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One-photon and multi-photon absorption, spontaneous and stimulated photon emission, resonance Raman scattering and electron transfer are important molecular processes that commonly involve combined vibrational-electronic (vibronic) transitions. The corresponding vibronic transition profiles in the energy domain are usually determined by Franck-Condon factors (FCFs), the squared norm of overlap integrals between vibrational wavefunctions of different electronic states. FC profiles are typically highly congested for large molecular systems and the spectra usually become not well-resolvable at elevated temperatures. The (theoretical) analyses of such spectra are even more difficult when vibrational mode mixing (Duschinsky) effects are significant, because contributions from different modes are in general not separable, even within the harmonic approximation. A few decades ago Doktorov, Malkin and Man'ko [1979 J. Mol. Spectrosc. 77, 178] developed a coherent state-based generating function approach and exploited the dynamical symmetry of vibrational Hamiltonians for the Duschinsky relation to describe FC transitions at zero Kelvin. Recently, the present authors extended the method to incorporate thermal, single vibronic level, non-Condon and multi-photon effects in energy, time and probability density domains for the efficient calculation and interpretation of vibronic spectra. Herein, recent developments and corresponding generating functions are presented for single vibronic levels related to fluorescence, resonance Raman scattering and anharmonic transition.
LatticeQCD using OpenCL
(2011)
TRENTOOL : an open source toolbox to estimate neural directed interactions with transfer entropy
(2011)
To investigate directed interactions in neural networks we often use Norbert Wiener's famous definition of observational causality. Wiener’s definition states that an improvement of the prediction of the future of a time series X from its own past by the incorporation of information from the past of a second time series Y is seen as an indication of a causal interaction from Y to X. Early implementations of Wiener's principle – such as Granger causality – modelled interacting systems by linear autoregressive processes and the interactions themselves were also assumed to be linear. However, in complex systems – such as the brain – nonlinear behaviour of its parts and nonlinear interactions between them have to be expected. In fact nonlinear power-to-power or phase-to-power interactions between frequencies are reported frequently. To cover all types of non-linear interactions in the brain, and thereby to fully chart the neural networks of interest, it is useful to implement Wiener's principle in a way that is free of a model of the interaction [1]. Indeed, it is possible to reformulate Wiener's principle based on information theoretic quantities to obtain the desired model-freeness. The resulting measure was originally formulated by Schreiber [2] and termed transfer entropy (TE). Shortly after its publication transfer entropy found applications to neurophysiological data. With the introduction of new, data efficient estimators (e.g. [3]) TE has experienced a rapid surge of interest (e.g. [4]). Applications of TE in neuroscience range from recordings in cultured neuronal populations to functional magnetic resonanace imaging (fMRI) signals. Despite widespread interest in TE, no publicly available toolbox exists that guides the user through the difficulties of this powerful technique. TRENTOOL (the TRansfer ENtropy TOOLbox) fills this gap for the neurosciences by bundling data efficient estimation algorithms with the necessary parameter estimation routines and nonparametric statistical testing procedures for comparison to surrogate data or between experimental conditions. TRENTOOL is an open source MATLAB toolbox based on the Fieldtrip data format. ...
In recent years, Hagedorn states have been used to explain the equilibrium and transport properties of a hadron gas close to the QCD critical temperature. These massive resonances are shown to lower h/s to near the AdS/CFT limit close to the phase transition. A comparison of the Hagedorn model to recent lattice results is made and it is found that the hadrons can reach chemical equilibrium almost immediately, well before the chemical freeze-out temperatures found in thermal fits for a hadron gas without Hagedorn states.
To investigate the formation and the propagation of relativistic shock waves in viscous gluon matter we solve the relativistic Riemann problem using a microscopic parton cascade. We demonstrate the transition from ideal to viscous shock waves by varying the shear viscosity to entropy density ratio n/s. Furthermore we compare our results with those obtained by solving the relativistic causal dissipative fluid equations of Israel and Stewart (IS), in order to show the validity of the IS hydrodynamics. Employing the parton cascade we also investigate the formation of Mach shocks induced by a high-energy gluon traversing viscous gluon matter. For n/s = 0.08 a Mach cone structure is observed, whereas the signal smears out for n/s >=0.32.
There is little doubt that Quantumchromodynamics (QCD) is the theory which describes strong interaction physics. Lattice gauge simulations of QCD predict that in the m,T plane there is a line where a transition from confined hadronic matter to deconfined quarks takes place. The transition is either a cross over (at low m) or of first order (at high m). It is the goal of the present and future heavy ion experiment at RHIC and FAIR to study this phase transition at different locations in the m,T plane and to explore the properties of the deconfined phase. It is the purpose of this contribution to discuss some of the observables which are considered as useful for this purpose.
We discuss the present collective flow signals for the phase transition to quark-gluon plasma (QGP) and the collective flow as a barometer for the equation of state (EoS). A study of Mach shocks induced by fast partonic jets propagating through the QGP is given. We predict a significant deformation of Mach shocks in central Au+Au collisions at RHIC and LHC energies as compared to the case of jet propagation in a static medium. Results of a hydrodynamical study of jet energy loss are presented.