct short-distance lateral mobility within the PM that is dependent on cytoskeleton and sterol composition of the PM. RICS, which is routinely accessible on modern CLSM instruments, thus represents a valuable approach for studies of dynamics of PM proteins in plants.

  3. Signals of dynamical and statistical process from IMF-IMF correlation function

    Pagano, E. V.; Acosta, L.; Auditore, L.; Baran, V.; Cap, T.; Cardella, G.; Colonna, M.; De Luca, S.; De Filippo, E.; Dell'Aquila, D.; Francalanza, L.; Gnoffo, B.; Lanzalone, G.; Lombardo, I.; Maiolino, C.; Martorana, N. S.; Norella, S.; Pagano, A.; Papa, M.; Piasecki, E.; Pirrone, S.; Politi, G.; Porto, F.; Quattrocchi, L.; Rizzo, F.; Rosato, E.; Russotto, P.; Siwek-Wilczyńska, K.; Trifiro, A.; Trimarchi, M.; Verde, G.; Vigilante, M.; Wilczyńsky, J.

    2017-11-01

    In this paper we briefly discuss about a novel application of the IMF-IMF correlation function to the physical case of binary massive projectile-like (PLF) splitting for dynamical and statistical breakup/fission in heavy ion collisions at Fermi energy. Theoretical simulations are also shown for comparisons with the data. These preliminary results have been obtained for the reverse kinematics reaction 124Sn + 64Ni at 35 AMeV that was studied using the forward part of CHIMERA detector. In that reaction a strong competition between a dynamical and a statistical components and its evolution with the charge asymmetry of the binary break up was already shown. In this work we show that the IMF-IMF correlation function can be used to pin down the timescale of the fragments production in binary fission-like phenomena. We also made simulations with the CoMDII model in order to compare to the experimental IMF-IMF correlation function. In future we plan to extend these studies to different reaction mechanisms and nuclear systems and to compare with different theoretical transport simulations.

  4. Correlation Networks from Flows. The Case of Forced and Time-Dependent Advection-Diffusion Dynamics.

    Liubov Tupikina

    Full Text Available Complex network theory provides an elegant and powerful framework to statistically investigate different types of systems such as society, brain or the structure of local and long-range dynamical interrelationships in the climate system. Network links in climate networks typically imply information, mass or energy exchange. However, the specific connection between oceanic or atmospheric flows and the climate network's structure is still unclear. We propose a theoretical approach for verifying relations between the correlation matrix and the climate network measures, generalizing previous studies and overcoming the restriction to stationary flows. Our methods are developed for correlations of a scalar quantity (temperature, for example which satisfies an advection-diffusion dynamics in the presence of forcing and dissipation. Our approach reveals that correlation networks are not sensitive to steady sources and sinks and the profound impact of the signal decay rate on the network topology. We illustrate our results with calculations of degree and clustering for a meandering flow resembling a geophysical ocean jet.

  5. Classical mechanics with Mathematica

    Romano, Antonio

    2018-01-01

    This textbook takes a broad yet thorough approach to mechanics, aimed at bridging the gap between classical analytic and modern differential geometric approaches to the subject. Developed by the authors from over 30 years of teaching experience, the presentation is designed to give students an overview of the many different models used through the history of the field—from Newton to Hamilton—while also painting a clear picture of the most modern developments. The text is organized into two parts. The first focuses on developing the mathematical framework of linear algebra and differential geometry necessary for the remainder of the book. Topics covered include tensor algebra, Euclidean and symplectic vector spaces, differential manifolds, and absolute differential calculus. The second part of the book applies these topics to kinematics, rigid body dynamics, Lagrangian and Hamiltonian dynamics, Hamilton–Jacobi theory, completely integrable systems, statistical mechanics of equilibrium, and impulsive dyna...

  6. Relativistic quantum correlations in bipartite fermionic states

    The influences of relative motion, the size of the wave packet and the average momentum of the particles on different types of correlations present in bipartite quantum states are investigated. In particular, the dynamics of the quantum mutual information, the classical correlation and the quantum discord on the ...

