Nonlinear breathing modes at a defect

Recent molecular dynamics (MD) simulations of Cubero et al (1999) of a DNA duplex containing the 'rogue' base difluorotoluene (F) in place of a thymine (T) base show that breathing events can occur on the nanosecond timescale, whereas breathing events in a normal DNA duplex take place on the microsecond timescale. The main aim of this paper is to analyse a nonlinear Klein-Gordon lattice model of the DNA duplex including both nonlinear interactions between opposing bases and a defect in the interaction at one lattice site; each of which can cause localisation of energy. Solutions for a breather mode either side of the defect are derived using multiple-scales asymptotics and are pieced together across the defect to form a solution which includes the effects of the nonlinearity and the defect. We consider defects in the inter-chain interactions and in the along chain interactions. In most cases we find in-phase breather modes and/or out-of-phase breather modes, with one case displaying a shifted mode.

Innovation implementation effectiveness : a multiorganizational test of Klein Conn and Sorra’s model.

In an empirical test and extension of Klein Conn and Sorra’s model of innovation implementation effectiveness, we apply structural equation modelling to identify the generalizability of their data-modified model in comparison with their theorised model. We examined the implementation of various types of innovations in a sample of 135 organizations. We found that the data supported the original model rather than the data-modified model, such that implementation climate mediated polices and practices and implementation effectiveness, while implementation effectiveness partially mediated the relationship between implementation climate and innovation effectiveness. Furthermore, we extend their model to suggest that non-financial resources availability plays a critical role in implementation policies and practices.

I. Exact solution of some nonlinear evolution equations. II. The similarity solution for the Korteweg-De Vries equation and the related Painleve Transcendent

In Part I, a method for finding solutions of certain diffusive dispersive nonlinear evolution equations is introduced. The method consists of a straightforward iteration procedure, applied to the equation as it stands (in most cases), which can be carried out to all terms, followed by a summation of the resulting infinite series, sometimes directly and other times in terms of traces of inverses of operators in an appropriate space.

We first illustrate our method with Burgers' and Thomas' equations, and show how it quickly leads to the Cole-Hopft transformation, which is known to linearize these equations.

We also apply this method to the Korteweg and de Vries, nonlinear (cubic) Schrödinger, Sine-Gordon, modified KdV and Boussinesq equations. In all these cases the multisoliton solutions are easily obtained and new expressions for some of them follow. More generally we show that the Marcenko integral equations, together with the inverse problem that originates them, follow naturally from our expressions.

Only solutions that are small in some sense (i.e., they tend to zero as the independent variable goes to ∞) are covered by our methods. However, by the study of the effect of writing the initial iterate u_1 = u_(1)(x,t) as a sum u_1 = ^∼/u_1 + ^≈/u_1 when we know the solution which results if u_1 = ^∼/u_1, we are led to expressions that describe the interaction of two arbitrary solutions, only one of which is small. This should not be confused with Backlund transformations and is more in the direction of performing the inverse scattering over an arbitrary “base” solution. Thus we are able to write expressions for the interaction of a cnoidal wave with a multisoliton in the case of the KdV equation; these expressions are somewhat different from the ones obtained by Wahlquist (1976). Similarly, we find multi-dark-pulse solutions and solutions describing the interaction of envelope-solitons with a uniform wave train in the case of the Schrodinger equation.

Other equations tractable by our method are presented. These include the following equations: Self-induced transparency, reduced Maxwell-Bloch, and a two-dimensional nonlinear Schrodinger. Higher order and matrix-valued equations with nonscalar dispersion functions are also presented.

In Part II, the second Painleve transcendent is treated in conjunction with the similarity solutions of the Korteweg-de Vries equat ion and the modified Korteweg-de Vries equation.

