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See detailAnalysis of the non-Markovianity for electron transfer reactions in the oligothiophene-fullerene in an heterojunction
Mangaud, Etienne; Meier, Christoph; Desouter, Michèle ULiege

in Chemical Physics (2017), 494

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See detailTowards laser control of open quantum systems: memeory effects
Puthumpally-Joseph, Raijumon; Atabek, Osman; Mangaud, Etienne et al

in Molecular Physics (2017)

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See detailIntroduction à la théorie Quantique : Concepts, Pratiques et Applications
Desouter, Michèle ULiege; Justum, Yves; Chapuisat, Xavier

Book published by Ellipses (2017)

Le livre, complètement autonome, expose les concepts de base de la théorie quantique, des exercices et leur correction. Néanmoins, en complément, nous signalons tout au long des chapitres des applications ... [more ▼]

Le livre, complètement autonome, expose les concepts de base de la théorie quantique, des exercices et leur correction. Néanmoins, en complément, nous signalons tout au long des chapitres des applications interactives permettant de visualiser et d’illustrer les concepts. Ces applications sont décrites sommairement dans le livre et offrent ainsi des figures complémentaires et un résumé des points importants. Des explications plus détaillées sont données sur le site. Les applications sont en format CDF (Computable Document Format) de la firme Wolfram Mathematica (Wolfram Research Inc, Illinois, United States). Les CDF sont hébergés sur un site compagnon, site du Laboratoire de Chimie Physique, Univ Paris Sud, Université Paris-Saclay : http://www.lcp.u-psud.fr/spip.php?article429. Les applications sont manipulables avec le logiciel Wolfram CDF Player de Wolfram Mathematica. Ce logiciel est téléchargeable gratuitement sur le site : https://www.wolfram.com/cdf-player/. [less ▲]

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See detailQuantum effects in ultrafast electron transfers in cytochrome
Firmino, Thiago; Mangaud, Etienne; Cailliez, Fabien et al

in Physical Chemistry Chemical Physics [=PCCP] (2016), 18

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See detailPhotodissociation of the carbon monoxide dication in the 3 Sigma- manifold: Quantum control simulation towards the C2+ + O channel
Vranckx, Stephane; Loreau, Jerome; Vaeck, Nathalie et al

in Journal of Chemical Physics (2015), 143

The photodissociation and laser assisted dissociation of the carbon monoxide dication X3Π CO2+ into the 3Σ− states are investigated. Ab initio electronic structure calculations of the adiabatic potential ... [more ▼]

The photodissociation and laser assisted dissociation of the carbon monoxide dication X3Π CO2+ into the 3Σ− states are investigated. Ab initio electronic structure calculations of the adiabatic potential energy curves, radial nonadiabatic couplings, and dipole moments for the X 3Π state are performed for 13 excited 3Σ− states of CO2+. The photodissociation cross section, calculated by time-dependent methods, shows that the C+ + O+ channels dominate the process in the studied energy range. The carbon monoxide dication CO2+ is an interesting candidate for control because it can be produced in a single, long lived, v = 0 vibrational state due to the instability of all the other excited vibrational states of the ground 3Π electronic state. In a spectral range of about 25 eV, perpendicular transition dipoles couple this 3Π state to a manifold of 3Σ− excited states leading to numerous C+ + O+ channels and a single C2+ + O channel. This unique channel is used as target for control calculations using local control theory. We illustrate the efficiency of this method in order to find a tailored electric field driving the photodissociation in a manifold of strongly interacting electronic states. The selected local pulses are then concatenated in a sequence inspired by the “laser distillation” strategy. Finally, the local pulse is compared with optimal control theory. [less ▲]

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See detailSimulation of the elementary evolution operator with the motional states of an ion in an anharmonic trap
Santos, Ludovic; Justum, Yves; Vaeck, Nathalie et al

in The journal of chemical physics (2015), 142

Following a recent proposal of L. Wang and D. Babikov, J. Chem. Phys. 137, 064301 (2012), we theoretically illustrate the possibility of using the motional states of a Cd+ ion trapped in a slightly ... [more ▼]

Following a recent proposal of L. Wang and D. Babikov, J. Chem. Phys. 137, 064301 (2012), we theoretically illustrate the possibility of using the motional states of a Cd+ ion trapped in a slightly anharmonic potential to simulate the single-particle time-dependent Schrödinger equation. The simulated wave packet is discretized on a spatial grid and the grid points are mapped on the ion motional states which define the qubit network. The localization probability at each grid point is obtained from the population in the corresponding motional state. The quantum gate is the elementary evolution operator corresponding to the time-dependent Schrödinger equation of the simulated system. The corresponding matrix can be estimated by any numerical algorithm. The radio-frequency field able to drive this unitary transformation among the qubit states of the ion is obtained by multi-target optimal control theory. The ion is assumed to be cooled in the ground motional state and the preliminary step consists in initializing the qubits with the amplitudes of the initial simulated wave packet. The time evolution of the localization probability at the grids points is then obtained by successive applications of the gate and reading out the motional state population. The gate field is always identical for a given simulated potential, only the field preparing the initial wave packet has to be optimized for different simulations. We check the stability of the simulation against decoherence due to fluctuating electric fields in the trap electrodes by applying dissipative Lindblad dynamics. [less ▲]