  7. Dynamic contrast-enhanced MR of the prostatic cancer and benign prostatic hyperplasia: correlation with angiogenesis

    Ni Xinchu; Shen Junkang; Lu Zhian; Zhou Lijuan; Yang Xiaochun; Wang Guanzhong; Zhang Caiyuan; Wang Shuizhen; Qian Minghui; Chan Yuxi; Qian Nong; Xiang Jianpo; Pan Changjie; Rong Weiliang; Chen Jianguo

    2005-01-01

    Objective: To evaluate the role of dynamic contrast-enhanced magnetic resonance imaging (MRI) in the diagnose of prostatic cancer and benign prostatic hyperplasia (BPH), and to determine the correlation between dynamic MRI findings with angiogenesis. Methods: Thirty-two cases of prostatic cancer and 40 cases of BPH underwent dynamic contrast-enhanced MRI. All the patients in this study were diagnosed by histopathology. The results of dynamic contrast-enhanced MRI were evaluated by early-phase enhancement parameters and time-signal intensity curves (SI-T curves), and the curves were classified according to their shapes as type I, which had steady enhancement; type II, plateau of signal intensity; and type III, washout of signal intensity. The pathologic specimens of region of interest (ROI ) were obtained, and HE staining, immunohistochemical vascular endothelial growth factor (VEGF), and microvessel density (MVD) measurements were performed. The relationships among dynamic contrast-enhanced MRI features, VEGF, and MVD expression were analyzed. Results: In the early-phase enhancement parameters of dynamic contrast-enhanced MRI, onset time, maximum signal intensity, and early-phase enhancement rate differed between prostatic cancer and BPH (P<0.01, 0.05, 0.01), but there were some overlaps between them. The intermediate and late post-contrast periods were characterized with the lesion SI-T curves. The SI-T curve of prostatic cancer was mainly type III (21 cases). Type II could be seen in both prostatic cancer (8 cases) and BPH (19 cases). Type I most appeared in BPH (18 cases). The distributions proved to have significant difference (P<0.001). The mean VEGF and MVD level of 32 prostatic cancer patients were significantly higher than those of 40 BPH patients (P<0.001). MVD level of prostatic cancer and BPH showed an association with VEGF level (P<0.01). The maximum signal intensity and early-phase enhancement rate in both prostatic cancer and BPH showed an association

  8. Characterisation of vaccine-induced, broadly cross-reactive IFN-γ secreting T cell responses that correlate with rapid protection against classical swine fever virus.

    Graham, Simon P; Haines, Felicity J; Johns, Helen L; Sosan, Olubukola; La Rocca, S Anna; Lamp, Benjamin; Rümenapf, Till; Everett, Helen E; Crooke, Helen R

    2012-04-05

    Live attenuated C-strain classical swine fever viruses (CSFV) provide a rapid onset of protection, but the lack of a serological test that can differentiate vaccinated from infected animals limits their application in CSF outbreaks. Since immunity may precede antibody responses, we examined the kinetics and specificity of peripheral blood T cell responses from pigs vaccinated with a C-strain vaccine and challenged after five days with a genotypically divergent CSFV isolate. Vaccinated animals displayed virus-specific IFN-γ responses from day 3 post-challenge, whereas, unvaccinated challenge control animals failed to mount a detectable response. Both CD4(+) and cytotoxic CD8(+) T cells were identified as the cellular source of IFN-γ. IFN-γ responses showed extensive cross-reactivity when T cells were stimulated with CSFV isolates spanning the major genotypes. To determine the specificity of these responses, T cells were stimulated with recombinant CSFV proteins and a proteome-wide peptide library from a related virus, BVDV. Major cross-reactive peptides were mapped on the E2 and NS3 proteins. Finally, IFN-γ was shown to exert potent antiviral effects on CSFV in vitro. These data support the involvement of broadly cross-reactive T cell IFN-γ responses in the rapid protection conferred by the C-strain vaccine and this information should aid the development of the next generation of CSFV vaccines. Crown Copyright © 2012. Published by Elsevier Ltd. All rights reserved.