Entropy of Kaluza-Klein black hole from Kerr/CFT correspondence

We extend the recently proposed Kerr/CFT correspondence to examine the dual conformal field theory of four-dimensional Kaluza-Klein black hole in Einstein-Maxwell-Dilaton theory. For the extremal Kaluza-Klein black hole, the central charge and temperature of the dual conformal field are calculated following the approach of Guica, Hartman, Song and Strominger. Meanwhile, we show that the microscopic entropy given by the Cardy formula agrees with Bekenstein-Hawking entropy of extremal Kaluza-Klein black hole. For the non-extremal case, by studying the near-region wave equation of a neutral massless scalar field, we investigate the hidden conformal symmetry of Kaluza-Klein black hole, and find the left and right temperatures of the dual conformal field theory. Furthermore, we find that the entropy of non-extremal Kaluza-Klein black hole is reproduced by Cardy formula. (C) 2010 Elsevier B.V. All rights reserved.

Semiclassical scaling functions of sine-Gordon model

We present an analytic study of the finite size effects in sine-Gordon model, based on the semi-classical quantization of an appropriate kink background defined on a cylindrical geometry. The quasi-periodic kink is realized as an elliptic function with its real period related to the size of the system. The stability equation for the small quantum fluctuations around this classical background is of Lame type and the corresponding energy eigenvalues are selected inside the allowed bands by imposing periodic boundary conditions. We derive analytical expressions for the ground state and excited states scaling functions, which provide an explicit description of the flow between the IR and UV regimes of the model. Finally, the semiclassical form factors and two-point functions of the basic field and of the energy operator are obtained, completing the semiclassical quantization of the sine-Gordon model on the cylinder. (C) 2004 Elsevier B.V. All rights reserved.

The higher grading structure of the WKI hierarchy and the two-component short pulse equation

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Sólitons latentes, cordas negras, membranas negras e equações de estado em modelos de Kaluza-Klein

Neste trabalho investigamos soluções solitônicas em modelos de Kaluza-Klein com um número arbitrário de espaços internos toroidais, que descrevem o campo gravitacional de um objeto massivo compacto. Cada toro d_i-dimensional possui um fator de escala independente C_i, i = 1, ..., N, que é caracterizado pelo parâmetro ᵞi. Destacamos a solução fisicamente interessante correspondente à massa puntual. Para a solução geral obtemos equações de estado nos espaços externo e interno. Estas equações demonstram que a massa pontual solitônica possui equações de estado tipo poeira em todos os espaços. Obtemos também os parâmetros pósnewtonianos que nos possibilitam encontrar as fórmulas da precessão do periélio, do desvio da luz e do atraso no tempo de ecos de radar. Além disso, os experimentos gravitacionais levam a uma forte limitação nos parâmetros do modelo: T = ƩNi=1 diYi = −(2, 1±2, 3)×10⁻⁵. A solução para massa pontual com Y1 = . . . = YN = (1+ƩNi=1 di)⁻¹ contradiz esta restrição. A imposição T = 0 satisfaz essa limitação experimental e define uma nova classe de soluções que são indistinguíveis para a relatividade geral. Chamamos estas soluções de sólitons latentes. Cordas negras e membranas negras com Yi = 0 pertencem a esta classe. Além disso, a condição de estabilidade dos espaços internos destaca cordas/membranas negras de sólitons latentes, conduzindo exclusivamente para as equações de estado de corda/membrana negra p_i = −ε/2, i = 1, . . . ,N, nos espaços internos e ao número de dimensões externas d₀ = 3. As investigações do fluido perfeito multidimensional estático e esfericamente simétrico com equação de estado tipo poeira no espaço externo confirmam os resultados acima.

Constantes de Movimento para o Modelo Sinh-Gordon Supersimétrico N = 1 com Defeito

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Type-II super-Backlund transformation and integrable defects for the N=1 super sinh-Gordon model

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Analytische Ableitungen der Energie für den "Equation-of-Motion-Coupled-Cluster"-Ansatz zur Berechnung von Ionisationspotentialen

