Search results for "Quantum"
showing 10 items of 9714 documents
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.
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…
Cutting rules and positivity in finite temperature many-body theory
2022
Abstract For a given diagrammatic approximation in many-body perturbation theory it is not guaranteed that positive observables, such as the density or the spectral function, retain their positivity. For zero-temperature systems we developed a method [2014 Phys. Rev. B 90 115134] based on so-called cutting rules for Feynman diagrams that enforces these properties diagrammatically, thus solving the problem of negative spectral densities observed for various vertex approximations. In this work we extend this method to systems at finite temperature by formulating the cutting rules in terms of retarded N-point functions, thereby simplifying earlier approaches and simultaneously solving the issu…
Improving the speed estimation by load torque estimation in induction motor drives: an MRAS and NUIO approach
2021
This paper proposes the application of the NUIO inside a FOC induction motor drive for the simultaneous estimation of the load torque and the rotor speed. The idea is to estimate at first the speed with the current model in parallel with a reference model developed on the basis of the voltage model of the induction machine. Then, the estimated speed is given as input to a nonlinear unknown input observer (NUIO) to estimate the load torque. This estimation is then used to correct the previous estimation of the speed. Simulation and experimental results confirm the goodness of the method for an extended range of speed and different load torque, and they confirm the reduction of error in trans…
Fluorescence quenching by trapped charge carriers in N,N-dimethylaminobenzylidene 1,3-indandione films
2010
Effects caused by the applied voltage on the steady state and time-resolved fluorescence of vacuum evaporated N,N-dimethylaminobenzylidene 1,3-indandione films sandwiched between gold and aluminium electrodes were investigated and discussed. Fluorescence enhancement and quenching as well as the fluorescence band narrowing depending on the applied voltage have been observed. Fluorescence decay and recovery take place on a time scale of tens of seconds after voltage is switched on and off. Similar fluorescence decay also takes place after switching on the excitation light. These fluorescence changes are attributed to the exciton quenching by trapped charge carriers.
Regioselectivity of the OH Radical Addition to Uracil in Nucleic Acids. A Theoretical Approach Based on QM/MM Simulations.
2017
Oxidation of nucleic acids is ubiquitous in living beings under metabolic impairments and/or exposed to external agents such as radiation, pollutants, or drugs, playing a central role in the development of many diseases mediated by DNA/RNA degeneration. Great efforts have been devoted to unveil the molecular mechanisms behind the OH radical additions to the double bonds of nucleobases; however, the specific role of the biological environment remains relatively unexplored. The present contribution tackles the study of the OH radical addition to uracil from the gas phase to a full RNA macromolecule by means of quantum-chemistry methods combined with molecular dynamics simulations. It is shown…