  9. CAGO: a software tool for dynamic visual comparison and correlation measurement of genome organization.

    Yi-Feng Chang

    Full Text Available CAGO (Comparative Analysis of Genome Organization is developed to address two critical shortcomings of conventional genome atlas plotters: lack of dynamic exploratory functions and absence of signal analysis for genomic properties. With dynamic exploratory functions, users can directly manipulate chromosome tracks of a genome atlas and intuitively identify distinct genomic signals by visual comparison. Signal analysis of genomic properties can further detect inconspicuous patterns from noisy genomic properties and calculate correlations between genomic properties across various genomes. To implement dynamic exploratory functions, CAGO presents each genome atlas in Scalable Vector Graphics (SVG format and allows users to interact with it using a SVG viewer through JavaScript. Signal analysis functions are implemented using R statistical software and a discrete wavelet transformation package waveslim. CAGO is not only a plotter for generating complex genome atlases, but also a platform for exploring genome atlases with dynamic exploratory functions for visual comparison and with signal analysis for comparing genomic properties across multiple organisms. The web-based application of CAGO, its source code, user guides, video demos, and live examples are publicly available and can be accessed at http://cbs.ym.edu.tw/cago.

  10. Thermalization dynamics of two correlated bosonic quantum wires after a split

    Huber, Sebastian; Buchhold, Michael; Schmiedmayer, Jörg; Diehl, Sebastian

    2018-04-01

    Cherently splitting a one-dimensional Bose gas provides an attractive, experimentally established platform to investigate many-body quantum dynamics. At short enough times, the dynamics is dominated by the dephasing of single quasiparticles, and well described by the relaxation towards a generalized Gibbs ensemble corresponding to the free Luttinger theory. At later times on the other hand, the approach to a thermal Gibbs ensemble is expected for a generic, interacting quantum system. Here, we go one step beyond the quadratic Luttinger theory and include the leading phonon-phonon interactions. By applying kinetic theory and nonequilibrium Dyson-Schwinger equations, we analyze the full relaxation dynamics beyond dephasing and determine the asymptotic thermalization process in the two-wire system for a symmetric splitting protocol. The major observables are the different phonon occupation functions and the experimentally accessible coherence factor, as well as the phase correlations between the two wires. We demonstrate that, depending on the splitting protocol, the presence of phonon collisions can have significant influence on the asymptotic evolution of these observables, which makes the corresponding thermalization dynamics experimentally accessible.

  11. Dynamics and rheology under continuous shear flow studied by x-ray photon correlation spectroscopy

    Fluerasu, Andrei [Brookhaven National Laboratory, NSLS-II, Upton, NY 11973 (United States); Kwasniewski, Pawel; Caronna, Chiara; Madsen, Anders [European Synchrotron Radiation Facility, ID10 (Troika), Grenoble 38043 (France); Destremaut, Fanny; Salmon, Jean-Baptiste [LOF, UMR 5258 CNRS-Rhodia Bordeaux 1, 33608 Pessac (France)], E-mail: fluerasu@bnl.gov

    2010-03-15

    X-ray photon correlation spectroscopy (XPCS) has emerged as a unique technique allowing the measurement of dynamics of materials on mesoscopic lengthscales. One of the most common problems associated with the use of bright x-ray beams is beam-induced radiation damage, and this is likely to become an even more limiting factor at future synchrotron and free-electron laser sources. Flowing the sample during data acquisition is one of the simplest methods allowing the radiation damage to be limited. In addition to distributing the dose over many different scatterers, the method also enables new functionalities such as time-resolved studies. Here, we further develop a recently proposed experimental technique that combines XPCS and continuously flowing samples. More specifically, we use a model colloidal suspension to show how the macroscopic advective response to flow and the microscopic dissipative dynamics (diffusion) can be quantified from the x-ray data. Our results show very good quantitative agreement with a Poisseuille-flow hydrodynamical model combined with Brownian mechanics. The method has many potential applications, e.g. in the study of dynamics of glasses and gels under continuous shear/flow, protein aggregation processes and the interplay between dynamics and rheology in complex fluids.