In der vorliegenden Arbeit wird die Theorie der analytischen zweiten Ableitungen für die EOMIP-CCSD-Methode formuliert sowie die durchgeführte Implementierung im Quantenchemieprogramm CFOUR beschrieben. Diese Ableitungen sind von Bedeutung bei der Bestimmung statischer Polarisierbarkeiten und harmonischer Schwingungsfrequenzen und in dieser Arbeit wird die Genauigkeit des EOMIP-CCSD-Ansatzes bei der Berechnung dieser Eigenschaften für verschiedene radikalische Systeme untersucht. Des Weiteren können mit Hilfe der ersten und zweiten Ableitungen vibronische Kopplungsparameter berechnet werden, welche zur Simulation von Molekülspektren in Kombination mit dem Köppel-Domcke-Cederbaum (KDC)-Modell - in der Arbeit am Beispiel des Formyloxyl (HCO2)-Radikals demonstriert - benötigt werden.rnrnDer konzeptionell einfache EOMIP-CC-Ansatz wurde gewählt, da hier die Wellenfunktion eines Radikalsystems ausgehend von einem stabilen geschlossenschaligen Zustand durch die Entfernung eines Elektrons gebildet wird und somit die Problematik der Symmetriebrechung umgangen werden kann. Im Rahmen der Implementierung wurden neue Programmteile zur Lösung der erforderlichen Gleichungen für die gestörten EOMIP-CC-Amplituden und die gestörten Lagrange-Multiplikatoren zeta zum Quantenchemieprogramm CFOUR hinzugefügt. Die unter Verwendung des Programms bestimmten Eigenschaften werden hinsichtlich ihrer Leistungsfähigkeit im Vergleich zu etablierten Methoden wie z.B. CCSD(T) untersucht. Bei der Berechnung von Polarisierbarkeiten und harmonischen Schwingungsfrequenzen liefert die EOMIP-CCSD-Theorie meist gute Resultate, welche nur wenig von den CCSD(T)-Ergebnissen abweichen. Einzig bei der Betrachtung von Radikalen, für die die entsprechenden Anionen nicht stabil sind (z.B. NH2⁻ und CH3⁻), liefert der EOMIP-CCSD-Ansatz aufgrund methodischer Nachteile keine aussagekräftige Beschreibung. rnrnDie Ableitungen der EOMIP-CCSD-Energie lassen sich auch zur Simulation vibronischer Kopplungen innerhalb des KDC-Modells einsetzen.rnZur Kopplung verschiedener radikalischer Zustände in einem solchen Modellpotential spielen vor allem die Ableitungen von Übergangsmatrixelementen eine wichtige Rolle. Diese sogenannten Kopplungskonstanten können in der EOMIP-CC-Theorie besonders leicht definiert und berechnet werden. Bei der Betrachtung des Photoelektronenspektrums von HCO2⁻ werden zwei Alternativen untersucht: Die vertikale Bestimmung an der Gleichgewichtsgeometrie des HCO2⁻-Anions und die Ermittlung adiabatischer Kraftkonstanten an den Gleichgewichtsgeometrien des Radikals. Lediglich das adiabatische Modell liefert bei Beschränkung auf harmonische Kraftkonstanten eine qualitativ sinnvolle Beschreibung des Spektrums. Erweitert man beide Modelle um kubische und quartische Kraftkonstanten, so nähern sich diese einander an und ermöglichen eine vollständige Zuordnung des gemessenen Spektrums innerhalb der ersten 1500 cm⁻¹. Die adiabatische Darstellung erreicht dabei nahezu quantitative Genauigkeit.

Detailed analysis of a conservative difference approximation for the time fractional diffusion equation

Diffusion equations that use time fractional derivatives are attractive because they describe a wealth of problems involving non-Markovian Random walks. The time fractional diffusion equation (TFDE) is obtained from the standard diffusion equation by replacing the first-order time derivative with a fractional derivative of order α ∈ (0, 1). Developing numerical methods for solving fractional partial differential equations is a new research field and the theoretical analysis of the numerical methods associated with them is not fully developed. In this paper an explicit conservative difference approximation (ECDA) for TFDE is proposed. We give a detailed analysis for this ECDA and generate discrete models of random walk suitable for simulating random variables whose spatial probability density evolves in time according to this fractional diffusion equation. The stability and convergence of the ECDA for TFDE in a bounded domain are discussed. Finally, some numerical examples are presented to show the application of the present technique.