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showing 10 items of 4526 documents
Misinterpretation risks of global stochastic optimisation of kinetic models revealed by multiple optimisation runs
2016
Abstract One of use cases for metabolic network optimisation of biotechnologically applied microorganisms is the in silico design of new strains with an improved distribution of metabolic fluxes. Global stochastic optimisation methods (genetic algorithms, evolutionary programing, particle swarm and others) can optimise complicated nonlinear kinetic models and are friendly for unexperienced user: they can return optimisation results with default method settings (population size, number of generations and others) and without adaptation of the model. Drawbacks of these methods (stochastic behaviour, undefined duration of optimisation, possible stagnation and no guaranty of reaching optima) cau…
A many-body approach to transport in quantum systems : From the transient regime to the stationary state
2022
We review one of the most versatile theoretical approaches to the study of time-dependent correlated quantum transport in nano-systems: the non-equilibrium Green's function (NEGF) formalism. Within this formalism, one can treat, on the same footing, inter-particle interactions, external drives and/or perturbations, and coupling to baths with a (piece-wise) continuum set of degrees of freedom. After a historical overview on the theory of transport in quantum systems, we present a modern introduction of the NEGF approach to quantum transport. We discuss the inclusion of inter-particle interactions using diagrammatic techniques, and the use of the so-called embedding and inbedding techniques w…
Domains of time-dependent density-potential mappings
2011
The key element in time-dependent density functional theory is the one-to-one correspondence between the one-particle density and the external potential. In most approaches this mapping is transformed into a certain type of Sturm-Liouville problem. Here we give conditions for existence and uniqueness of solutions and construct the weighted Sobolev space they lie in. As a result the class of v-representable densities is considerably widened with respect to previous work.
Meta-work and the analogous Jarzynski relation in ensembles of dynamical trajectories
2014
Recently there has been growing interest in extending the thermodynamic method from static configurations to dynamical trajectories. In this approach, ensembles of trajectories are treated in an analogous manner to ensembles of configurations in equilibrium statistical mechanics: generating functions of dynamical observables are interpreted as partition sums, and the statistical properties of trajectory ensembles are encoded in free-energy functions that can be obtained through large-deviation methods in a suitable large time limit. This establishes what one can call a 'thermodynamics of trajectories'. In this paper we go a step further, and make a first connection to fluctuation theorems b…
Newton algorithm for Hamiltonian characterization in quantum control
2014
We propose a Newton algorithm to characterize the Hamiltonian of a quantum system interacting with a given laser field. The algorithm is based on the assumption that the evolution operator of the system is perfectly known at a fixed time. The computational scheme uses the Crank-Nicholson approximation to explicitly determine the derivatives of the propagator with respect to the Hamiltonians of the system. In order to globalize this algorithm, we use a continuation method that improves its convergence properties. This technique is applied to a two-level quantum system and to a molecular one with a double-well potential. The numerical tests show that accurate estimates of the unknown paramete…
Large-distance asymptotic behaviour of multi-point correlation functions in massless quantum models
2014
We provide a microscopic model setting that allows us to readily access to the large-distance asymptotic behaviour of multi-point correlation functions in massless, one-dimensional, quantum models. The method of analysis we propose is based on the form factor expansion of the correlation functions and does not build on any field theory reasonings. It constitutes an extension of the restricted sum techniques leading to the large-distance asymptotic behaviour of two-point correlation functions obtained previously.
Integrable Hamiltonian systems with swallowtails
2010
International audience; We consider two-degree-of-freedom integrable Hamiltonian systems with bifurcation diagrams containing swallowtail structures. The global properties of the action coordinates in such systems together with the parallel transport of the period lattice and corresponding quantum cells in the joint spectrum are described in detail. The relation to the concept of bidromy which was introduced in Sadovski´ı and Zhilinski´ı (2007 Ann. Phys. 322 164–200) is discussed.
Infant mortality across species. A global probe of congenital abnormalities
2019
Infant mortality, by which we understand the postnatal stage during which mortality is declining, is a manifestation and embodiment of congenital abnormalities. Severe defects will translate into death occurring shortly after birth whereas slighter anomalies may contribute to death much later, possibly only in adult age. While for many species birth defects would be nearly impossible to identify, infant mortality provides a convenient global assessment. In the present paper we examine a broad range of species from mammals to fish to gastropods to insects. One of the objectives of our comparative analysis is to test a conjecture suggested by reliability engineering according to which the fre…
Brownian motion in trapping enclosures: Steep potential wells, bistable wells and false bistability of induced Feynman-Kac (well) potentials
2019
We investigate signatures of convergence for a sequence of diffusion processes on a line, in conservative force fields stemming from superharmonic potentials $U(x)\sim x^m$, $m=2n \geq 2$. This is paralleled by a transformation of each $m$-th diffusion generator $L = D\Delta + b(x)\nabla $, and likewise the related Fokker-Planck operator $L^*= D\Delta - \nabla [b(x)\, \cdot]$, into the affiliated Schr\"{o}dinger one $\hat{H}= - D\Delta + {\cal{V}}(x)$. Upon a proper adjustment of operator domains, the dynamics is set by semigroups $\exp(tL)$, $\exp(tL_*)$ and $\exp(-t\hat{H})$, with $t \geq 0$. The Feynman-Kac integral kernel of $\exp(-t\hat{H})$ is the major building block of the relaxatio…
Segmented relationships to model erosion of regression effect in Cox regression
2010
In this article we propose a parsimonious parameterisation to model the so-called erosion of the covariate effect in the Cox model, namely a covariate effect approaching to zero as the follow-up time increases. The proposed parameterisation is based on the segmented relationship where proper constraints are set to accomodate for the erosion. Relevant hypothesis testing is discussed. The approach is illustrated on two historical datasets in the survival analysis literature, and some simulation studies are presented to show how the proposed framework leads to a test for a global effect with good power as compared with alternative procedures. Finally, possible generalisations are also present…