  12. Collective dynamics of populations of weakly correlated filaments of incoherent white light

    Guo, Jinxin; Sheridan, John T; Saravanamuttu, Kalaichelvi

    2013-01-01

    We examined the dynamics of two populations of self-trapped filaments of spatially and temporally incoherent white light. The populations consisted of (i) independent filaments generated through self-trapping of incandescent speckles, and (ii) co-dependent filaments created through modulation instability of a broad incandescent beam. Both filament populations were positionally stable in conditions where individual pairs of self-trapped beams interact strongly. Both also acquired significantly broad intensity distributions, which were independent of their parent optical fields; a small but persistent number of high-intensity filaments was identified in both cases. These studies provide accessible routes to weakly correlated ensembles, insight into their collective behaviour such as self-stabilization and self-selected intensity distributions, and reveal intriguing similarities between the dynamics of two populations of different origins. (paper)

  13. Dynamical interplay between pairing and quadrupole correlations in odd-mass nuclei

    Kaneko, Kazunari; Takada, Kenjiro; Sakata, Fumihiko; Tazaki, Shigeru.

    1982-01-01

    Study of the dynamical interplay between pairing and quadrupole correlations in odd-mass nuclei has been developed. One of the purposes of this paper is to predict that the new collective excited states may exist system-atically in odd-mass nuclei. Other purpose is to discuss a new collective band structure on the top of a unique-parity one-quasiparticle state. Through the numerical calculations, it has been clarified that the dynamical mutual interplay between the pairing and the quadrupole degrees of freedom played an important role in the odd-mass transitional nuclei to bring about the new type of collective states. The results of calculation were compared with the experimental data. (Kato, T.)

  14. Enhancing pattern of gastric carcinoma at dynamic incremental CT: correlation with gross and histologic findings

    Shin, Hong Seop; Lee, Dong Ho; Kim, Yoon Hwa; Ko, Young Tae; Lim, Joo Won; Yoon, Yup

    1996-01-01

    To evaluate the enhancing pattern of gastric carcinomas at dynamic incremental CT and to correlate it with pathologic findings. We retrospectively evaluated the enhancement pattern of stomach cancer on dynamic incremental CT of the 78 patients. All the lesions had been pathologically proved after surgery. The enhancement pattern was categorized as good or poor in the early phase;homogeneous, heterogeneous or ring enhancement;the presence or absence of delayed enhancement. There were 16 cases of early gastric cancer (EGC), and 62 cases of advanced gastric cancer(AGC). The Borrmann type of AGC were 1(n=1), 2(n=20), 3=(n=32), 4(n=8) and 5(n=1). The histologic patterns of AGC were tubular(n=49), signet ring cell(n=10), and mucinous(n=3). The enhancing patterns were compared with gross and histologic findings and delayed enhancement was correlated with pathologic evidence of desmoplasia. Good enhancement of tumor was seen in 24/41cases (58.5%) with AGC Borrmann type 3-5, in 6/21(28.6%) with AGC Borrmann type 1-2, and in 3/16(18.8%) with EGC (P<.05). By histologic pattern, good enhancement of tumor was seen in 8/10(80%) with signet ring cell type, in 21/49(42.9%) with tubular type, and in 1/3(33.3%) with mucinous type(P<.05). EGC was homogeneously enhanced in 14/16cases (87.5%), but AGC was heterogeneously enhanced in 33/62(53.2%), respectively(P<.01). There was no significant correlation between delayed enhancement and the presence of desmoplasia. AGC Borrmann type 3-5 and signet ring cell type have a tendency to show good enhancement and EGC is more homogeneously enhanced at dynamic incremental CT

  15. Inclination Mixing in the Classical Kuiper Belt

    Volk, Kathryn; Malhotra, Renu

    2011-07-01

    We investigate the long-term evolution of the inclinations of the known classical and resonant Kuiper Belt objects (KBOs). This is partially motivated by the observed bimodal inclination distribution and by the putative physical differences between the low- and high-inclination populations. We find that some classical KBOs undergo large changes in inclination over gigayear timescales, which means that a current member of the low-inclination population may have been in the high-inclination population in the past, and vice versa. The dynamical mechanisms responsible for the time variability of inclinations are predominantly distant encounters with Neptune and chaotic diffusion near the boundaries of mean motion resonances. We reassess the correlations between inclination and physical properties including inclination time variability. We find that the size-inclination and color-inclination correlations are less statistically significant than previously reported (mostly due to the increased size of the data set since previous works with some contribution from inclination variability). The time variability of inclinations does not change the previous finding that binary classical KBOs have lower inclinations than non-binary objects. Our study of resonant objects in the classical Kuiper Belt region includes objects in the 3:2, 7:4, 2:1, and eight higher-order mean motion resonances. We find that these objects (some of which were previously classified as non-resonant) undergo larger changes in inclination compared to the non-resonant population, indicating that their current inclinations are not generally representative of their original inclinations. They are also less stable on gigayear timescales.