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See detailOptimal control of a Cope rearrangement by coupling the reaction path to a dissipative bath or a second active mode
Chenel, Aurélie; Meier, Christoph; Dive, Georges et al

in The Journal of Chimical Physics (2015), 142

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See detailExternal constraints on optimal control strategies in molecular orientation and photofragmentation: role of zero-area fields
Sugny, dominique; Vranckx, Stéphane; Ndong, Mamadou et al

in Journal of Modern Optics (2014), 61

We propose a new formulation of optimal and local control algorithms which enforces the constraint of time-integrated zero-area on the control field. The fulfillment of this requirement, crucial in many ... [more ▼]

We propose a new formulation of optimal and local control algorithms which enforces the constraint of time-integrated zero-area on the control field. The fulfillment of this requirement, crucial in many physical applications, ismathematically implemented by the introduction of a Lagrange multiplier aiming at penalizing the pulse area. This method allows one to design a control field with an area as small as possible, while bringing the dynamical system close to the target state. We test the efficiency of this approach on two control purposes in molecular dynamics, namely, orientation and photodissociation. [less ▲]

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See detailExternal constraints on optical control strategies in molecular orientation and photofragmentation: role of zero-area fields
Sugny, Dominique; Vranckx, Stéphane; Ndong, Mamadou et al

in Journal of Modern Optics (2014), 61

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See detailExciton dissociation at donor-acceptor heterojunctions: Dynamics using the collective effective mode representation of the spin-boson model
Chenel, Aurélie; Mangaud, Etienne; Burghardt, Irène et al

in Journal of Chemical Physics (2014), 140

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See detailDetermination of photodissociation and radiative association cross sections from the same time-dependent calculation
Vranckx, Stéphane; Loreau, Jérôme; Desouter, Michèle ULiege et al

in Journal of Physics : B Atomic Molecular & Optical Physics (2013), 46

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See detailQuantum gates in hyperfine levels of ultracold alkali dimers by revisiting constrained-phase optimal control design
Jaouadi, Amine; Barrez, Etienne; Justum, Yves et al

in Journal of Chemical Physics (2013), 139

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See detailExceptional points for logic operations at the molecular level
Jaouadi, Amine; Desouter, Michèle ULiege; Lefebvre, Roland et al

in Fortschritte der Physik = Progress of Physics (2013), 161(2-3), 162-177

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See detailSignatures of exceptional points in the laser control of non-adiabatic vibrational transfer
Jaouadi, A.; Desouter, Michèle ULiege; Lefebvre, Roland et al

in Journal of Physics : B Atomic Molecular & Optical Physics (2013), (46), 145402

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See detailRadiative stabilization and photodissociation of HeH+ in its two lowest 3 sigma plus states
Vranckx, Stéphane; Loreau, Jerôme; Desouter, Michèle ULiege et al

in Journal of Physics: Conference Series (2012), 288(2), 022109

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See detailControl in a dissipative environment: the example of a Cope rearrangement
Chenel, Aurélie; Dive, Georges ULiege; Meier, Christopher et al

in Journal of Physical Chemistry A (2012), 116

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See detailLaser control in open quantum systems: preliminary analysis toward the Cope rearrangement control in methyl-cyclopentadienylcarboxylate dimer
Dive, Georges ULiege; Robiette, Raphaël; Chenel, Aurélie et al

in Theoretical Chemistry Accounts : Theory, Computation, & Modeling (2012), 131(6), 1236-1247

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See detailImplementing quantum algorithms in hyperfine levels of ultracold polar molecules by optimal control
Pellegrini, Philippe; Vranckx, Stéphane; Desouter, Michèle ULiege

in Physical Chemistry Chemical Physics [=PCCP] (2011), 13

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See detailQuantum gates driven by microwave pulses in hyperfine levels of ultracold heteronuclear dimers
Pellegrini, Philippe; Desouter, Michèle ULiege

in European Physical Journal D -- Atoms, Molecules, Clusters & Optical Physics (2011), 64

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See detailLocal control of non-adiabatic dissociation dynamics
Bomble, Laëtitia; Chenel, Aurélie; Meier, Chris et al

in Journal of Chemical Physics (2011), 134

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