  16. X-Ray, UV and Optical Observations of Classical Cepheids: New Insights into Cepheid Evolution, and the Heating and Dynamics of Their Atmospheres

    Scott G. Engle

    2012-06-01

    Full Text Available To broaden the understanding of classical Cepheid structure, evolution and atmospheres, we have extended our continuing secret lives of Cepheids program by obtaining XMM/Chandra X-ray observations, and Hubble space telescope (HST / cosmic origins spectrograph (COS FUV-UV spectra of the bright, nearby Cepheids Polaris, δ Cep and β Dor. Previous studies made with the international ultraviolet explorer (IUE showed a limited number of UV emission lines in Cepheids. The wellknown problem presented by scattered light contamination in IUE spectra for bright stars, along with the excellent sensitivity & resolution combination offered by HST/COS, motivated this study, and the spectra obtained were much more rich and complex than we had ever anticipated. Numerous emission lines, indicating 104 K up to ~3 × 105 K plasmas, have been observed, showing Cepheids to have complex, dynamic outer atmospheres that also vary with the photospheric pulsation period. The FUV line emissions peak in the phase range φ ≈ 0.8-1.0 and vary by factors as large as 10×. A more complete picture of Cepheid outer atmospheres is accomplished when the HST/COS results are combined with X-ray observations that we have obtained of the same stars with XMM-Newton & Chandra. The Cepheids detected to date have X-ray luminosities of log LX ≈ 28.5-29.1 ergs/sec, and plasma temperatures in the 2–8 × 106 K range. Given the phase-timing of the enhanced emissions, the most plausible explanation is the formation of a pulsation-induced shocks that excite (and heat the atmospheric plasmas surrounding the photosphere. A pulsation-driven α2 equivalent dynamo mechanism is also a viable and interesting alternative. However, the tight phase-space of enhanced emission (peaking near 0.8-1.0 φ favor the shock heating mechanism hypothesis.

  17. X-Ray, UV and Optical Observations of Classical Cepheids: New Insights into Cepheid Evolution, and the Heating and Dynamics of Their Atmospheres

    Engle, Scott G.; Guinan, Edward F.

    2012-06-01

    To broaden the understanding of classical Cepheid structure, evolution and atmospheres, we have extended our continuing secret lives of Cepheids program by obtaining XMM/Chandra X-ray observations, and Hubble space telescope (HST) / cosmic origins spectrograph (COS) FUV-UV spectra of the bright, nearby Cepheids Polaris, δ Cep and β Dor. Previous studies made with the international ultraviolet explorer (IUE) showed a limited number of UV emission lines in Cepheids. The well-known problem presented by scattered light contamination in IUE spectra for bright stars, along with the excellent sensitivity & resolution combination offered by HST/COS, motivated this study, and the spectra obtained were much more rich and complex than we had ever anticipated. Numerous emission lines, indicating 10^4 K up to ~3 x 10^5 K plasmas, have been observed, showing Cepheids to have complex, dynamic outer atmospheres that also vary with the photospheric pulsation period. The FUV line emissions peak in the phase range φ ∼ 0.8-1.0 and vary by factors as large as 10x. A more complete picture of Cepheid outer atmospheres is accomplished when the HST/COS results are combined with X-ray observations that we have obtained of the same stars with XMM-Newton & Chandra. The Cepheids detected to date have X-ray luminosities of log Lx ~ 28.5-29.1 ergs/sec, and plasma temperatures in the 2-8 x 10^6 K range. Given the phase-timing of the enhanced emissions, the most plausible explanation is the formation of a pulsation-induced shocks that excite (and heat) the atmospheric plasmas surrounding the photosphere. A pulsation-driven α^2 equivalent dynamo mechanism is also a viable and interesting alternative. However, the tight phase-space of enhanced emission (peaking near 0.8-1.0 φ) favor the shock heating mechanism hypothesis.

  18. Causality and superluminal behavior in classical field theories: Applications to k-essence theories and modified-Newtonian-dynamics-like theories of gravity

    Bruneton, Jean-Philippe

    2007-01-01

    Field theories with Lorentz (or diffeomorphism invariant) action can exhibit superluminal behavior through the breaking of local Lorentz invariance. Quantum induced superluminal velocities are well-known examples of this effect. The issue of the causal behavior of such propagation is somewhat controversial in the literature and we intend to clarify it. We provide a careful analysis of the meaning of causality in classical relativistic field theories and stress the role played by the Cauchy problem and the notion of chronology. We show that, in general, superluminal behavior threatens causality only if one assumes that a prior chronology in spacetime exists. In the case where superluminal propagation occurs, however, there are at least two nonconformally related metrics in spacetime and thus two available notions of chronology. These two chronologies are on equal footing, and it would thus be misleading to choose ab initio one of them to define causality. Rather, we provide a formulation of causality in which no prior chronology is assumed. We argue that this is the only way to deal with the issue of causality in the case where some degrees of freedom propagate faster than others. In that framework, then, it is shown that superluminal propagation is not necessarily noncausal, the final answer depending on the existence of an initial data formulation. This also depends on global properties of spacetime that we discuss in detail. As an illustration of these conceptual issues, we consider two field theories, namely, k-essence scalar fields and bimetric theories of gravity, and we derive the conditions imposed by causality. We discuss various applications such as the dark energy problem, modified-Newtonian-dynamics-like theories of gravity, and varying speed of light theories

  19. Effects of guest atomic species on the lattice thermal conductivity of type-I silicon clathrate studied via classical molecular dynamics

    Kumagai, Tomohisa, E-mail: kumagai@criepi.denken.or.jp; Nakamura, Kaoru; Yamada, Susumu; Ohnuma, Toshiharu [Materials Science Research Laboratory, Central Research Institute of Electric Power Industry, 2-6-1 Nagasaka, Yokosuka, Kanagawa 240-0196 (Japan)

    2016-08-14

    The effects of guest atomic species in Si clathrates on the lattice thermal conductivity were studied using classical molecular dynamics calculations. The interaction between a host atom and a guest atom was described by the Morse potential function while that between host atoms was described by the Tersoff potential. The parameters of the potentials were newly determined for this study such that the potential curves obtained from first-principles calculations for the insertion of a guest atom into a Si cage were successfully reproduced. The lattice thermal conductivities were calculated by using the Green-Kubo method. The experimental lattice thermal conductivity of Ba{sub 8}Ga{sub 16}Si{sub 30} can be successfully reproduced using the method. As a result, the lattice thermal conductivities of type-I Si clathrates, M{sub 8}Si{sub 46} (M = Na, Mg, K, Ca Rb, Sr, Cs, or Ba), were obtained. It is found that the lattice thermal conductivities of M{sub 8}Si{sub 46}, where M is IIA elements (i.e., M = Mg, Ca, Sr, or Ba) tend to be lower than those of M{sub 8}Si{sub 46}, where M is IA elements (i.e., M = Na, K, Rb, or Cs). Those of {sup m}M{sub 8}Si{sub 46}, where m was artificially modified atomic weight were also obtained. The obtained lattice thermal conductivity can be regarded as a function of a characteristic frequency, f{sub c}. That indicates minimum values around f{sub c}=2-4 THz, which corresponds to the center of the frequencies of the transverse acoustic phonon modes associated with Si cages.

  20. Dynamical Analysis of Stock Market Instability by Cross-correlation Matrix

    Takaishi, Tetsuya

    2016-08-01

    We study stock market instability by using cross-correlations constructed from the return time series of 366 stocks traded on the Tokyo Stock Exchange from January 5, 1998 to December 30, 2013. To investigate the dynamical evolution of the cross-correlations, crosscorrelation matrices are calculated with a rolling window of 400 days. To quantify the volatile market stages where the potential risk is high, we apply the principal components analysis and measure the cumulative risk fraction (CRF), which is the system variance associated with the first few principal components. From the CRF, we detected three volatile market stages corresponding to the bankruptcy of Lehman Brothers, the 2011 Tohoku Region Pacific Coast Earthquake, and the FRB QE3 reduction observation in the study period. We further apply the random matrix theory for the risk analysis and find that the first eigenvector is more equally de-localized when the market is volatile.